Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8872. 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-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=70,calcall) pm6 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=70,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=70,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=70,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45821 -0.68746 -0.25331 H -1.29606 -1.24139 -1.17008 H -1.98711 -1.24136 0.51215 C -1.4544 0.69432 -0.25472 H -1.98064 1.2528 0.5092 H -1.28904 1.24476 -1.17305 C 1.25826 -0.70838 -0.28529 C 1.26183 0.70276 -0.28498 H 1.84278 -1.2268 -1.04488 H 1.84916 1.21867 -1.04408 C 0.38312 1.4094 0.51018 H 0.27201 2.48011 0.40202 H 0.06648 1.03898 1.48021 C 0.37614 -1.41123 0.50943 H 0.25991 -2.48134 0.4003 H 0.06203 -1.04094 1.48036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 70 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458205 -0.687455 -0.253310 2 1 0 -1.296058 -1.241389 -1.170083 3 1 0 -1.987111 -1.241360 0.512146 4 6 0 -1.454403 0.694324 -0.254720 5 1 0 -1.980644 1.252798 0.509199 6 1 0 -1.289043 1.244756 -1.173050 7 6 0 1.258260 -0.708379 -0.285287 8 6 0 1.261830 0.702758 -0.284979 9 1 0 1.842781 -1.226796 -1.044878 10 1 0 1.849160 1.218671 -1.044084 11 6 0 0.383124 1.409399 0.510175 12 1 0 0.272011 2.480106 0.402020 13 1 0 0.066475 1.038983 1.480206 14 6 0 0.376143 -1.411229 0.509431 15 1 0 0.259907 -2.481335 0.400304 16 1 0 0.062031 -1.040944 1.480357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083332 0.000000 3 H 1.082809 1.818639 0.000000 4 C 1.381785 2.147079 2.149124 0.000000 5 H 2.149173 3.083766 2.494168 1.082772 0.000000 6 H 2.146620 2.486157 3.083498 1.083351 1.818884 7 C 2.716734 2.755268 3.384140 3.054022 3.868840 8 C 3.054879 3.332553 3.869189 2.716415 3.383327 9 H 3.437147 3.141369 4.134321 3.896983 4.814781 10 H 3.898372 3.995018 4.815660 3.436796 4.132947 11 C 2.893130 3.559438 3.555916 2.114924 2.368950 12 H 3.668317 4.333575 4.354890 2.569208 2.567533 13 H 2.882762 3.752416 3.217813 2.332773 2.275800 14 C 2.114345 2.376104 2.369353 2.892780 3.556893 15 H 2.568487 2.534681 2.568878 3.667796 4.356108 16 H 2.332739 2.984865 2.275210 2.884652 3.221323 6 7 8 9 10 6 H 0.000000 7 C 3.330407 0.000000 8 C 2.754884 1.411142 0.000000 9 H 3.991656 1.089679 2.153632 0.000000 10 H 3.140960 2.153708 1.089662 2.445475 0.000000 11 C 2.378339 2.425615 1.379759 3.390916 2.145078 12 H 2.538469 3.407567 2.147248 4.278078 2.483915 13 H 2.986560 2.755103 2.158193 3.829500 3.095528 14 C 3.557786 1.379748 2.425793 2.144975 3.391100 15 H 4.331102 2.147118 3.407625 2.483528 4.278087 16 H 3.753717 2.158486 2.756161 3.095549 3.830469 11 12 13 14 15 11 C 0.000000 12 H 1.081877 0.000000 13 H 1.085557 1.811509 0.000000 14 C 2.820637 3.894210 2.653646 0.000000 15 H 3.894235 4.961456 3.687308 1.081918 0.000000 16 H 2.654908 3.688454 2.079932 1.085576 1.811186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3988137 3.8668679 2.4559297 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0495109656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860381779 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.05769 -0.95264 -0.92623 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61928 -0.58825 -0.53046 -0.51234 Alpha occ. eigenvalues -- -0.50178 -0.46229 -0.46104 -0.44024 -0.42924 Alpha occ. eigenvalues -- -0.32757 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21630 0.21821 0.22492 Alpha virt. eigenvalues -- 0.22900 0.23495 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280411 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856126 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862566 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280278 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862524 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856166 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.154002 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153859 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862499 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268427 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865306 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850784 0.000000 0.000000 0.000000 14 C 0.000000 4.268405 0.000000 0.000000 15 H 0.000000 0.000000 0.865340 0.000000 16 H 0.000000 0.000000 0.000000 0.850807 Mulliken charges: 1 1 C -0.280411 2 H 0.143874 3 H 0.137434 4 C -0.280278 5 H 0.137476 6 H 0.143834 7 C -0.154002 8 C -0.153859 9 H 0.137501 10 H 0.137501 11 C -0.268427 12 H 0.134694 13 H 0.149216 14 C -0.268405 15 H 0.134660 16 H 0.149193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000897 4 C 0.001032 7 C -0.016502 8 C -0.016358 11 C 0.015483 14 C 0.015447 APT charges: 1 1 C -0.280411 2 H 0.143874 3 H 0.137434 4 C -0.280278 5 H 0.137476 6 H 0.143834 7 C -0.154002 8 C -0.153859 9 H 0.137501 10 H 0.137501 11 C -0.268427 12 H 0.134694 13 H 0.149216 14 C -0.268405 15 H 0.134660 16 H 0.149193 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000897 4 C 0.001032 7 C -0.016502 8 C -0.016358 11 C 0.015483 14 C 0.015447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0006 Z= 0.1476 Tot= 0.5518 N-N= 1.440495109656D+02 E-N=-2.461488488395D+02 KE=-2.102712968186D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.472 0.025 60.151 -7.642 0.018 24.975 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023155 -0.000021505 0.000027874 2 1 -0.000032080 0.000030665 -0.000028046 3 1 -0.000004930 0.000014051 0.000004889 4 6 -0.000028739 -0.000036422 -0.000035037 5 1 -0.000005568 -0.000002912 -0.000001208 6 1 0.000018518 0.000032653 0.000030358 7 6 0.000030744 0.000035382 -0.000058233 8 6 0.000010208 -0.000020559 -0.000002097 9 1 0.000008119 -0.000008876 0.000008781 10 1 0.000005603 0.000007943 0.000009257 11 6 -0.000017788 -0.000081564 -0.000040994 12 1 -0.000002350 -0.000001346 0.000003044 13 1 -0.000005743 0.000051756 0.000034254 14 6 0.000003718 0.000001072 0.000054787 15 1 0.000000839 -0.000007018 -0.000005052 16 1 -0.000003706 0.000006681 -0.000002578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081564 RMS 0.000026124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468624 -0.694756 -0.242569 2 1 0 -1.332698 -1.238651 -1.170115 3 1 0 -2.023907 -1.238636 0.512036 4 6 0 -1.464803 0.701632 -0.243970 5 1 0 -2.017515 1.250178 0.509089 6 1 0 -1.325635 1.242168 -1.173022 7 6 0 1.233324 -0.702497 -0.283283 8 6 0 1.236866 0.696949 -0.282981 9 1 0 1.821441 -1.229425 -1.033940 10 1 0 1.827818 1.221345 -1.033164 11 6 0 0.339252 1.404624 0.509892 12 1 0 0.240229 2.476975 0.402821 13 1 0 0.053204 1.042873 1.493450 14 6 0 0.332281 -1.406279 0.509161 15 1 0 0.228142 -2.478092 0.401112 16 1 0 0.048771 -1.044839 1.493595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083808 0.000000 3 H 1.083316 1.818627 0.000000 4 C 1.396394 2.154042 2.156103 0.000000 5 H 2.156163 3.079443 2.488823 1.083278 0.000000 6 H 2.153570 2.480831 3.079187 1.083829 1.818862 7 C 2.702266 2.767382 3.395517 3.041876 3.874112 8 C 3.042722 3.337097 3.874427 2.701954 3.394766 9 H 3.425882 3.157091 4.144494 3.892612 4.823583 10 H 3.893972 4.007393 4.824410 3.425534 4.143183 11 C 2.870890 3.550316 3.545609 2.077768 2.361823 12 H 3.660135 4.330602 4.352471 2.545057 2.571718 13 H 2.889478 3.771029 3.237723 2.332256 2.302134 14 C 2.077167 2.370701 2.362147 2.870541 3.546591 15 H 2.544333 2.537950 2.572991 3.659622 4.353692 16 H 2.332234 3.006888 2.301523 2.891401 3.241280 6 7 8 9 10 6 H 0.000000 7 C 3.334910 0.000000 8 C 2.766920 1.399450 0.000000 9 H 4.004023 1.089505 2.148624 0.000000 10 H 3.156621 2.148700 1.089490 2.450778 0.000000 11 C 2.372855 2.422487 1.391101 3.393894 2.151846 12 H 2.541645 3.400885 2.152232 4.278074 2.481753 13 H 3.008486 2.756044 2.162505 3.831149 3.092714 14 C 3.548619 1.391098 2.422671 2.151752 3.394084 15 H 4.328101 2.152098 3.400941 2.481360 4.278078 16 H 3.772299 2.162790 2.757104 3.092712 3.832116 11 12 13 14 15 11 C 0.000000 12 H 1.082224 0.000000 13 H 1.086312 1.811381 0.000000 14 C 2.810911 3.885801 2.654252 0.000000 15 H 3.885828 4.955083 3.690665 1.082268 0.000000 16 H 2.655545 3.691832 2.087717 1.086337 1.811052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4146167 3.9053335 2.4739492 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1669751771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.050545 0.000079 0.008190 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.111547351682 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014012202 -0.008216847 0.005686746 2 1 -0.000891636 0.000354782 -0.000252905 3 1 -0.000801109 0.000338418 -0.000478024 4 6 0.013987684 0.008091581 0.005630123 5 1 -0.000807458 -0.000326267 -0.000484713 6 1 -0.000837728 -0.000285127 -0.000190950 7 6 0.002181165 0.005726450 -0.002667234 8 6 0.002134028 -0.005723642 -0.002616503 9 1 0.000450214 -0.000191806 0.000577263 10 1 0.000447532 0.000187738 0.000576427 11 6 -0.015838964 -0.003711659 -0.003263657 12 1 -0.000259407 -0.000205040 -0.000170323 13 1 0.001143463 0.000471497 0.000512925 14 6 -0.015810339 0.003712270 -0.003155844 15 1 -0.000255109 0.000198063 -0.000178062 16 1 0.001145461 -0.000420409 0.000474731 ------------------------------------------------------------------- Cartesian Forces: Max 0.015838964 RMS 0.005073545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000020163 at pt 45 Maximum DWI gradient std dev = 0.028211728 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.26130 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453216 -0.703470 -0.236306 2 1 0 -1.344453 -1.235049 -1.174808 3 1 0 -2.035780 -1.235208 0.506673 4 6 0 -1.449404 0.710244 -0.237709 5 1 0 -2.029500 1.246790 0.503706 6 1 0 -1.336830 1.239200 -1.177207 7 6 0 1.235643 -0.696328 -0.286125 8 6 0 1.239147 0.690751 -0.285780 9 1 0 1.827932 -1.232311 -1.026515 10 1 0 1.834264 1.224186 -1.025736 11 6 0 0.321946 1.400597 0.506074 12 1 0 0.237333 2.474701 0.400573 13 1 0 0.067959 1.048371 1.502236 14 6 0 0.315031 -1.402211 0.505410 15 1 0 0.225285 -2.475838 0.398952 16 1 0 0.063505 -1.049873 1.502156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084063 0.000000 3 H 1.083579 1.818052 0.000000 4 C 1.413720 2.161789 2.163960 0.000000 5 H 2.164079 3.073471 2.482008 1.083554 0.000000 6 H 2.161669 2.474262 3.073545 1.084031 1.818053 7 C 2.689330 2.781524 3.408978 3.031545 3.880811 8 C 3.032346 3.342764 3.881037 2.689052 3.408301 9 H 3.416143 3.175850 4.156794 3.890586 4.833973 10 H 3.891861 4.021728 4.834680 3.415786 4.155523 11 C 2.851215 3.542440 3.536430 2.041441 2.356472 12 H 3.655728 4.329679 4.352210 2.523053 2.580103 13 H 2.899215 3.791501 3.260613 2.333266 2.331473 14 C 2.040852 2.367480 2.356735 2.850951 3.537518 15 H 2.522341 2.545655 2.581314 3.655276 4.353503 16 H 2.332956 3.030309 2.330736 2.900695 3.263776 6 7 8 9 10 6 H 0.000000 7 C 3.340347 0.000000 8 C 2.780485 1.387083 0.000000 9 H 4.018307 1.089157 2.143251 0.000000 10 H 3.174745 2.143302 1.089152 2.456505 0.000000 11 C 2.368760 2.420643 1.404340 3.398385 2.159784 12 H 2.548302 3.394643 2.158052 4.278846 2.479584 13 H 3.031380 2.757842 2.167158 3.833223 3.088913 14 C 3.540748 1.404395 2.420839 2.159752 3.398593 15 H 4.327354 2.157965 3.394712 2.479273 4.278870 16 H 3.792068 2.167222 2.758373 3.088796 3.833688 11 12 13 14 15 11 C 0.000000 12 H 1.082585 0.000000 13 H 1.086697 1.810184 0.000000 14 C 2.802816 3.879108 2.657077 0.000000 15 H 3.879119 4.950555 3.696219 1.082619 0.000000 16 H 2.657776 3.696799 2.098249 1.086697 1.810140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4256607 3.9389318 2.4889616 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2424541180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000206 0.000022 0.000172 Rot= 1.000000 -0.000002 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.107286635315 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.62D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029471689 -0.016349178 0.012072607 2 1 -0.001776384 0.000653114 -0.000547210 3 1 -0.001755211 0.000649775 -0.000959861 4 6 0.029515520 0.016200155 0.012112244 5 1 -0.001770579 -0.000648557 -0.000960089 6 1 -0.001752183 -0.000619215 -0.000535653 7 6 0.004078115 0.010440776 -0.005185644 8 6 0.004024794 -0.010480205 -0.005168961 9 1 0.001047246 -0.000458812 0.001258513 10 1 0.001045594 0.000451378 0.001257590 11 6 -0.032951234 -0.007799171 -0.007449240 12 1 -0.000492235 -0.000407805 -0.000368270 13 1 0.002354463 0.000878696 0.001122314 14 6 -0.032903693 0.007953708 -0.007407884 15 1 -0.000488232 0.000409192 -0.000358339 16 1 0.002352331 -0.000873853 0.001117882 ------------------------------------------------------------------- Cartesian Forces: Max 0.032951234 RMS 0.010516467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013495 at pt 17 Maximum DWI gradient std dev = 0.010498237 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.52258 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437633 -0.712030 -0.229882 2 1 0 -1.355403 -1.231123 -1.178650 3 1 0 -2.047140 -1.231310 0.501026 4 6 0 -1.433795 0.718728 -0.231267 5 1 0 -2.040955 1.242906 0.498053 6 1 0 -1.347656 1.235438 -1.180966 7 6 0 1.237764 -0.690980 -0.288858 8 6 0 1.241241 0.685384 -0.288506 9 1 0 1.834890 -1.235410 -1.018472 10 1 0 1.841217 1.227237 -1.017698 11 6 0 0.304557 1.396536 0.502035 12 1 0 0.234292 2.472356 0.398296 13 1 0 0.082456 1.053714 1.509786 14 6 0 0.297665 -1.398068 0.501391 15 1 0 0.222268 -2.473483 0.396731 16 1 0 0.077993 -1.055214 1.509675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084611 0.000000 3 H 1.084147 1.816539 0.000000 4 C 1.430764 2.169239 2.171426 0.000000 5 H 2.171558 3.066290 2.474226 1.084119 0.000000 6 H 2.169168 2.466574 3.066467 1.084591 1.816542 7 C 2.676130 2.794280 3.421471 3.021228 3.887048 8 C 3.022015 3.347823 3.887226 2.675857 3.420865 9 H 3.406642 3.194315 4.168818 3.888785 4.843973 10 H 3.890022 4.035817 4.844614 3.406282 4.167614 11 C 2.831428 3.533379 3.526479 2.004751 2.350542 12 H 3.651063 4.327776 4.351164 2.500815 2.588097 13 H 2.907743 3.809936 3.282394 2.332917 2.359719 14 C 2.004162 2.362847 2.350727 2.831177 3.527591 15 H 2.500127 2.552320 2.589225 3.650636 4.352470 16 H 2.332586 3.051666 2.358935 2.909167 3.285525 6 7 8 9 10 6 H 0.000000 7 C 3.345346 0.000000 8 C 2.793105 1.376368 0.000000 9 H 4.032381 1.088715 2.138860 0.000000 10 H 3.193060 2.138906 1.088712 2.462655 0.000000 11 C 2.363949 2.419527 1.417064 3.403087 2.167850 12 H 2.554720 3.389075 2.163080 4.279799 2.477412 13 H 3.052604 2.759314 2.170785 3.834475 3.084076 14 C 3.531679 1.417129 2.419721 2.167834 3.403294 15 H 4.325493 2.163004 3.389145 2.477130 4.279829 16 H 3.810395 2.170820 2.759762 3.083940 3.834860 11 12 13 14 15 11 C 0.000000 12 H 1.083091 0.000000 13 H 1.087391 1.808594 0.000000 14 C 2.794613 3.872315 2.659776 0.000000 15 H 3.872327 4.945855 3.701291 1.083124 0.000000 16 H 2.660404 3.701803 2.108932 1.087401 1.808576 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4369230 3.9737550 2.5038495 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3287848654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000157 0.000003 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.100362148236 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.25D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041922170 -0.022049629 0.017434698 2 1 -0.002329279 0.000978574 -0.000672296 3 1 -0.002362730 0.000980931 -0.001336781 4 6 0.041994821 0.021850343 0.017486021 5 1 -0.002383468 -0.000979429 -0.001337926 6 1 -0.002308968 -0.000948889 -0.000657442 7 6 0.005021455 0.012391469 -0.006894061 8 6 0.004962384 -0.012437476 -0.006883921 9 1 0.001590364 -0.000722210 0.001900563 10 1 0.001589958 0.000711142 0.001899098 11 6 -0.046317290 -0.011325272 -0.011378726 12 1 -0.000734853 -0.000572315 -0.000540706 13 1 0.003172689 0.001235018 0.001422956 14 6 -0.046258381 0.011553298 -0.011328901 15 1 -0.000729473 0.000575337 -0.000529859 16 1 0.003170602 -0.001240891 0.001417284 ------------------------------------------------------------------- Cartesian Forces: Max 0.046317290 RMS 0.014737394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021089 at pt 28 Maximum DWI gradient std dev = 0.006498029 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.78388 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421696 -0.720139 -0.223208 2 1 0 -1.365370 -1.226692 -1.181627 3 1 0 -2.057539 -1.226884 0.495302 4 6 0 -1.417830 0.726761 -0.224574 5 1 0 -2.051447 1.238488 0.492324 6 1 0 -1.357542 1.231127 -1.183881 7 6 0 1.239524 -0.686639 -0.291386 8 6 0 1.242981 0.681028 -0.291032 9 1 0 1.842290 -1.238839 -1.009679 10 1 0 1.848618 1.230614 -1.008912 11 6 0 0.287075 1.392203 0.497544 12 1 0 0.230761 2.469796 0.395759 13 1 0 0.096215 1.059127 1.516065 14 6 0 0.280204 -1.393648 0.496918 15 1 0 0.218762 -2.470908 0.394239 16 1 0 0.091742 -1.060661 1.515931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085512 0.000000 3 H 1.085055 1.814164 0.000000 4 C 1.446906 2.175932 2.178113 0.000000 5 H 2.178254 3.057765 2.465381 1.085024 0.000000 6 H 2.175878 2.457832 3.058017 1.085490 1.814172 7 C 2.662303 2.805291 3.432399 3.010597 3.892403 8 C 3.011374 3.352022 3.892542 2.662034 3.431860 9 H 3.397233 3.212288 4.180165 3.886947 4.853282 10 H 3.888151 4.049432 4.853866 3.396871 4.179028 11 C 2.810937 3.522612 3.515229 1.967477 2.343574 12 H 3.645465 4.324327 4.348754 2.478071 2.594979 13 H 2.914603 3.826061 3.302493 2.330799 2.385931 14 C 1.966891 2.356545 2.343684 2.810694 3.516355 15 H 2.477405 2.557519 2.596027 3.645058 4.350068 16 H 2.330462 3.070434 2.385104 2.915998 3.305619 6 7 8 9 10 6 H 0.000000 7 C 3.349496 0.000000 8 C 2.804017 1.367672 0.000000 9 H 4.045987 1.088208 2.135771 0.000000 10 H 3.210931 2.135814 1.088206 2.469462 0.000000 11 C 2.357520 2.418916 1.428768 3.407756 2.175761 12 H 2.559741 3.384206 2.167017 4.280918 2.475102 13 H 3.071270 2.760749 2.173391 3.835207 3.078284 14 C 3.520901 1.428838 2.419108 2.175756 3.407961 15 H 4.322067 2.166945 3.384276 2.474838 4.280950 16 H 3.826448 2.173405 2.761149 3.078128 3.835542 11 12 13 14 15 11 C 0.000000 12 H 1.083853 0.000000 13 H 1.088463 1.806426 0.000000 14 C 2.785859 3.865084 2.662445 0.000000 15 H 3.865096 4.940719 3.706030 1.083886 0.000000 16 H 2.663045 3.706513 2.119793 1.088478 1.806412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4496080 4.0110145 2.5192054 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4364148967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000110 0.000001 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.915846696715E-01 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.16D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050462512 -0.024593742 0.021314784 2 1 -0.002461309 0.001267068 -0.000583488 3 1 -0.002517732 0.001272738 -0.001559184 4 6 0.050549521 0.024357388 0.021379263 5 1 -0.002541865 -0.001272316 -0.001561088 6 1 -0.002443494 -0.001237274 -0.000569454 7 6 0.004843467 0.011822453 -0.007535038 8 6 0.004789817 -0.011868023 -0.007527831 9 1 0.001979490 -0.000935314 0.002430515 10 1 0.001980418 0.000921588 0.002428759 11 6 -0.054855516 -0.014120533 -0.014801568 12 1 -0.001006997 -0.000719811 -0.000709381 13 1 0.003503986 0.001454199 0.001370942 14 6 -0.054782971 0.014391589 -0.014744116 15 1 -0.001000342 0.000724139 -0.000698494 16 1 0.003501015 -0.001464148 0.001365378 ------------------------------------------------------------------- Cartesian Forces: Max 0.054855516 RMS 0.017440190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018824 at pt 45 Maximum DWI gradient std dev = 0.004529013 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.04516 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405425 -0.727720 -0.216287 2 1 0 -1.374092 -1.221790 -1.183649 3 1 0 -2.066664 -1.221978 0.489651 4 6 0 -1.401531 0.734267 -0.217632 5 1 0 -2.060664 1.233583 0.486665 6 1 0 -1.366204 1.226331 -1.185851 7 6 0 1.240893 -0.683226 -0.293691 8 6 0 1.244336 0.677601 -0.293334 9 1 0 1.850006 -1.242567 -1.000144 10 1 0 1.856339 1.234289 -0.999383 11 6 0 0.269549 1.387585 0.492578 12 1 0 0.226596 2.466998 0.392890 13 1 0 0.108931 1.064521 1.520958 14 6 0 0.262703 -1.388944 0.491971 15 1 0 0.214622 -2.468092 0.391409 16 1 0 0.104447 -1.066094 1.520805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086681 0.000000 3 H 1.086222 1.810964 0.000000 4 C 1.461993 2.181766 2.183929 0.000000 5 H 2.184076 3.047981 2.455570 1.086189 0.000000 6 H 2.181722 2.448135 3.048306 1.086657 1.810977 7 C 2.647824 2.814289 3.441485 2.999580 3.896587 8 C 3.000349 3.355072 3.896690 2.647556 3.441008 9 H 3.387821 3.229383 4.190492 3.884931 4.861611 10 H 3.886106 4.062261 4.862142 3.387459 4.189422 11 C 2.789721 3.510005 3.502531 1.929697 2.335304 12 H 3.638792 4.319124 4.344761 2.454769 2.600320 13 H 2.919490 3.839463 3.320375 2.326641 2.409458 14 C 1.929118 2.348348 2.335345 2.789486 3.503670 15 H 2.454127 2.560876 2.601292 3.638404 4.346079 16 H 2.326305 3.086161 2.408589 2.920861 3.323501 6 7 8 9 10 6 H 0.000000 7 C 3.352509 0.000000 8 C 2.812935 1.360832 0.000000 9 H 4.058811 1.087638 2.133885 0.000000 10 H 3.227943 2.133926 1.087637 2.476864 0.000000 11 C 2.349216 2.418675 1.439425 3.412296 2.183426 12 H 2.562945 3.379956 2.169940 4.282158 2.472662 13 H 3.086912 2.762048 2.174973 3.835356 3.071543 14 C 3.508288 1.439499 2.418867 2.183429 3.412501 15 H 4.316888 2.169871 3.380025 2.472410 4.282191 16 H 3.839793 2.174969 2.762412 3.071368 3.835653 11 12 13 14 15 11 C 0.000000 12 H 1.084857 0.000000 13 H 1.089833 1.803698 0.000000 14 C 2.776538 3.857383 2.664948 0.000000 15 H 3.857396 4.935105 3.710311 1.084890 0.000000 16 H 2.665530 3.710774 2.130619 1.089852 1.803683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4640815 4.0510107 2.5351847 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5690294139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000063 0.000001 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.817051466863E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.52D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.53D-09 Max=5.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055784089 -0.024850886 0.023930803 2 1 -0.002285350 0.001491870 -0.000371289 3 1 -0.002345778 0.001499001 -0.001637924 4 6 0.055876875 0.024593018 0.024007266 5 1 -0.002371494 -0.001500758 -0.001640180 6 1 -0.002270393 -0.001462867 -0.000358174 7 6 0.003951019 0.010006086 -0.007436870 8 6 0.003908285 -0.010047716 -0.007431348 9 1 0.002222687 -0.001093784 0.002846983 10 1 0.002224838 0.001078328 0.002845168 11 6 -0.059569588 -0.016200557 -0.017647168 12 1 -0.001288084 -0.000843376 -0.000871178 13 1 0.003464799 0.001551834 0.001106570 14 6 -0.059482394 0.016493591 -0.017583461 15 1 -0.001280398 0.000849010 -0.000860402 16 1 0.003460889 -0.001562795 0.001101205 ------------------------------------------------------------------- Cartesian Forces: Max 0.059569588 RMS 0.018980114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014000 at pt 45 Maximum DWI gradient std dev = 0.003302998 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.30644 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388870 -0.734744 -0.209135 2 1 0 -1.381387 -1.216482 -1.184702 3 1 0 -2.074321 -1.216666 0.484219 4 6 0 -1.384949 0.741214 -0.210457 5 1 0 -2.068410 1.228262 0.481226 6 1 0 -1.373451 1.221118 -1.186860 7 6 0 1.241870 -0.680603 -0.295772 8 6 0 1.245301 0.674967 -0.295414 9 1 0 1.857932 -1.246553 -0.989867 10 1 0 1.864275 1.238219 -0.989112 11 6 0 0.252034 1.382712 0.487145 12 1 0 0.221712 2.463969 0.389638 13 1 0 0.120389 1.069811 1.524446 14 6 0 0.245215 -1.383984 0.486557 15 1 0 0.209767 -2.465043 0.388194 16 1 0 0.115891 -1.071421 1.524274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088052 0.000000 3 H 1.087581 1.807057 0.000000 4 C 1.475963 2.186719 2.188859 0.000000 5 H 2.189010 3.037118 2.444937 1.087547 0.000000 6 H 2.186682 2.437614 3.037517 1.088027 1.807077 7 C 2.632723 2.821141 3.448604 2.988147 3.899416 8 C 2.988910 3.356769 3.899486 2.632456 3.448186 9 H 3.378345 3.245312 4.199576 3.882651 4.868776 10 H 3.883799 4.074080 4.869261 3.377984 4.198571 11 C 2.767849 3.495560 3.488367 1.891529 2.325586 12 H 3.631015 4.312099 4.339100 2.430918 2.603847 13 H 2.922256 3.849928 3.335686 2.320325 2.429868 14 C 1.890961 2.338161 2.325564 2.767622 3.489515 15 H 2.430304 2.562163 2.604750 3.630645 4.340420 16 H 2.319992 3.098618 2.428959 2.923603 3.338811 6 7 8 9 10 6 H 0.000000 7 C 3.354174 0.000000 8 C 2.819720 1.355574 0.000000 9 H 4.070632 1.087014 2.133030 0.000000 10 H 3.243805 2.133069 1.087013 2.484780 0.000000 11 C 2.338933 2.418677 1.449097 3.416651 2.190784 12 H 2.564093 3.376217 2.171995 4.283483 2.470107 13 H 3.099295 2.763125 2.175596 3.834887 3.063898 14 C 3.493847 1.449174 2.418870 2.190793 3.416856 15 H 4.309891 2.171929 3.376287 2.469863 4.283517 16 H 3.850210 2.175577 2.763458 3.063704 3.835152 11 12 13 14 15 11 C 0.000000 12 H 1.086069 0.000000 13 H 1.091434 1.800481 0.000000 14 C 2.766704 3.849246 2.667190 0.000000 15 H 3.849258 4.929027 3.714060 1.086103 0.000000 16 H 2.667759 3.714509 2.141236 1.091456 1.800464 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4805243 4.0938389 2.5518530 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7283430392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.712595325531E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.38D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058629336 -0.023746316 0.025537053 2 1 -0.001926678 0.001649697 -0.000113560 3 1 -0.001983240 0.001654541 -0.001603443 4 6 0.058723597 0.023479303 0.025623775 5 1 -0.002009090 -0.001658871 -0.001605649 6 1 -0.001914801 -0.001622403 -0.000101300 7 6 0.002740945 0.007907326 -0.006939999 8 6 0.002709690 -0.007943426 -0.006935578 9 1 0.002350132 -0.001201316 0.003167006 10 1 0.002353316 0.001184881 0.003165283 11 6 -0.061526426 -0.017576056 -0.019862665 12 1 -0.001552418 -0.000934514 -0.001019771 13 1 0.003189537 0.001561909 0.000748474 14 6 -0.061424782 0.017876007 -0.019793914 15 1 -0.001543958 0.000941327 -0.001009185 16 1 0.003184838 -0.001572092 0.000743472 ------------------------------------------------------------------- Cartesian Forces: Max 0.061526426 RMS 0.019695632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010186 at pt 45 Maximum DWI gradient std dev = 0.002475258 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56772 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372089 -0.741210 -0.201776 2 1 0 -1.387170 -1.210827 -1.184838 3 1 0 -2.080427 -1.211024 0.479129 4 6 0 -1.368142 0.747605 -0.203072 5 1 0 -2.074602 1.222603 0.476129 6 1 0 -1.379199 1.215551 -1.186955 7 6 0 1.242469 -0.678613 -0.297643 8 6 0 1.245893 0.672967 -0.297284 9 1 0 1.865996 -1.250756 -0.978836 10 1 0 1.872350 1.242366 -0.978086 11 6 0 0.234578 1.377628 0.481273 12 1 0 0.216083 2.460742 0.385972 13 1 0 0.130473 1.074948 1.526582 14 6 0 0.227790 -1.378815 0.480705 15 1 0 0.204167 -2.461790 0.384563 16 1 0 0.125958 -1.076590 1.526394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089577 0.000000 3 H 1.089082 1.802607 0.000000 4 C 1.488821 2.190818 2.192938 0.000000 5 H 2.193090 3.025386 2.433636 1.089047 0.000000 6 H 2.190786 2.426392 3.025859 1.089551 1.802632 7 C 2.617063 2.825839 3.453762 2.976294 3.900808 8 C 2.977053 3.357001 3.900852 2.616796 3.453397 9 H 3.368775 3.259926 4.207314 3.880064 4.874704 10 H 3.881187 4.084774 4.875146 3.368416 4.206372 11 C 2.745434 3.479381 3.472804 1.853097 2.314384 12 H 3.622186 4.303287 4.331801 2.406570 2.605447 13 H 2.922900 3.857435 3.348269 2.311861 2.446959 14 C 1.852547 2.326016 2.314308 2.745216 3.473961 15 H 2.405987 2.561305 2.606287 3.621835 4.333120 16 H 2.311535 3.107790 2.446012 2.924222 3.351389 6 7 8 9 10 6 H 0.000000 7 C 3.354381 0.000000 8 C 2.824361 1.351585 0.000000 9 H 4.081332 1.086350 2.133015 0.000000 10 H 3.258362 2.133052 1.086349 2.493130 0.000000 11 C 2.326699 2.418817 1.457894 3.420795 2.197799 12 H 2.563108 3.372883 2.173357 4.284871 2.467451 13 H 3.108401 2.763930 2.175370 3.833804 3.055409 14 C 3.477677 1.457972 2.419011 2.197812 3.421000 15 H 4.301111 2.173292 3.372953 2.467212 4.284906 16 H 3.857677 2.175338 2.764237 3.055199 3.834040 11 12 13 14 15 11 C 0.000000 12 H 1.087456 0.000000 13 H 1.093217 1.796870 0.000000 14 C 2.756451 3.840743 2.669136 0.000000 15 H 3.840756 4.922546 3.717278 1.087491 0.000000 16 H 2.669693 3.717714 2.151543 1.093241 1.796851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4989742 4.1394543 2.5692097 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9145195974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.606273398546E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059488033 -0.021874593 0.026299001 2 1 -0.001481083 0.001745903 0.000139072 3 1 -0.001531298 0.001742926 -0.001485877 4 6 0.059581961 0.021608430 0.026393914 5 1 -0.001556175 -0.001749734 -0.001487706 6 1 -0.001472284 -0.001720909 0.000150558 7 6 0.001460017 0.005996015 -0.006256987 8 6 0.001438449 -0.006026158 -0.006253422 9 1 0.002389100 -0.001263258 0.003405517 10 1 0.002393072 0.001246434 0.003403992 11 6 -0.061416413 -0.018261808 -0.021415827 12 1 -0.001779009 -0.000988122 -0.001150600 13 1 0.002781132 0.001514968 0.000373098 14 6 -0.061301353 0.018557405 -0.021343116 15 1 -0.001770030 0.000995892 -0.001140259 16 1 0.002775882 -0.001523392 0.000368641 ------------------------------------------------------------------- Cartesian Forces: Max 0.061416413 RMS 0.019787315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0038797080 Current lowest Hessian eigenvalue = 0.0003190143 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001967006 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82901 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355139 -0.747139 -0.194233 2 1 0 -1.391442 -1.204872 -1.184146 3 1 0 -2.084989 -1.205118 0.474477 4 6 0 -1.351165 0.753459 -0.195501 5 1 0 -2.079246 1.216672 0.471473 6 1 0 -1.383445 1.209676 -1.186223 7 6 0 1.242711 -0.677110 -0.299323 8 6 0 1.246130 0.671457 -0.298964 9 1 0 1.874157 -1.255147 -0.967009 10 1 0 1.880527 1.246699 -0.966263 11 6 0 0.217222 1.372389 0.474993 12 1 0 0.209713 2.457360 0.381857 13 1 0 0.139149 1.079924 1.527469 14 6 0 0.210468 -1.373494 0.474447 15 1 0 0.197828 -2.458381 0.380483 16 1 0 0.134616 -1.081591 1.527267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091221 0.000000 3 H 1.090687 1.797787 0.000000 4 C 1.500604 2.194106 2.196222 0.000000 5 H 2.196372 3.012975 2.421798 1.090652 0.000000 6 H 2.194076 2.414562 3.013522 1.091195 1.797816 7 C 2.600918 2.828464 3.457043 2.964035 3.900761 8 C 2.964791 3.355732 3.900781 2.600648 3.456726 9 H 3.359108 3.273196 4.213694 3.877167 4.879397 10 H 3.878267 4.094320 4.879800 3.358749 4.212812 11 C 2.722606 3.461621 3.455968 1.814518 2.301744 12 H 3.612403 4.292785 4.322959 2.381798 2.605124 13 H 2.921526 3.862105 3.358124 2.301356 2.460712 14 C 1.813995 2.312029 2.301624 2.722399 3.457132 15 H 2.381250 2.558344 2.605907 3.612070 4.324275 16 H 2.301042 3.113810 2.459730 2.922821 3.361235 6 7 8 9 10 6 H 0.000000 7 C 3.353095 0.000000 8 C 2.826937 1.348571 0.000000 9 H 4.090890 1.085658 2.133659 0.000000 10 H 3.271585 2.133696 1.085657 2.501854 0.000000 11 C 2.312629 2.419017 1.465936 3.424726 2.204451 12 H 2.560028 3.369865 2.174196 4.286317 2.464700 13 H 3.114363 2.764451 2.174421 3.832131 3.046130 14 C 3.459935 1.466014 2.419211 2.204464 3.424932 15 H 4.290644 2.174131 3.369936 2.464464 4.286353 16 H 3.862311 2.174376 2.764735 3.045905 3.832340 11 12 13 14 15 11 C 0.000000 12 H 1.088986 0.000000 13 H 1.095142 1.792968 0.000000 14 C 2.745892 3.831973 2.670806 0.000000 15 H 3.831985 4.915755 3.720030 1.089021 0.000000 16 H 2.671353 3.720454 2.161520 1.095167 1.792947 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5193683 4.1877335 2.5872089 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1267359011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.501036360395E-01 A.U. after 13 cycles NFock= 12 Conv=0.15D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058626541 -0.019559065 0.026300761 2 1 -0.001016364 0.001788055 0.000356568 3 1 -0.001059059 0.001770549 -0.001310697 4 6 0.058719372 0.019302391 0.026401519 5 1 -0.001082143 -0.001779430 -0.001311890 6 1 -0.001010479 -0.001765721 0.000367419 7 6 0.000243422 0.004427604 -0.005500025 8 6 0.000228981 -0.004452006 -0.005497218 9 1 0.002360126 -0.001284647 0.003571227 10 1 0.002364613 0.001267907 0.003569973 11 6 -0.059612331 -0.018268794 -0.022280158 12 1 -0.001952327 -0.001001102 -0.001260671 13 1 0.002311962 0.001434927 0.000026091 14 6 -0.059485657 0.018550936 -0.022204609 15 1 -0.001943087 0.001009540 -0.001250626 16 1 0.002306429 -0.001441144 0.000022336 ------------------------------------------------------------------- Cartesian Forces: Max 0.059612331 RMS 0.019352329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001660518 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.09031 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338073 -0.752552 -0.186525 2 1 0 -1.394261 -1.198631 -1.182729 3 1 0 -2.088067 -1.198991 0.470335 4 6 0 -1.334071 0.758798 -0.187762 5 1 0 -2.082403 1.210512 0.467328 6 1 0 -1.386248 1.203508 -1.184768 7 6 0 1.242619 -0.675970 -0.300835 8 6 0 1.246034 0.670310 -0.300474 9 1 0 1.882419 -1.259710 -0.954300 10 1 0 1.888805 1.251204 -0.953559 11 6 0 0.200002 1.367059 0.468336 12 1 0 0.202614 2.453879 0.377245 13 1 0 0.146452 1.084772 1.527228 14 6 0 0.193287 -1.368083 0.467812 15 1 0 0.190761 -2.454870 0.375906 16 1 0 0.141900 -1.086457 1.527014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092962 0.000000 3 H 1.092366 1.792759 0.000000 4 C 1.511356 2.196613 2.198758 0.000000 5 H 2.198902 3.000032 2.409511 1.092331 0.000000 6 H 2.196584 2.402153 3.000653 1.092937 1.792792 7 C 2.584357 2.829143 3.458573 2.951386 3.899315 8 C 2.952140 3.352980 3.899316 2.584082 3.458299 9 H 3.349366 3.285201 4.218771 3.873986 4.882912 10 H 3.875064 4.102772 4.883281 3.349006 4.217946 11 C 2.699494 3.442449 3.438004 1.775902 2.287767 12 H 3.601771 4.280696 4.312695 2.356679 2.602955 13 H 2.918309 3.864142 3.365364 2.288974 2.471233 14 C 1.775414 2.296369 2.287613 2.699300 3.439173 15 H 2.356172 2.553385 2.603691 3.601457 4.314006 16 H 2.288674 3.116903 2.470221 2.919575 3.368460 6 7 8 9 10 6 H 0.000000 7 C 3.350331 0.000000 8 C 2.827576 1.346284 0.000000 9 H 4.099359 1.084949 2.134819 0.000000 10 H 3.283551 2.134855 1.084948 2.510922 0.000000 11 C 2.296887 2.419223 1.473334 3.428460 2.210716 12 H 2.554955 3.367099 2.174660 4.287832 2.461851 13 H 3.117402 2.764708 2.172868 3.829904 3.036083 14 C 3.440790 1.473410 2.419419 2.210728 3.428665 15 H 4.278597 2.174596 3.367171 2.461618 4.287868 16 H 3.864317 2.172813 2.764970 3.035843 3.830089 11 12 13 14 15 11 C 0.000000 12 H 1.090634 0.000000 13 H 1.097181 1.788874 0.000000 14 C 2.735150 3.823046 2.672275 0.000000 15 H 3.823057 4.908763 3.722441 1.090669 0.000000 16 H 2.672810 3.722853 2.171234 1.097207 1.788852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5415893 4.2385288 2.6057788 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3636922372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000001 0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.399471657788E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056150155 -0.016955243 0.025567344 2 1 -0.000579744 0.001783034 0.000522163 3 1 -0.000612937 0.001743779 -0.001098287 4 6 0.056241122 0.016715842 0.025671298 5 1 -0.000633640 -0.001754136 -0.001098667 6 1 -0.000576509 -0.001763409 0.000532434 7 6 -0.000834517 0.003206846 -0.004722212 8 6 -0.000844406 -0.003226092 -0.004720117 9 1 0.002277653 -0.001268887 0.003666876 10 1 0.002282364 0.001252629 0.003665942 11 6 -0.056275782 -0.017593376 -0.022421400 12 1 -0.002060790 -0.000971207 -0.001347880 13 1 0.001832202 0.001339864 -0.000265995 14 6 -0.056140261 0.017854149 -0.022344372 15 1 -0.002051560 0.000979987 -0.001338193 16 1 0.001826651 -0.001343780 -0.000268934 ------------------------------------------------------------------- Cartesian Forces: Max 0.056275782 RMS 0.018423748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006511 at pt 29 Maximum DWI gradient std dev = 0.001489012 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35161 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320935 -0.757460 -0.178666 2 1 0 -1.395725 -1.192081 -1.180694 3 1 0 -2.089755 -1.192656 0.466757 4 6 0 -1.316905 0.763633 -0.179870 5 1 0 -2.084164 1.204138 0.463751 6 1 0 -1.387703 1.197027 -1.182696 7 6 0 1.242208 -0.675096 -0.302196 8 6 0 1.245620 0.669432 -0.301835 9 1 0 1.890830 -1.264450 -0.940555 10 1 0 1.897234 1.255884 -0.939817 11 6 0 0.182953 1.361704 0.461323 12 1 0 0.194785 2.450363 0.372054 13 1 0 0.152462 1.089575 1.525982 14 6 0 0.176282 -1.362650 0.460823 15 1 0 0.182967 -2.451321 0.370750 16 1 0 0.147889 -1.091271 1.525758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094784 0.000000 3 H 1.094098 1.787673 0.000000 4 C 1.521099 2.198336 2.200566 0.000000 5 H 2.200701 2.986639 2.396802 1.094065 0.000000 6 H 2.198307 2.389123 2.987332 1.094761 1.787706 7 C 2.567439 2.828024 3.458487 2.938361 3.896530 8 C 2.939114 3.348780 3.896515 2.567155 3.458250 9 H 3.339603 3.296111 4.222646 3.870572 4.885343 10 H 3.871629 4.110247 4.885681 3.339239 4.221873 11 C 2.676213 3.422027 3.419062 1.737352 2.272588 12 H 3.590379 4.267101 4.301125 2.331284 2.599056 13 H 2.913461 3.863798 3.370174 2.274908 2.478700 14 C 1.736911 2.279228 2.272412 2.676038 3.420238 15 H 2.330824 2.546553 2.599754 3.590087 4.302430 16 H 2.274628 3.117337 2.477663 2.914698 3.373251 6 7 8 9 10 6 H 0.000000 7 C 3.346126 0.000000 8 C 2.826422 1.344532 0.000000 9 H 4.106858 1.084228 2.136389 0.000000 10 H 3.294430 2.136423 1.084226 2.520342 0.000000 11 C 2.279666 2.419408 1.480173 3.432024 2.216562 12 H 2.548012 3.364551 2.174878 4.289446 2.458885 13 H 3.117785 2.764751 2.170813 3.827161 3.025236 14 C 3.420402 1.480245 2.419605 2.216570 3.432228 15 H 4.265048 2.174815 3.364624 2.458654 4.289482 16 H 3.863945 2.170749 2.764993 3.024985 3.827323 11 12 13 14 15 11 C 0.000000 12 H 1.092377 0.000000 13 H 1.099310 1.784680 0.000000 14 C 2.724362 3.814091 2.673675 0.000000 15 H 3.814100 4.901698 3.724706 1.092411 0.000000 16 H 2.674199 3.725105 2.180851 1.099335 1.784659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5654948 4.2916995 2.6248309 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6239352501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000001 0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.304098980270E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052049761 -0.014123169 0.024082002 2 1 -0.000204365 0.001735026 0.000626730 3 1 -0.000224642 0.001667107 -0.000864399 4 6 0.052137262 0.013908435 0.024186000 5 1 -0.000242569 -0.001678224 -0.000863865 6 1 -0.000203465 -0.001718011 0.000636441 7 6 -0.001726968 0.002280889 -0.003943585 8 6 -0.001734593 -0.002295792 -0.003942169 9 1 0.002151293 -0.001216997 0.003689442 10 1 0.002155917 0.001201572 0.003688856 11 6 -0.051432861 -0.016212174 -0.021791256 12 1 -0.002094850 -0.000896222 -0.001410453 13 1 0.001377012 0.001243394 -0.000487926 14 6 -0.051292675 0.016444326 -0.021714618 15 1 -0.002085932 0.000905002 -0.001401204 16 1 0.001371675 -0.001245162 -0.000489997 ------------------------------------------------------------------- Cartesian Forces: Max 0.052137262 RMS 0.016995026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006752 at pt 29 Maximum DWI gradient std dev = 0.001431500 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61292 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303771 -0.761847 -0.170659 2 1 0 -1.395950 -1.185151 -1.178142 3 1 0 -2.090156 -1.186092 0.463799 4 6 0 -1.299712 0.767952 -0.171828 5 1 0 -2.084633 1.197529 0.460797 6 1 0 -1.387928 1.190161 -1.180103 7 6 0 1.241480 -0.674416 -0.303424 8 6 0 1.244890 0.668747 -0.303062 9 1 0 1.899508 -1.269391 -0.925502 10 1 0 1.905931 1.260762 -0.924765 11 6 0 0.166121 1.356411 0.453957 12 1 0 0.186192 2.446891 0.366130 13 1 0 0.157292 1.094487 1.523835 14 6 0 0.159498 -1.357282 0.453484 15 1 0 0.174409 -2.447813 0.364863 16 1 0 0.152699 -1.096187 1.523604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096679 0.000000 3 H 1.095866 1.782665 0.000000 4 C 1.529805 2.199213 2.201615 0.000000 5 H 2.201735 2.972805 2.383629 1.095835 0.000000 6 H 2.199181 2.375326 2.973569 1.096659 1.782697 7 C 2.550210 2.825247 3.456912 2.924961 3.892460 8 C 2.925714 3.343162 3.892433 2.549914 3.456706 9 H 3.329923 3.306201 4.225461 3.867014 4.886809 10 H 3.868050 4.116929 4.887117 3.329553 4.224735 11 C 2.652875 3.400492 3.399294 1.698987 2.256365 12 H 3.578286 4.252020 4.288340 2.305677 2.593553 13 H 2.907231 3.861345 3.372794 2.259371 2.483323 14 C 1.698603 2.260808 2.256182 2.652721 3.400476 15 H 2.305273 2.537954 2.594222 3.578018 4.289638 16 H 2.259118 3.115390 2.482270 2.908436 3.375847 6 7 8 9 10 6 H 0.000000 7 C 3.340509 0.000000 8 C 2.823615 1.343168 0.000000 9 H 4.113569 1.083502 2.138302 0.000000 10 H 3.304495 2.138335 1.083500 2.530161 0.000000 11 C 2.261164 2.419562 1.486507 3.435458 2.221928 12 H 2.539304 3.362216 2.174961 4.291214 2.455771 13 H 3.115789 2.764662 2.168335 3.823936 3.013474 14 C 3.398912 1.486573 2.419759 2.221928 3.435659 15 H 4.250021 2.174898 3.362291 2.455542 4.291252 16 H 3.861470 2.168263 2.764883 3.013215 3.824074 11 12 13 14 15 11 C 0.000000 12 H 1.094195 0.000000 13 H 1.101508 1.780481 0.000000 14 C 2.713701 3.805270 2.675225 0.000000 15 H 3.805276 4.894719 3.727117 1.094227 0.000000 16 H 2.675735 3.727502 2.190679 1.101532 1.780462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5909307 4.3471316 2.6442584 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9060147801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000001 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.217548248367E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046234613 -0.011075417 0.021798509 2 1 0.000085471 0.001644108 0.000665553 3 1 0.000083144 0.001541800 -0.000621058 4 6 0.046315422 0.010892460 0.021898604 5 1 0.000068229 -0.001552887 -0.000619583 6 1 0.000084367 -0.001629495 0.000674640 7 6 -0.002393140 0.001583133 -0.003164508 8 6 -0.002400430 -0.001594695 -0.003163744 9 1 0.001986382 -0.001126545 0.003629236 10 1 0.001990583 0.001112283 0.003629001 11 6 -0.045025145 -0.014082201 -0.020326941 12 1 -0.002044818 -0.000773606 -0.001446372 13 1 0.000971693 0.001156030 -0.000630518 14 6 -0.044886541 0.014278972 -0.020253398 15 1 -0.002036571 0.000782036 -0.001437679 16 1 0.000966742 -0.001155977 -0.000631743 ------------------------------------------------------------------- Cartesian Forces: Max 0.046315422 RMS 0.015035128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007287 at pt 19 Maximum DWI gradient std dev = 0.001509900 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87422 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286640 -0.765654 -0.162495 2 1 0 -1.395066 -1.177693 -1.175160 3 1 0 -2.089367 -1.179230 0.461544 4 6 0 -1.282551 0.771692 -0.163625 5 1 0 -2.083908 1.190617 0.458552 6 1 0 -1.387053 1.182767 -1.177079 7 6 0 1.240423 -0.673876 -0.304523 8 6 0 1.243829 0.668202 -0.304162 9 1 0 1.908688 -1.274584 -0.908662 10 1 0 1.915129 1.265890 -0.907925 11 6 0 0.149572 1.351309 0.446213 12 1 0 0.176732 2.443579 0.359183 13 1 0 0.161091 1.099788 1.520864 14 6 0 0.143003 -1.352109 0.445768 15 1 0 0.164986 -2.444463 0.357956 16 1 0 0.156476 -1.101484 1.520628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098646 0.000000 3 H 1.097652 1.777879 0.000000 4 C 1.537353 2.199083 2.201791 0.000000 5 H 2.201893 2.958447 2.369855 1.097623 0.000000 6 H 2.199047 2.360474 2.959283 1.098631 1.777908 7 C 2.532714 2.820929 3.453945 2.911171 3.887132 8 C 2.911922 3.336126 3.887095 2.532401 3.453764 9 H 3.320526 3.315901 4.227410 3.863461 4.887465 10 H 3.864475 4.123094 4.887744 3.320146 4.226728 11 C 2.629594 3.377959 3.378862 1.660974 2.239288 12 H 3.565499 4.235371 4.274392 2.279921 2.586558 13 H 2.899913 3.857083 3.373520 2.242600 2.485313 14 C 1.660660 2.241313 2.239110 2.629467 3.380053 15 H 2.279580 2.527630 2.587209 3.565258 4.275682 16 H 2.242380 3.111328 2.484253 2.901086 3.376545 6 7 8 9 10 6 H 0.000000 7 C 3.333482 0.000000 8 C 2.819273 1.342083 0.000000 9 H 4.119773 1.082779 2.140531 0.000000 10 H 3.314176 2.140564 1.082776 2.540482 0.000000 11 C 2.241584 2.419697 1.492346 3.438820 2.226697 12 H 2.528867 3.360130 2.175014 4.293232 2.452456 13 H 3.111677 2.764576 2.165481 3.820252 3.000542 14 C 3.376433 1.492403 2.419891 2.226686 3.439016 15 H 4.233433 2.174953 3.360207 2.452230 4.293271 16 H 3.857189 2.165402 2.764776 3.000277 3.820365 11 12 13 14 15 11 C 0.000000 12 H 1.096069 0.000000 13 H 1.103753 1.776379 0.000000 14 C 2.703426 3.796826 2.677304 0.000000 15 H 3.796829 4.888056 3.730158 1.096098 0.000000 16 H 2.677799 3.730528 2.201276 1.103775 1.776365 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6177183 4.4047416 2.6639103 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2083984206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000001 0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.142658245123E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038563539 -0.007818216 0.018653568 2 1 0.000269761 0.001504233 0.000636710 3 1 0.000292638 0.001364279 -0.000377796 4 6 0.038632058 0.007673743 0.018744648 5 1 0.000280830 -0.001374496 -0.000375432 6 1 0.000266988 -0.001491781 0.000644992 7 6 -0.002780882 0.001050584 -0.002370387 8 6 -0.002789357 -0.001060016 -0.002370234 9 1 0.001783553 -0.000989855 0.003466763 10 1 0.001786958 0.000977093 0.003466843 11 6 -0.036955618 -0.011147751 -0.017956435 12 1 -0.001898126 -0.000600662 -0.001452607 13 1 0.000635458 0.001086400 -0.000687795 14 6 -0.036827775 0.011303038 -0.017889909 15 1 -0.001890997 0.000608396 -0.001444647 16 1 0.000630972 -0.001084988 -0.000688283 ------------------------------------------------------------------- Cartesian Forces: Max 0.038632058 RMS 0.012502180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007996 at pt 19 Maximum DWI gradient std dev = 0.001815521 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13552 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269654 -0.768727 -0.154136 2 1 0 -1.393237 -1.169439 -1.171817 3 1 0 -2.087465 -1.171937 0.460164 4 6 0 -1.265535 0.774704 -0.155225 5 1 0 -2.082069 1.183271 0.457189 6 1 0 -1.385243 1.174580 -1.173689 7 6 0 1.238996 -0.673438 -0.305478 8 6 0 1.242398 0.667760 -0.305117 9 1 0 1.918846 -1.280105 -0.889130 10 1 0 1.925305 1.271340 -0.888392 11 6 0 0.133444 1.346639 0.438001 12 1 0 0.166177 2.440637 0.350599 13 1 0 0.164062 1.106047 1.517095 14 6 0 0.126934 -1.347374 0.437586 15 1 0 0.154469 -2.441478 0.349417 16 1 0 0.159422 -1.107733 1.516857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100689 0.000000 3 H 1.099435 1.773506 0.000000 4 C 1.543438 2.197603 2.200838 0.000000 5 H 2.200917 2.943365 2.355217 1.099411 0.000000 6 H 2.197565 2.344033 2.944272 1.100682 1.773529 7 C 2.515017 2.815175 3.449646 2.896959 3.880529 8 C 2.897705 3.327617 3.880481 2.514683 3.449484 9 H 3.311836 3.325966 4.228809 3.860200 4.887547 10 H 3.861188 4.129219 4.887794 3.311441 4.228166 11 C 2.606547 3.354537 3.357999 1.623628 2.221610 12 H 3.551956 4.216891 4.259296 2.254105 2.578166 13 H 2.891943 3.851398 3.372787 2.224902 2.484848 14 C 1.623399 2.220981 2.221452 2.606455 3.359202 15 H 2.253838 2.515478 2.578811 3.551746 4.260578 16 H 2.224725 3.105403 2.483792 2.893083 3.375778 6 7 8 9 10 6 H 0.000000 7 C 3.324995 0.000000 8 C 2.813499 1.341202 0.000000 9 H 4.125949 1.082077 2.143090 0.000000 10 H 3.324227 2.143121 1.082073 2.551454 0.000000 11 C 2.221161 2.419860 1.497625 3.442198 2.230640 12 H 2.516597 3.358399 2.175157 4.295661 2.448854 13 H 3.105698 2.764747 2.162258 3.816138 2.985911 14 C 3.353079 1.497671 2.420048 2.230617 3.442386 15 H 4.215025 2.175098 3.358476 2.448635 4.295701 16 H 3.851490 2.162174 2.764923 2.985642 3.816222 11 12 13 14 15 11 C 0.000000 12 H 1.097971 0.000000 13 H 1.106014 1.772526 0.000000 14 C 2.694021 3.789213 2.680670 0.000000 15 H 3.789211 4.882129 3.734769 1.097996 0.000000 16 H 2.681147 3.735122 2.213785 1.106033 1.772517 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6455667 4.4644355 2.6834963 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5287167256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000001 0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.824712036413E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028901413 -0.004413608 0.014590441 2 1 0.000327970 0.001299483 0.000541535 3 1 0.000388079 0.001123551 -0.000143614 4 6 0.028949218 0.004313458 0.014665914 5 1 0.000379347 -0.001132048 -0.000140525 6 1 0.000323863 -0.001289011 0.000548668 7 6 -0.002802678 0.000628265 -0.001528738 8 6 -0.002813332 -0.000637045 -0.001529177 9 1 0.001535536 -0.000790035 0.003164863 10 1 0.001537698 0.000779141 0.003165170 11 6 -0.027165229 -0.007364719 -0.014618093 12 1 -0.001635086 -0.000376158 -0.001423553 13 1 0.000384028 0.001042266 -0.000656120 14 6 -0.027061122 0.007473697 -0.014564074 15 1 -0.001629659 0.000382850 -0.001416591 16 1 0.000379954 -0.001040086 -0.000656107 ------------------------------------------------------------------- Cartesian Forces: Max 0.028949218 RMS 0.009368382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008679 at pt 19 Maximum DWI gradient std dev = 0.002630650 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.39676 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253147 -0.770701 -0.145494 2 1 0 -1.390801 -1.159885 -1.168140 3 1 0 -2.084502 -1.164004 0.460115 4 6 0 -1.249004 0.776624 -0.146537 5 1 0 -2.079167 1.175279 0.457169 6 1 0 -1.382844 1.165105 -1.169957 7 6 0 1.237127 -0.673081 -0.306181 8 6 0 1.240520 0.667397 -0.305821 9 1 0 1.931098 -1.286008 -0.864997 10 1 0 1.937571 1.277158 -0.864256 11 6 0 0.118095 1.343007 0.429065 12 1 0 0.154067 2.438570 0.338836 13 1 0 0.166564 1.114712 1.512436 14 6 0 0.111646 -1.343681 0.428683 15 1 0 0.142395 -2.439361 0.337707 16 1 0 0.161891 -1.116379 1.512197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102822 0.000000 3 H 1.101181 1.769874 0.000000 4 C 1.547330 2.194047 2.198208 0.000000 5 H 2.198260 2.927195 2.339291 1.101163 0.000000 6 H 2.194011 2.325004 2.928174 1.102823 1.769889 7 C 2.497362 2.808195 3.444043 2.882356 3.872589 8 C 2.883090 3.317590 3.872526 2.497004 3.443896 9 H 3.304943 3.338086 4.230349 3.857937 4.887565 10 H 3.858889 4.136373 4.887770 3.304529 4.229743 11 C 2.584218 3.330510 3.337289 1.587787 2.203833 12 H 3.537548 4.196006 4.243163 2.228511 2.568509 13 H 2.884284 3.845083 3.371531 2.206882 2.482049 14 C 1.587655 2.200221 2.203710 2.584171 3.338508 15 H 2.228329 2.501064 2.569161 3.537377 4.244435 16 H 2.206755 3.097895 2.481013 2.885391 3.374481 6 7 8 9 10 6 H 0.000000 7 C 3.315009 0.000000 8 C 2.806508 1.340482 0.000000 9 H 4.133179 1.081457 2.146012 0.000000 10 H 3.336340 2.146043 1.081452 2.563174 0.000000 11 C 2.200304 2.420213 1.502114 3.445765 2.233273 12 H 2.502052 3.357297 2.175550 4.298783 2.444830 13 H 3.098135 2.765805 2.158595 3.811722 2.968420 14 C 3.329138 1.502145 2.420390 2.233236 3.445938 15 H 4.194231 2.175494 3.357372 2.444622 4.298823 16 H 3.845169 2.158506 2.765951 2.968152 3.811769 11 12 13 14 15 11 C 0.000000 12 H 1.099861 0.000000 13 H 1.108224 1.769208 0.000000 14 C 2.686696 3.783556 2.687235 0.000000 15 H 3.783549 4.877945 3.743261 1.099880 0.000000 16 H 2.687689 3.743595 2.231095 1.108239 1.769206 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736220 4.5257717 2.7021637 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8596581077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 0.000001 0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.399626061770E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017312719 -0.001142126 0.009640092 2 1 0.000232706 0.000996030 0.000390048 3 1 0.000354846 0.000797174 0.000068995 4 6 0.017329768 0.001089964 0.009692122 5 1 0.000349044 -0.000803160 0.000072505 6 1 0.000227672 -0.000987567 0.000395437 7 6 -0.002283613 0.000268762 -0.000575383 8 6 -0.002296608 -0.000278817 -0.000576396 9 1 0.001214670 -0.000491558 0.002649359 10 1 0.001215072 0.000483043 0.002649670 11 6 -0.015867276 -0.002798323 -0.010338544 12 1 -0.001221785 -0.000108148 -0.001346710 13 1 0.000229525 0.001030057 -0.000538160 14 6 -0.015803513 0.002859114 -0.010303867 15 1 -0.001218821 0.000113374 -0.001341190 16 1 0.000225595 -0.001027818 -0.000537979 ------------------------------------------------------------------- Cartesian Forces: Max 0.017329768 RMS 0.005704710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008736 at pt 19 Maximum DWI gradient std dev = 0.005029910 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 3.65771 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238810 -0.770698 -0.136459 2 1 0 -1.389420 -1.148350 -1.163940 3 1 0 -2.080602 -1.155465 0.463039 4 6 0 -1.234665 0.776585 -0.137453 5 1 0 -2.075337 1.166676 0.460149 6 1 0 -1.381541 1.153680 -1.165688 7 6 0 1.234909 -0.672818 -0.305992 8 6 0 1.238283 0.667118 -0.305633 9 1 0 1.948514 -1.291654 -0.832056 10 1 0 1.954982 1.282686 -0.831312 11 6 0 0.105003 1.342610 0.418616 12 1 0 0.139876 2.439150 0.318777 13 1 0 0.169551 1.130864 1.506456 14 6 0 0.098604 -1.343235 0.418264 15 1 0 0.128225 -2.439876 0.317717 16 1 0 0.164815 -1.132503 1.506213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104999 0.000000 3 H 1.102751 1.767723 0.000000 4 C 1.547288 2.187007 2.192947 0.000000 5 H 2.192974 2.909896 2.322149 1.102738 0.000000 6 H 2.186987 2.302044 2.910943 1.105007 1.767730 7 C 2.481452 2.801661 3.437582 2.868443 3.863733 8 C 2.869133 3.307180 3.863634 2.481076 3.437449 9 H 3.303678 3.357452 4.234336 3.859108 4.889229 10 H 3.859989 4.147964 4.889363 3.303245 4.233770 11 C 2.565153 3.307970 3.319522 1.557018 2.187821 12 H 3.522944 4.172212 4.227599 2.204911 2.558583 13 H 2.880726 3.841382 3.373308 2.190838 2.477007 14 C 1.556982 2.180726 2.187739 2.565163 3.320757 15 H 2.204817 2.483263 2.559248 3.522821 4.228852 16 H 2.190762 3.089597 2.476012 2.881804 3.376204 6 7 8 9 10 6 H 0.000000 7 C 3.304691 0.000000 8 C 2.799985 1.339940 0.000000 9 H 4.144905 1.081173 2.149032 0.000000 10 H 3.355717 2.149061 1.081166 2.574349 0.000000 11 C 2.180717 2.421506 1.505041 3.449937 2.233458 12 H 2.484106 3.357644 2.176346 4.302846 2.440230 13 H 3.089783 2.770057 2.154278 3.808141 2.945500 14 C 3.306708 1.505056 2.421655 2.233412 3.450079 15 H 4.170555 2.176295 3.357709 2.440050 4.302881 16 H 3.841471 2.154181 2.770155 2.945236 3.808131 11 12 13 14 15 11 C 0.000000 12 H 1.101627 0.000000 13 H 1.110135 1.767222 0.000000 14 C 2.685853 3.783918 2.703767 0.000000 15 H 3.783904 4.879040 3.763641 1.101639 0.000000 16 H 2.704188 3.763952 2.263372 1.110146 1.767225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6971962 4.5845841 2.7157530 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1577745424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000475 0.000000 0.000620 Rot= 1.000000 0.000001 0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.165471319016E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.31D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005228601 0.000923006 0.004400250 2 1 -0.000045089 0.000541845 0.000227123 3 1 0.000194753 0.000365399 0.000234630 4 6 0.005213341 -0.000930844 0.004423929 5 1 0.000191629 -0.000368501 0.000237979 6 1 -0.000050248 -0.000535859 0.000230010 7 6 -0.000879765 -0.000053696 0.000591195 8 6 -0.000892982 0.000040192 0.000589461 9 1 0.000732203 -0.000038895 0.001783841 10 1 0.000730393 0.000033656 0.001783647 11 6 -0.004753266 0.001799253 -0.005694611 12 1 -0.000621812 0.000133806 -0.001188847 13 1 0.000160244 0.001036549 -0.000374866 14 6 -0.004742001 -0.001780133 -0.005683460 15 1 -0.000621945 -0.000130737 -0.001185502 16 1 0.000155944 -0.001035040 -0.000374780 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694611 RMS 0.002181091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006292 at pt 33 Maximum DWI gradient std dev = 0.014541073 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91562 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234067 -0.768948 -0.128520 2 1 0 -1.396899 -1.138776 -1.158462 3 1 0 -2.077131 -1.149928 0.473058 4 6 0 -1.229969 0.774846 -0.129471 5 1 0 -2.071941 1.161069 0.470272 6 1 0 -1.389167 1.144263 -1.160140 7 6 0 1.234716 -0.672709 -0.302216 8 6 0 1.238057 0.666970 -0.301866 9 1 0 1.971372 -1.292001 -0.795485 10 1 0 1.977784 1.282877 -0.794760 11 6 0 0.099505 1.350710 0.406229 12 1 0 0.128850 2.446192 0.281911 13 1 0 0.173789 1.164584 1.498841 14 6 0 0.093096 -1.351308 0.405894 15 1 0 0.117153 -2.446852 0.280922 16 1 0 0.168903 -1.166196 1.498585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106376 0.000000 3 H 1.103539 1.767681 0.000000 4 C 1.543800 2.179137 2.187573 0.000000 5 H 2.187590 2.897886 2.311004 1.103528 0.000000 6 H 2.179145 2.283052 2.898954 1.106387 1.767683 7 C 2.476756 2.806381 3.434693 2.863552 3.859204 8 C 2.864141 3.307185 3.859027 2.476391 3.434591 9 H 3.315609 3.391236 4.244969 3.868335 4.895719 10 H 3.869089 4.169553 4.895737 3.315176 4.244457 11 C 2.560727 3.299246 3.315931 1.544699 2.180652 12 H 3.516123 4.153863 4.223146 2.192948 2.555484 13 H 2.892907 3.851466 3.387600 2.184910 2.470075 14 C 1.544702 2.170822 2.180585 2.560790 3.317162 15 H 2.192897 2.464801 2.556132 3.516034 4.224343 16 H 2.184857 3.084216 2.469137 2.893968 3.390423 6 7 8 9 10 6 H 0.000000 7 C 3.304873 0.000000 8 C 2.804773 1.339683 0.000000 9 H 4.166722 1.081433 2.149180 0.000000 10 H 3.389555 2.149201 1.081426 2.574885 0.000000 11 C 2.170778 2.425866 1.505058 3.454261 2.230450 12 H 2.465544 3.360311 2.176411 4.304620 2.435381 13 H 3.084384 2.782987 2.150076 3.811829 2.920445 14 C 3.298096 1.505062 2.425964 2.230414 3.454352 15 H 4.152320 2.176368 3.360350 2.435254 4.304639 16 H 3.851574 2.149970 2.783022 2.920184 3.811750 11 12 13 14 15 11 C 0.000000 12 H 1.102903 0.000000 13 H 1.110838 1.767897 0.000000 14 C 2.702026 3.799691 2.744222 0.000000 15 H 3.799670 4.893057 3.811692 1.102911 0.000000 16 H 2.744608 3.811987 2.330785 1.110849 1.767897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6961998 4.6136751 2.7084284 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2168863920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000489 0.000001 0.000344 Rot= 1.000000 0.000001 0.000305 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.588725859785E-03 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.39D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129577 0.000308769 0.001838860 2 1 -0.000301375 0.000151025 0.000177715 3 1 0.000076565 0.000069242 0.000303821 4 6 -0.000145155 -0.000300753 0.001849499 5 1 0.000075271 -0.000070857 0.000306511 6 1 -0.000305123 -0.000147295 0.000179126 7 6 0.000633158 -0.000153659 0.001535427 8 6 0.000624648 0.000139802 0.001532187 9 1 0.000261481 0.000238792 0.000835739 10 1 0.000259265 -0.000240833 0.000834678 11 6 -0.000432874 0.003135005 -0.003420467 12 1 -0.000154032 0.000054822 -0.000940874 13 1 0.000070749 0.000932389 -0.000337428 14 6 -0.000444232 -0.003130732 -0.003418045 15 1 -0.000154952 -0.000054069 -0.000939583 16 1 0.000066183 -0.000931648 -0.000337165 ------------------------------------------------------------------- Cartesian Forces: Max 0.003420467 RMS 0.001135631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000307 at pt 81 Maximum DWI gradient std dev = 0.029663572 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25042 NET REACTION COORDINATE UP TO THIS POINT = 4.16604 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235870 -0.768433 -0.122399 2 1 0 -1.412630 -1.134769 -1.151740 3 1 0 -2.074085 -1.147812 0.487609 4 6 0 -1.231820 0.774359 -0.123312 5 1 0 -2.068948 1.158888 0.484944 6 1 0 -1.405042 1.140414 -1.153365 7 6 0 1.237561 -0.672614 -0.295596 8 6 0 1.240875 0.666830 -0.295263 9 1 0 1.988986 -1.288121 -0.771361 10 1 0 1.995334 1.278875 -0.770679 11 6 0 0.098307 1.361502 0.393773 12 1 0 0.124512 2.454172 0.241215 13 1 0 0.176029 1.202942 1.490471 14 6 0 0.091853 -1.362087 0.393449 15 1 0 0.112747 -2.454790 0.240267 16 1 0 0.170948 -1.204539 1.490207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106792 0.000000 3 H 1.103921 1.767811 0.000000 4 C 1.542797 2.176034 2.185721 0.000000 5 H 2.185738 2.893155 2.306707 1.103912 0.000000 6 H 2.176053 2.275196 2.894200 1.106802 1.767815 7 C 2.481339 2.823133 3.436018 2.867273 3.859617 8 C 2.867774 3.319699 3.859375 2.480997 3.435953 9 H 3.330305 3.426252 4.255965 3.879095 4.902345 10 H 3.879745 4.193460 4.902272 3.329886 4.255511 11 C 2.565752 3.301955 3.320354 1.543162 2.178613 12 H 3.516822 4.145313 4.227153 2.189586 2.558989 13 H 2.912237 3.869109 3.405112 2.184037 2.460273 14 C 1.543171 2.168583 2.178548 2.565844 3.321558 15 H 2.189543 2.450901 2.559610 3.516739 4.228277 16 H 2.183993 3.080985 2.459389 2.913286 3.407855 6 7 8 9 10 6 H 0.000000 7 C 3.317558 0.000000 8 C 2.821613 1.339449 0.000000 9 H 4.190840 1.081592 2.146666 0.000000 10 H 3.424643 2.146680 1.081586 2.567004 0.000000 11 C 2.168542 2.431206 1.504261 3.457269 2.227440 12 H 2.451601 3.362118 2.174549 4.301899 2.430068 13 H 3.081163 2.799035 2.147128 3.822053 2.903178 14 C 3.300885 1.504261 2.431271 2.227412 3.457328 15 H 4.143837 2.174513 3.362139 2.429976 4.301907 16 H 3.869240 2.147021 2.799048 2.902919 3.821955 11 12 13 14 15 11 C 0.000000 12 H 1.103579 0.000000 13 H 1.110823 1.768862 0.000000 14 C 2.723597 3.819434 2.791042 0.000000 15 H 3.819406 4.908976 3.866008 1.103586 0.000000 16 H 2.791417 3.866303 2.407486 1.110835 1.768860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6808976 4.6165727 2.6887471 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1096538203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000104 0.000001 -0.000151 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.137341491552E-03 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.42D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514147 0.000001179 0.001318610 2 1 -0.000314833 0.000066107 0.000180275 3 1 0.000087634 0.000041889 0.000274966 4 6 -0.000522999 0.000005015 0.001326965 5 1 0.000087133 -0.000043370 0.000277117 6 1 -0.000317460 -0.000063299 0.000181623 7 6 0.000776738 -0.000068105 0.001580763 8 6 0.000772046 0.000058758 0.001576271 9 1 0.000218344 0.000128633 0.000457904 10 1 0.000217195 -0.000130102 0.000456789 11 6 -0.000187479 0.002406494 -0.002753226 12 1 -0.000065618 -0.000061689 -0.000737192 13 1 0.000015727 0.000741590 -0.000326876 14 6 -0.000198189 -0.002403990 -0.002750736 15 1 -0.000065770 0.000062057 -0.000736525 16 1 0.000011678 -0.000741169 -0.000326730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002753226 RMS 0.000917733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000484 at pt 71 Maximum DWI gradient std dev = 0.025158678 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26065 NET REACTION COORDINATE UP TO THIS POINT = 4.42669 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238614 -0.768225 -0.116386 2 1 0 -1.431230 -1.132118 -1.143986 3 1 0 -2.070375 -1.145803 0.504171 4 6 0 -1.234600 0.774176 -0.117260 5 1 0 -2.065278 1.156810 0.501635 6 1 0 -1.423775 1.137925 -1.145560 7 6 0 1.241401 -0.672482 -0.288138 8 6 0 1.244696 0.666659 -0.287829 9 1 0 2.005265 -1.284291 -0.749786 10 1 0 2.011558 1.274937 -0.749161 11 6 0 0.097344 1.371766 0.380718 12 1 0 0.121275 2.460689 0.199606 13 1 0 0.177166 1.241466 1.481007 14 6 0 0.090841 -1.372339 0.380407 15 1 0 0.109454 -2.461270 0.198686 16 1 0 0.171872 -1.243054 1.480738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107014 0.000000 3 H 1.104302 1.767799 0.000000 4 C 1.542406 2.174117 2.184266 0.000000 5 H 2.184281 2.889511 2.302620 1.104294 0.000000 6 H 2.174141 2.270055 2.890522 1.107023 1.767805 7 C 2.487799 2.843712 3.437972 2.872734 3.860593 8 C 2.873171 3.336042 3.860308 2.487481 3.437939 9 H 3.345186 3.462375 4.266430 3.890257 4.908599 10 H 3.890827 4.219311 4.908462 3.344788 4.266033 11 C 2.571276 3.306160 3.324515 1.542457 2.176640 12 H 3.517816 4.138087 4.231179 2.187036 2.563656 13 H 2.931715 3.887341 3.421213 2.183094 2.448446 14 C 1.542468 2.167528 2.176577 2.571380 3.325679 15 H 2.186998 2.437852 2.564260 3.517729 4.232227 16 H 2.183057 3.077567 2.447614 2.932743 3.423862 6 7 8 9 10 6 H 0.000000 7 C 3.334053 0.000000 8 C 2.842275 1.339145 0.000000 9 H 4.216880 1.082089 2.144312 0.000000 10 H 3.460841 2.144323 1.082084 2.559235 0.000000 11 C 2.167489 2.436224 1.503512 3.460179 2.224909 12 H 2.438515 3.362935 2.172144 4.298329 2.424734 13 H 3.077756 2.815256 2.144482 3.833775 2.887865 14 C 3.305156 1.503510 2.436275 2.224884 3.460224 15 H 4.136664 2.172111 3.362947 2.424660 4.298331 16 H 3.887491 2.144381 2.815277 2.887606 3.833689 11 12 13 14 15 11 C 0.000000 12 H 1.104140 0.000000 13 H 1.110849 1.769637 0.000000 14 C 2.744113 3.837410 2.837384 0.000000 15 H 3.837375 4.921973 3.919079 1.104146 0.000000 16 H 2.837760 3.919383 2.484525 1.110860 1.769634 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664542 4.6144750 2.6679750 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9859126491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000043 0.000001 -0.000223 Rot= 1.000000 -0.000001 -0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.715026563796E-03 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453524 -0.000025245 0.001005942 2 1 -0.000255202 0.000047368 0.000170849 3 1 0.000091215 0.000037525 0.000213147 4 6 -0.000458968 0.000029240 0.001012462 5 1 0.000091157 -0.000038865 0.000214744 6 1 -0.000257098 -0.000045322 0.000172108 7 6 0.000647720 -0.000063124 0.001282605 8 6 0.000645225 0.000057036 0.001278254 9 1 0.000156722 0.000087828 0.000345459 10 1 0.000156052 -0.000088802 0.000344479 11 6 -0.000132061 0.001726449 -0.002150637 12 1 -0.000045428 -0.000123937 -0.000555691 13 1 0.000001566 0.000566568 -0.000314979 14 6 -0.000140581 -0.001724697 -0.002148595 15 1 -0.000045060 0.000124246 -0.000555252 16 1 -0.000001735 -0.000566269 -0.000314896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150637 RMS 0.000705795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.032994592 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.68799 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241548 -0.768016 -0.110346 2 1 0 -1.450577 -1.129809 -1.135660 3 1 0 -2.066210 -1.143795 0.521334 4 6 0 -1.237565 0.773988 -0.111180 5 1 0 -2.061144 1.154730 0.518928 6 1 0 -1.443248 1.135773 -1.137182 7 6 0 1.245483 -0.672337 -0.280498 8 6 0 1.248763 0.666481 -0.280216 9 1 0 2.021201 -1.280790 -0.727851 10 1 0 2.027448 1.271333 -0.727286 11 6 0 0.096386 1.381365 0.367405 12 1 0 0.118189 2.465772 0.157960 13 1 0 0.178046 1.279536 1.470628 14 6 0 0.089832 -1.381927 0.367106 15 1 0 0.106325 -2.466317 0.157064 16 1 0 0.172533 -1.281117 1.470356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107184 0.000000 3 H 1.104670 1.767718 0.000000 4 C 1.542010 2.172412 2.182800 0.000000 5 H 2.182813 2.886099 2.298531 1.104664 0.000000 6 H 2.172439 2.265595 2.887073 1.107191 1.767726 7 C 2.494681 2.865192 3.439843 2.878551 3.861481 8 C 2.878938 3.353338 3.861169 2.494386 3.439840 9 H 3.360027 3.498906 4.276232 3.901532 4.914443 10 H 3.902037 4.246046 4.914258 3.359650 4.275889 11 C 2.576462 3.310331 3.328205 1.541875 2.174685 12 H 3.518275 4.130700 4.234691 2.184637 2.568778 13 H 2.950796 3.905136 3.436623 2.182121 2.436243 14 C 1.541888 2.166732 2.174628 2.576569 3.329320 15 H 2.184604 2.425146 2.569371 3.518178 4.235664 16 H 2.182089 3.073873 2.435460 2.951794 3.439167 6 7 8 9 10 6 H 0.000000 7 C 3.351484 0.000000 8 C 2.863834 1.338822 0.000000 9 H 4.243788 1.082625 2.142172 0.000000 10 H 3.497444 2.142181 1.082621 2.552131 0.000000 11 C 2.166695 2.440880 1.502813 3.462885 2.222488 12 H 2.425773 3.363148 2.169711 4.294513 2.419837 13 H 3.074074 2.831196 2.141898 3.845230 2.872486 14 C 3.309385 1.502811 2.440926 2.222464 3.462923 15 H 4.129322 2.169679 3.363153 2.419772 4.294510 16 H 3.905298 2.141804 2.831238 2.872226 3.845171 11 12 13 14 15 11 C 0.000000 12 H 1.104663 0.000000 13 H 1.110918 1.770265 0.000000 14 C 2.763300 3.853483 2.882520 0.000000 15 H 3.853441 4.932104 3.970140 1.104669 0.000000 16 H 2.882899 3.970455 2.560658 1.110928 1.770260 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537186 4.6108956 2.6477994 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8653158174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000073 0.000001 -0.000201 Rot= 1.000000 -0.000001 -0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.115080384032E-02 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.48D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329277 -0.000037686 0.000741968 2 1 -0.000184705 0.000037090 0.000149988 3 1 0.000084690 0.000030557 0.000149153 4 6 -0.000332592 0.000040257 0.000746695 5 1 0.000084870 -0.000031681 0.000150210 6 1 -0.000186029 -0.000035709 0.000151095 7 6 0.000469737 -0.000070204 0.000960677 8 6 0.000468467 0.000066207 0.000957302 9 1 0.000091059 0.000069659 0.000269051 10 1 0.000090656 -0.000070185 0.000268282 11 6 -0.000088442 0.001209773 -0.001583869 12 1 -0.000031819 -0.000160595 -0.000395352 13 1 -0.000004194 0.000418275 -0.000293918 14 6 -0.000094584 -0.001208559 -0.001582403 15 1 -0.000031137 0.000160812 -0.000395021 16 1 -0.000006698 -0.000418013 -0.000293859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583869 RMS 0.000516588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045008656 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 4.94932 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244440 -0.767809 -0.104265 2 1 0 -1.470010 -1.127623 -1.126938 3 1 0 -2.061660 -1.141837 0.538638 4 6 0 -1.240484 0.773798 -0.105061 5 1 0 -2.056619 1.152699 0.536356 6 1 0 -1.462797 1.133739 -1.128409 7 6 0 1.249526 -0.672188 -0.272764 8 6 0 1.252794 0.666300 -0.272510 9 1 0 2.036678 -1.277501 -0.705435 10 1 0 2.042884 1.267945 -0.704930 11 6 0 0.095433 1.390544 0.353952 12 1 0 0.115197 2.469660 0.116210 13 1 0 0.178832 1.317577 1.459430 14 6 0 0.088828 -1.391094 0.353665 15 1 0 0.103299 -2.470169 0.115336 16 1 0 0.173096 -1.319151 1.459154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107342 0.000000 3 H 1.105020 1.767596 0.000000 4 C 1.541613 2.170787 2.181361 0.000000 5 H 2.181372 2.882798 2.294543 1.105015 0.000000 6 H 2.170815 2.261374 2.883736 1.107349 1.767605 7 C 2.501480 2.886678 3.441351 2.884294 3.862057 8 C 2.884641 3.370736 3.861726 2.501206 3.441375 9 H 3.374452 3.535107 4.285148 3.912553 4.919654 10 H 3.913003 4.272851 4.919430 3.374097 4.284856 11 C 2.581417 3.314334 3.331684 1.541345 2.172825 12 H 3.518299 4.122952 4.237931 2.182379 2.574430 13 H 2.969795 3.922624 3.452011 2.181236 2.424148 14 C 1.541360 2.166005 2.172774 2.581523 3.332748 15 H 2.182351 2.412669 2.575014 3.518189 4.238830 16 H 2.181207 3.069910 2.423412 2.970760 3.454451 6 7 8 9 10 6 H 0.000000 7 C 3.369005 0.000000 8 C 2.885393 1.338492 0.000000 9 H 4.270750 1.083151 2.140154 0.000000 10 H 3.533715 2.140163 1.083146 2.545454 0.000000 11 C 2.165970 2.445315 1.502154 3.465429 2.220096 12 H 2.413260 3.362916 2.167333 4.290501 2.415443 13 H 3.070123 2.847112 2.139432 3.856509 2.856852 14 C 3.313438 1.502152 2.445360 2.220071 3.465465 15 H 4.121615 2.167302 3.362916 2.415383 4.290493 16 H 3.922792 2.139346 2.847178 2.856592 3.856479 11 12 13 14 15 11 C 0.000000 12 H 1.105171 0.000000 13 H 1.111018 1.770758 0.000000 14 C 2.781646 3.868139 2.927067 0.000000 15 H 3.868089 4.939843 4.019866 1.105176 0.000000 16 H 2.927448 4.020191 2.636734 1.111027 1.770752 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416943 4.6071173 2.6284162 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7492050675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000079 0.000001 -0.000198 Rot= 1.000000 -0.000001 -0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.146021982951E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.48D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199086 -0.000049672 0.000506231 2 1 -0.000117671 0.000029160 0.000126197 3 1 0.000074825 0.000023923 0.000090441 4 6 -0.000200941 0.000051274 0.000509222 5 1 0.000075113 -0.000024802 0.000091025 6 1 -0.000118517 -0.000028346 0.000127103 7 6 0.000290899 -0.000078566 0.000667542 8 6 0.000290359 0.000076090 0.000665377 9 1 0.000031856 0.000056890 0.000197378 10 1 0.000031638 -0.000057031 0.000196847 11 6 -0.000047953 0.000808778 -0.001063172 12 1 -0.000020240 -0.000186854 -0.000253377 13 1 -0.000008613 0.000290696 -0.000272749 14 6 -0.000051953 -0.000808039 -0.001062245 15 1 -0.000019350 0.000186945 -0.000253138 16 1 -0.000010365 -0.000290448 -0.000272682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063172 RMS 0.000351607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.065996515 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.21067 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247161 -0.767616 -0.098153 2 1 0 -1.489233 -1.125492 -1.117901 3 1 0 -2.056730 -1.139921 0.555898 4 6 0 -1.243229 0.773620 -0.098916 5 1 0 -2.051712 1.150715 0.553725 6 1 0 -1.482124 1.131751 -1.119329 7 6 0 1.253379 -0.672037 -0.264943 8 6 0 1.256636 0.666122 -0.264715 9 1 0 2.051492 -1.274337 -0.682770 10 1 0 2.057662 1.264689 -0.682319 11 6 0 0.094499 1.399476 0.340424 12 1 0 0.112312 2.472478 0.074257 13 1 0 0.179540 1.355920 1.447438 14 6 0 0.087845 -1.400015 0.340148 15 1 0 0.100388 -2.472954 0.073402 16 1 0 0.173583 -1.357487 1.447157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107501 0.000000 3 H 1.105349 1.767445 0.000000 4 C 1.541242 2.169211 2.179956 0.000000 5 H 2.179964 2.879555 2.290643 1.105345 0.000000 6 H 2.169240 2.257255 2.880460 1.107507 1.767456 7 C 2.507918 2.907762 3.442313 2.889730 3.862159 8 C 2.890043 3.387862 3.861812 2.507662 3.442360 9 H 3.388163 3.570466 4.293001 3.923034 4.924031 10 H 3.923439 4.299205 4.923775 3.387829 4.292756 11 C 2.586250 3.318190 3.335079 1.540854 2.171083 12 H 3.517969 4.114800 4.241009 2.180275 2.580688 13 H 2.988936 3.939946 3.467704 2.180494 2.412326 14 C 1.540869 2.165281 2.171037 2.586353 3.336097 15 H 2.180251 2.400365 2.581267 3.517846 4.241842 16 H 2.180469 3.065664 2.411633 2.989868 3.470048 6 7 8 9 10 6 H 0.000000 7 C 3.386238 0.000000 8 C 2.906542 1.338163 0.000000 9 H 4.297242 1.083665 2.138211 0.000000 10 H 3.569137 2.138220 1.083660 2.539034 0.000000 11 C 2.165247 2.449620 1.501520 3.467855 2.217697 12 H 2.400922 3.362301 2.165018 4.286273 2.411545 13 H 3.065888 2.863213 2.137154 3.867848 2.841044 14 C 3.317336 1.501518 2.449664 2.217671 3.467891 15 H 4.113496 2.164986 3.362295 2.411490 4.286259 16 H 3.940117 2.137075 2.863303 2.840783 3.867846 11 12 13 14 15 11 C 0.000000 12 H 1.105666 0.000000 13 H 1.111130 1.771115 0.000000 14 C 2.799499 3.881688 2.971478 0.000000 15 H 3.881629 4.945447 4.068724 1.105671 0.000000 16 H 2.971861 4.069059 2.713414 1.111138 1.771108 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296708 4.6038792 2.6098836 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6377477934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 -0.000001 -0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.165840878125E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086368 -0.000060144 0.000297892 2 1 -0.000058544 0.000022477 0.000102543 3 1 0.000063570 0.000018139 0.000039076 4 6 -0.000087113 0.000061019 0.000299271 5 1 0.000063872 -0.000018768 0.000039251 6 1 -0.000058988 -0.000022134 0.000103210 7 6 0.000135207 -0.000086275 0.000406540 8 6 0.000135196 0.000085018 0.000405509 9 1 -0.000016665 0.000046000 0.000131200 10 1 -0.000016769 -0.000045848 0.000130889 11 6 -0.000012699 0.000482980 -0.000597874 12 1 -0.000010456 -0.000206420 -0.000127099 13 1 -0.000012432 0.000177445 -0.000253029 14 6 -0.000014889 -0.000482689 -0.000597464 15 1 -0.000009422 0.000206424 -0.000126937 16 1 -0.000013499 -0.000177223 -0.000252978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597874 RMS 0.000211724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109122486 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.47202 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249671 -0.767442 -0.092010 2 1 0 -1.508170 -1.123406 -1.108565 3 1 0 -2.051418 -1.138033 0.573080 4 6 0 -1.245756 0.773459 -0.092755 5 1 0 -2.046430 1.148775 0.570969 6 1 0 -1.501127 1.129785 -1.109979 7 6 0 1.256993 -0.671886 -0.257037 8 6 0 1.260243 0.665948 -0.256827 9 1 0 2.065585 -1.271266 -0.659961 10 1 0 2.071725 1.261537 -0.659549 11 6 0 0.093587 1.408212 0.326845 12 1 0 0.109547 2.474248 0.032101 13 1 0 0.180156 1.394629 1.434627 14 6 0 0.086886 -1.408742 0.326573 15 1 0 0.097603 -2.474689 0.031250 16 1 0 0.173989 -1.396201 1.434334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107663 0.000000 3 H 1.105658 1.767275 0.000000 4 C 1.540906 2.167679 2.178584 0.000000 5 H 2.178590 2.876346 2.286814 1.105653 0.000000 6 H 2.167709 2.253203 2.877239 1.107668 1.767286 7 C 2.513908 2.928327 3.442669 2.894783 3.861736 8 C 2.895072 3.404608 3.861371 2.513665 3.442739 9 H 3.401078 3.604835 4.299751 3.932888 4.927520 10 H 3.933259 4.324953 4.927232 3.400759 4.299545 11 C 2.590994 3.321914 3.338418 1.540394 2.169464 12 H 3.517304 4.106244 4.243936 2.178329 2.587564 13 H 3.008251 3.957117 3.483757 2.179902 2.400840 14 C 1.540410 2.164542 2.169422 2.591095 3.339410 15 H 2.178309 2.388231 2.588150 3.517166 4.244722 16 H 2.179878 3.061113 2.400176 3.009169 3.486052 6 7 8 9 10 6 H 0.000000 7 C 3.403051 0.000000 8 C 2.927145 1.337838 0.000000 9 H 4.323078 1.084170 2.136327 0.000000 10 H 3.603543 2.136335 1.084165 2.532810 0.000000 11 C 2.164508 2.453822 1.500905 3.470183 2.215292 12 H 2.388765 3.361308 2.162760 4.281812 2.408151 13 H 3.061352 2.879547 2.135083 3.879322 2.825123 14 C 3.321082 1.500902 2.453866 2.215265 3.470218 15 H 4.104945 2.162728 3.361297 2.408102 4.281792 16 H 3.957290 2.135009 2.879658 2.824857 3.879345 11 12 13 14 15 11 C 0.000000 12 H 1.106147 0.000000 13 H 1.111242 1.771338 0.000000 14 C 2.816962 3.894206 3.015853 0.000000 15 H 3.894138 4.948951 4.116783 1.106152 0.000000 16 H 3.016244 4.117133 2.790837 1.111250 1.771331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174429 4.6014134 2.5922079 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5310096431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 -0.000001 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.175958243253E-02 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001334 -0.000068522 0.000116018 2 1 -0.000008339 0.000016737 0.000080486 3 1 0.000051995 0.000013251 -0.000004941 4 6 0.000001474 0.000068705 0.000115908 5 1 0.000052124 -0.000013595 -0.000005026 6 1 -0.000008473 -0.000016740 0.000080738 7 6 0.000011108 -0.000093159 0.000175937 8 6 0.000011491 0.000092870 0.000175802 9 1 -0.000055075 0.000036634 0.000072361 10 1 -0.000055122 -0.000036273 0.000072239 11 6 0.000016824 0.000211631 -0.000190594 12 1 -0.000002363 -0.000219715 -0.000015268 13 1 -0.000015647 0.000075451 -0.000233863 14 6 0.000016041 -0.000211789 -0.000190657 15 1 -0.000001254 0.000219792 -0.000015163 16 1 -0.000016118 -0.000075279 -0.000233977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233977 RMS 0.000105639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227839329 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 5.73339 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500986 -0.680069 -0.255537 2 1 0 -1.312618 -1.244042 -1.161537 3 1 0 -2.003515 -1.244000 0.520769 4 6 0 -1.497203 0.687101 -0.256957 5 1 0 -1.996973 1.255503 0.517823 6 1 0 -1.305651 1.247429 -1.164564 7 6 0 1.229996 -0.714177 -0.278778 8 6 0 1.233594 0.708651 -0.278463 9 1 0 1.810921 -1.224083 -1.047302 10 1 0 1.817302 1.216081 -1.046491 11 6 0 0.373796 1.414259 0.518972 12 1 0 0.250594 2.483321 0.409732 13 1 0 0.026546 1.035177 1.475475 14 6 0 0.366805 -1.416094 0.518215 15 1 0 0.238472 -2.484493 0.408010 16 1 0 0.022091 -1.036964 1.475632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083690 0.000000 3 H 1.083146 1.818651 0.000000 4 C 1.367176 2.140479 2.142512 0.000000 5 H 2.142552 3.088092 2.499513 1.083113 0.000000 6 H 2.140031 2.491482 3.087811 1.083702 1.818905 7 C 2.731294 2.743156 3.372770 3.066215 3.863617 8 C 3.067082 3.328066 3.863999 2.730967 3.371895 9 H 3.448415 3.125691 4.124217 3.901404 4.806039 10 H 3.902823 3.982693 4.806968 3.448062 4.122781 11 C 2.915627 3.568566 3.566223 2.152083 2.376079 12 H 3.676636 4.336560 4.357322 2.593391 2.563352 13 H 2.876078 3.733903 3.198008 2.333300 2.249504 14 C 2.151526 2.381518 2.376560 2.915278 3.567194 15 H 2.592673 2.531418 2.564770 3.676106 4.358537 16 H 2.333256 2.962936 2.248935 2.877937 3.201472 6 7 8 9 10 6 H 0.000000 7 C 3.325962 0.000000 8 C 2.742849 1.422833 0.000000 9 H 3.979339 1.090003 2.158675 0.000000 10 H 3.125342 2.158752 1.089985 2.440172 0.000000 11 C 2.383835 2.428934 1.368590 3.388125 2.138611 12 H 2.535298 3.414274 2.142278 4.278132 2.486173 13 H 2.964727 2.754258 2.154039 3.827879 3.098362 14 C 3.566961 1.368570 2.429107 2.138500 3.388303 15 H 4.334114 2.142152 3.414335 2.485792 4.278145 16 H 3.735236 2.154340 2.755315 3.098407 3.828851 11 12 13 14 15 11 C 0.000000 12 H 1.081668 0.000000 13 H 1.085903 1.811940 0.000000 14 C 2.830362 3.902655 2.653462 0.000000 15 H 3.902678 4.967829 3.684084 1.081707 0.000000 16 H 2.654692 3.685209 2.072146 1.085917 1.811623 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3830244 3.8282030 2.4376864 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9283048284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000871 -0.000029 -0.002930 Rot= 0.999999 0.000007 0.001454 -0.000002 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.111881456377 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.23D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010426078 0.002415220 -0.004131154 2 1 0.000331623 0.000007925 0.000264444 3 1 0.000448592 -0.000007496 0.000064152 4 6 -0.010478477 -0.002423055 -0.004203813 5 1 0.000451708 0.000017405 0.000057456 6 1 0.000379545 0.000053624 0.000318784 7 6 -0.000123042 -0.002528656 0.000562639 8 6 -0.000131587 0.002547026 0.000623124 9 1 -0.000225788 0.000155472 -0.000284524 10 1 -0.000228335 -0.000154481 -0.000283233 11 6 0.010075424 0.003699761 0.003786989 12 1 0.000420345 0.000209812 0.000283407 13 1 -0.000502302 -0.000009915 -0.000585539 14 6 0.010087373 -0.003834371 0.003875260 15 1 0.000422464 -0.000220401 0.000274874 16 1 -0.000501464 0.000072133 -0.000622866 ------------------------------------------------------------------- Cartesian Forces: Max 0.010478477 RMS 0.003362104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000025513 at pt 18 Maximum DWI gradient std dev = 0.037076337 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.26116 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518304 -0.675004 -0.262416 2 1 0 -1.306311 -1.245848 -1.158612 3 1 0 -1.997018 -1.245995 0.523407 4 6 0 -1.514576 0.682094 -0.263849 5 1 0 -1.990460 1.257477 0.520475 6 1 0 -1.298780 1.249842 -1.161109 7 6 0 1.229452 -0.718814 -0.277454 8 6 0 1.233058 0.713262 -0.277072 9 1 0 1.807265 -1.221581 -1.053217 10 1 0 1.813580 1.213605 -1.052370 11 6 0 0.390934 1.420224 0.524688 12 1 0 0.260019 2.488016 0.415304 13 1 0 0.016333 1.033817 1.467471 14 6 0 0.383996 -1.422200 0.523986 15 1 0 0.247896 -2.489272 0.413713 16 1 0 0.011832 -1.034852 1.467357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083499 0.000000 3 H 1.082920 1.818313 0.000000 4 C 1.357104 2.135634 2.137767 0.000000 5 H 2.137834 3.090959 2.503482 1.082911 0.000000 6 H 2.135620 2.495703 3.091008 1.083504 1.818298 7 C 2.748146 2.735744 3.365918 3.080977 3.861379 8 C 3.081800 3.326202 3.861715 2.747842 3.365014 9 H 3.461723 3.115454 4.118120 3.909183 4.800516 10 H 3.910540 3.974156 4.801391 3.461342 4.116611 11 C 2.941888 3.580793 3.579251 2.190342 2.386952 12 H 3.691400 4.344230 4.364486 2.621410 2.567088 13 H 2.875359 3.720560 3.184710 2.337704 2.230256 14 C 2.189858 2.391521 2.387526 2.941652 3.580325 15 H 2.620722 2.536507 2.568542 3.690930 4.365749 16 H 2.337290 2.945799 2.229597 2.876613 3.187559 6 7 8 9 10 6 H 0.000000 7 C 3.323915 0.000000 8 C 2.734893 1.432080 0.000000 9 H 3.970780 1.090161 2.162344 0.000000 10 H 3.114469 2.162392 1.090154 2.435194 0.000000 11 C 2.392922 2.433521 1.360803 3.387464 2.133945 12 H 2.539292 3.421033 2.139144 4.279209 2.488320 13 H 2.947138 2.754657 2.150955 3.827287 3.100326 14 C 3.579258 1.360828 2.433680 2.133896 3.387635 15 H 4.342033 2.139085 3.421104 2.488083 4.279259 16 H 3.721071 2.151010 2.755055 3.100281 3.827646 11 12 13 14 15 11 C 0.000000 12 H 1.081334 0.000000 13 H 1.085577 1.811390 0.000000 14 C 2.842433 3.913690 2.656569 0.000000 15 H 3.913685 4.977303 3.684587 1.081353 0.000000 16 H 2.657018 3.684971 2.068673 1.085585 1.811416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3603518 3.7818408 2.4152567 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7330082738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000350 0.000026 -0.000109 Rot= 1.000000 -0.000001 -0.000044 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.109548985381 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016021496 0.003427701 -0.006366568 2 1 0.000375901 -0.000086760 0.000279929 3 1 0.000432316 -0.000089281 0.000079234 4 6 -0.016024272 -0.003335143 -0.006358221 5 1 0.000435062 0.000084880 0.000083335 6 1 0.000377359 0.000085589 0.000291162 7 6 -0.000035926 -0.003480713 0.000845412 8 6 -0.000025869 0.003459538 0.000867090 9 1 -0.000273204 0.000218032 -0.000429399 10 1 -0.000275509 -0.000216327 -0.000427536 11 6 0.015310879 0.005833580 0.005781713 12 1 0.000834882 0.000399879 0.000498332 13 1 -0.000632319 -0.000042476 -0.000715472 14 6 0.015321844 -0.005909676 0.005787261 15 1 0.000832976 -0.000403712 0.000506824 16 1 -0.000632624 0.000054888 -0.000723095 ------------------------------------------------------------------- Cartesian Forces: Max 0.016024272 RMS 0.005110130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017191 at pt 45 Maximum DWI gradient std dev = 0.020888503 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.52234 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536032 -0.671123 -0.269445 2 1 0 -1.302321 -1.247640 -1.156371 3 1 0 -1.993210 -1.247809 0.524753 4 6 0 -1.532306 0.678311 -0.270864 5 1 0 -1.986605 1.259259 0.521873 6 1 0 -1.294795 1.251644 -1.158831 7 6 0 1.229434 -0.722605 -0.276494 8 6 0 1.233049 0.717035 -0.276092 9 1 0 1.804281 -1.219009 -1.058804 10 1 0 1.810572 1.211049 -1.057936 11 6 0 0.407895 1.426656 0.530918 12 1 0 0.272320 2.493604 0.422320 13 1 0 0.008499 1.033260 1.460239 14 6 0 0.400962 -1.428718 0.530218 15 1 0 0.260172 -2.494921 0.420810 16 1 0 0.003984 -1.034161 1.460086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083342 0.000000 3 H 1.082741 1.817555 0.000000 4 C 1.349440 2.132206 2.134333 0.000000 5 H 2.134379 3.093426 2.507078 1.082736 0.000000 6 H 2.132191 2.499296 3.093462 1.083332 1.817532 7 C 2.765954 2.731231 3.362033 3.096741 3.861098 8 C 3.097554 3.326099 3.861439 2.765632 3.361090 9 H 3.475767 3.108265 4.114537 3.918353 4.796995 10 H 3.919700 3.967989 4.797879 3.475360 4.112988 11 C 2.969868 3.594947 3.594177 2.228735 2.400361 12 H 3.710010 4.355303 4.375076 2.651880 2.576094 13 H 2.877899 3.710445 3.175728 2.344523 2.216314 14 C 2.228308 2.403860 2.401003 2.969652 3.595242 15 H 2.651233 2.546486 2.577561 3.709554 4.376309 16 H 2.344082 2.932209 2.215688 2.879051 3.178436 6 7 8 9 10 6 H 0.000000 7 C 3.323839 0.000000 8 C 2.730390 1.439645 0.000000 9 H 3.964644 1.090356 2.164996 0.000000 10 H 3.107271 2.165038 1.090349 2.430066 0.000000 11 C 2.405210 2.438476 1.354883 3.387721 2.130363 12 H 2.549186 3.427595 2.137049 4.280669 2.490447 13 H 2.933563 2.754993 2.148108 3.826634 3.101658 14 C 3.593441 1.354897 2.438598 2.130323 3.387861 15 H 4.353152 2.137008 3.427656 2.490278 4.280729 16 H 3.710856 2.148139 2.755286 3.101620 3.826900 11 12 13 14 15 11 C 0.000000 12 H 1.080995 0.000000 13 H 1.085318 1.810934 0.000000 14 C 2.855383 3.925913 2.660883 0.000000 15 H 3.925903 4.988540 3.686708 1.081009 0.000000 16 H 2.661225 3.687015 2.067426 1.085320 1.810952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3350200 3.7321668 2.3910619 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4993374899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000377 0.000001 -0.000092 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.106586295350 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.66D-08 Max=5.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018586758 0.002895315 -0.007360719 2 1 0.000177627 -0.000093918 0.000199120 3 1 0.000202649 -0.000099251 -0.000003174 4 6 -0.018583627 -0.002795073 -0.007349285 5 1 0.000207005 0.000097369 0.000000542 6 1 0.000176327 0.000096345 0.000200714 7 6 0.000423226 -0.003239294 0.000637664 8 6 0.000429143 0.003221804 0.000656679 9 1 -0.000227340 0.000234347 -0.000447460 10 1 -0.000229132 -0.000233074 -0.000445765 11 6 0.017283641 0.006949437 0.006921727 12 1 0.001227218 0.000535133 0.000692842 13 1 -0.000503754 0.000062378 -0.000661479 14 6 0.017283708 -0.007037782 0.006924753 15 1 0.001225207 -0.000541370 0.000698628 16 1 -0.000505140 -0.000052366 -0.000664786 ------------------------------------------------------------------- Cartesian Forces: Max 0.018586758 RMS 0.005836746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010760 at pt 45 Maximum DWI gradient std dev = 0.011171065 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 0.78354 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554035 -0.668338 -0.276555 2 1 0 -1.301364 -1.249134 -1.155224 3 1 0 -1.992571 -1.249337 0.524707 4 6 0 -1.550306 0.675623 -0.277964 5 1 0 -1.985913 1.260780 0.521866 6 1 0 -1.293862 1.253160 -1.157675 7 6 0 1.229902 -0.725607 -0.275883 8 6 0 1.233523 0.720022 -0.275465 9 1 0 1.802197 -1.216519 -1.063806 10 1 0 1.808470 1.208570 -1.062920 11 6 0 0.424595 1.433350 0.537514 12 1 0 0.287835 2.500009 0.430762 13 1 0 0.003373 1.034200 1.454339 14 6 0 0.417660 -1.435497 0.536816 15 1 0 0.275663 -2.501405 0.429307 16 1 0 -0.001159 -1.035003 1.454160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083156 0.000000 3 H 1.082541 1.816572 0.000000 4 C 1.343966 2.129846 2.131983 0.000000 5 H 2.132015 3.095304 2.510127 1.082539 0.000000 6 H 2.129840 2.502307 3.095335 1.083146 1.816550 7 C 2.784526 2.730317 3.361484 3.113359 3.863108 8 C 3.114165 3.328244 3.863462 2.784184 3.360495 9 H 3.490639 3.105079 4.113966 3.928998 4.795951 10 H 3.930343 3.964833 4.796851 3.490210 4.112373 11 C 2.999130 3.611097 3.611048 2.267023 2.416728 12 H 3.732452 4.370009 4.389382 2.685040 2.591123 13 H 2.884467 3.704831 3.172152 2.354436 2.208642 14 C 2.266646 2.419251 2.417440 2.998930 3.612103 15 H 2.684431 2.562408 2.592616 3.732010 4.390595 16 H 2.353984 2.923230 2.208064 2.885541 3.174750 6 7 8 9 10 6 H 0.000000 7 C 3.326028 0.000000 8 C 2.729506 1.445634 0.000000 9 H 3.961528 1.090568 2.166809 0.000000 10 H 3.104099 2.166844 1.090563 2.425097 0.000000 11 C 2.420585 2.443610 1.350606 3.388778 2.127680 12 H 2.565059 3.433866 2.135752 4.282477 2.492234 13 H 2.924616 2.755896 2.145741 3.826560 3.102479 14 C 3.609637 1.350615 2.443705 2.127648 3.388893 15 H 4.367915 2.135726 3.433918 2.492113 4.282541 16 H 3.705193 2.145759 2.756112 3.102449 3.826757 11 12 13 14 15 11 C 0.000000 12 H 1.080676 0.000000 13 H 1.085043 1.810311 0.000000 14 C 2.868856 3.939074 2.666999 0.000000 15 H 3.939060 5.001429 3.691251 1.080686 0.000000 16 H 2.667259 3.691499 2.069207 1.085046 1.810329 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3076927 3.6796249 2.3653961 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2289891474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000402 0.000001 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.103403873743 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.20D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.74D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.44D-09 Max=4.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019267311 0.002141166 -0.007598824 2 1 -0.000077612 -0.000086595 0.000088301 3 1 -0.000079988 -0.000093026 -0.000106286 4 6 -0.019260010 -0.002037880 -0.007590001 5 1 -0.000075115 0.000093073 -0.000103134 6 1 -0.000080489 0.000088900 0.000088229 7 6 0.000811230 -0.002662235 0.000418511 8 6 0.000814512 0.002646154 0.000433122 9 1 -0.000153279 0.000227777 -0.000407545 10 1 -0.000154804 -0.000226893 -0.000406135 11 6 0.017519939 0.007236439 0.007292369 12 1 0.001539337 0.000611207 0.000824700 13 1 -0.000293052 0.000184683 -0.000526987 14 6 0.017514026 -0.007325633 0.007294202 15 1 0.001537128 -0.000619058 0.000828792 16 1 -0.000294513 -0.000178078 -0.000529314 ------------------------------------------------------------------- Cartesian Forces: Max 0.019267311 RMS 0.005979779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006172 at pt 34 Maximum DWI gradient std dev = 0.007661829 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.04476 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572153 -0.666342 -0.283679 2 1 0 -1.303271 -1.250375 -1.155133 3 1 0 -1.994927 -1.250623 0.523374 4 6 0 -1.568418 0.673723 -0.285081 5 1 0 -1.988214 1.262077 0.520568 6 1 0 -1.295802 1.254426 -1.157588 7 6 0 1.230723 -0.727974 -0.275489 8 6 0 1.234346 0.722375 -0.275060 9 1 0 1.800937 -1.214125 -1.068182 10 1 0 1.807193 1.206184 -1.067281 11 6 0 0.441023 1.440083 0.544274 12 1 0 0.306350 2.507005 0.440375 13 1 0 0.000762 1.036550 1.449833 14 6 0 0.434080 -1.442313 0.543577 15 1 0 0.294153 -2.508496 0.438958 16 1 0 -0.003787 -1.037290 1.449635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082970 0.000000 3 H 1.082339 1.815427 0.000000 4 C 1.340071 2.128250 2.130403 0.000000 5 H 2.130427 3.096698 2.512711 1.082339 0.000000 6 H 2.128247 2.504814 3.096721 1.082961 1.815406 7 C 2.803566 2.732728 3.363951 3.130502 3.867243 8 C 3.131302 3.332533 3.867613 2.803205 3.362915 9 H 3.506173 3.105637 4.116184 3.940783 4.797225 10 H 3.942128 3.964517 4.798147 3.505725 4.114548 11 C 3.029094 3.628927 3.629627 2.304992 2.435865 12 H 3.758079 4.387987 4.407100 2.720655 2.611761 13 H 2.894645 3.703563 3.173683 2.367255 2.206903 14 C 2.304660 2.437385 2.436644 3.028908 3.630670 15 H 2.720080 2.583749 2.613285 3.757648 4.408296 16 H 2.366802 2.918712 2.206380 2.895665 3.176194 6 7 8 9 10 6 H 0.000000 7 C 3.330366 0.000000 8 C 2.731956 1.450354 0.000000 9 H 3.961253 1.090802 2.167971 0.000000 10 H 3.104684 2.168000 1.090798 2.420317 0.000000 11 C 2.438721 2.448696 1.347507 3.390310 2.125615 12 H 2.586374 3.439770 2.134930 4.284430 2.493530 13 H 2.920136 2.757370 2.143756 3.827083 3.102875 14 C 3.627514 1.347512 2.448769 2.125590 3.390404 15 H 4.385943 2.134913 3.439813 2.493444 4.284495 16 H 3.703900 2.143768 2.757529 3.102853 3.827230 11 12 13 14 15 11 C 0.000000 12 H 1.080395 0.000000 13 H 1.084761 1.809593 0.000000 14 C 2.882405 3.952731 2.674664 0.000000 15 H 3.952713 5.015515 3.698012 1.080402 0.000000 16 H 2.674867 3.698217 2.073845 1.084764 1.809608 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2795616 3.6253030 2.3388555 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9319913278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.100223513171 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.87D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018878754 0.001498529 -0.007407963 2 1 -0.000308961 -0.000073181 -0.000014083 3 1 -0.000333242 -0.000080803 -0.000197471 4 6 -0.018870159 -0.001398090 -0.007401573 5 1 -0.000328437 0.000082431 -0.000194925 6 1 -0.000311924 0.000076015 -0.000014876 7 6 0.001067923 -0.002065140 0.000273771 8 6 0.001069073 0.002050600 0.000284681 9 1 -0.000080962 0.000211547 -0.000345427 10 1 -0.000082309 -0.000211037 -0.000344333 11 6 0.016870851 0.006995766 0.007163603 12 1 0.001751573 0.000634109 0.000893388 13 1 -0.000087067 0.000291231 -0.000377057 14 6 0.016861699 -0.007081740 0.007164759 15 1 0.001749352 -0.000643084 0.000896226 16 1 -0.000088655 -0.000287155 -0.000378721 ------------------------------------------------------------------- Cartesian Forces: Max 0.018878754 RMS 0.005805554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001529190 Current lowest Hessian eigenvalue = 0.0000210480 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003510 at pt 34 Maximum DWI gradient std dev = 0.005495078 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30601 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590295 -0.664895 -0.290771 2 1 0 -1.307709 -1.251401 -1.155989 3 1 0 -1.999956 -1.251708 0.520931 4 6 0 -1.586553 0.672373 -0.292168 5 1 0 -1.993188 1.263190 0.518153 6 1 0 -1.300272 1.255485 -1.158454 7 6 0 1.231801 -0.729841 -0.275213 8 6 0 1.235426 0.724228 -0.274774 9 1 0 1.800390 -1.211824 -1.071953 10 1 0 1.806632 1.203887 -1.071041 11 6 0 0.457188 1.446701 0.551060 12 1 0 0.327503 2.514358 0.450867 13 1 0 0.000341 1.040152 1.446652 14 6 0 0.450236 -1.449014 0.550364 15 1 0 0.315280 -2.515957 0.449477 16 1 0 -0.004227 -1.040853 1.446439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082795 0.000000 3 H 1.082143 1.814185 0.000000 4 C 1.337274 2.127169 2.129348 0.000000 5 H 2.129365 3.097709 2.514910 1.082145 0.000000 6 H 2.127168 2.506898 3.097727 1.082787 1.814167 7 C 2.822887 2.738048 3.369042 3.147953 3.873262 8 C 3.148749 3.338740 3.873651 2.822509 3.367961 9 H 3.522232 3.109487 4.120861 3.953434 4.800559 10 H 3.954780 3.966708 4.801504 3.521768 4.119185 11 C 3.059364 3.648101 3.649641 2.342541 2.457459 12 H 3.786242 4.408724 4.427780 2.758373 2.637339 13 H 2.907911 3.706204 3.179743 2.382643 2.210433 14 C 2.342247 2.457858 2.458300 3.059191 3.650673 15 H 2.757829 2.609736 2.638892 3.785823 4.428962 16 H 2.382196 2.918224 2.209969 2.908892 3.182185 6 7 8 9 10 6 H 0.000000 7 C 3.336619 0.000000 8 C 2.737314 1.454074 0.000000 9 H 3.963483 1.091052 2.168635 0.000000 10 H 3.108562 2.168658 1.091050 2.415720 0.000000 11 C 2.459201 2.453587 1.345223 3.392067 2.123951 12 H 2.612341 3.445254 2.134348 4.286351 2.494265 13 H 2.919681 2.759382 2.142091 3.828178 3.102946 14 C 3.646732 1.345225 2.453642 2.123932 3.392145 15 H 4.406725 2.134338 3.445288 2.494206 4.286415 16 H 3.706531 2.142097 2.759497 3.102929 3.828286 11 12 13 14 15 11 C 0.000000 12 H 1.080161 0.000000 13 H 1.084471 1.808842 0.000000 14 C 2.895724 3.966520 2.683595 0.000000 15 H 3.966500 5.030331 3.706677 1.080166 0.000000 16 H 2.683754 3.706850 2.081009 1.084474 1.808854 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2514950 3.5700230 2.3118773 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6169003890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.971628558316E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=4.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017917935 0.001033114 -0.006986970 2 1 -0.000483718 -0.000059162 -0.000094487 3 1 -0.000526449 -0.000067754 -0.000263439 4 6 -0.017909620 -0.000938395 -0.006982493 5 1 -0.000522007 0.000070526 -0.000261435 6 1 -0.000486321 0.000062458 -0.000095524 7 6 0.001214211 -0.001556823 0.000204473 8 6 0.001213943 0.001543821 0.000212286 9 1 -0.000021955 0.000192152 -0.000281126 10 1 -0.000023161 -0.000191957 -0.000280332 11 6 0.015795550 0.006462429 0.006748067 12 1 0.001864632 0.000615979 0.000907842 13 1 0.000078529 0.000367975 -0.000242080 14 6 0.015784907 -0.006543003 0.006748730 15 1 0.001862540 -0.000625562 0.000909760 16 1 0.000076853 -0.000365800 -0.000243273 ------------------------------------------------------------------- Cartesian Forces: Max 0.017917935 RMS 0.005467100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001977 at pt 34 Maximum DWI gradient std dev = 0.004120705 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56729 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608418 -0.663824 -0.297807 2 1 0 -1.314273 -1.252248 -1.157655 3 1 0 -2.007281 -1.252629 0.517575 4 6 0 -1.604668 0.671397 -0.299199 5 1 0 -2.000461 1.264152 0.514821 6 1 0 -1.306866 1.256372 -1.160131 7 6 0 1.233082 -0.731316 -0.274984 8 6 0 1.236707 0.725691 -0.274539 9 1 0 1.800437 -1.209605 -1.075183 10 1 0 1.806665 1.201668 -1.074263 11 6 0 0.473117 1.453108 0.557790 12 1 0 0.350853 2.521853 0.461950 13 1 0 0.001745 1.044802 1.444654 14 6 0 0.466153 -1.455502 0.557094 15 1 0 0.338604 -2.523573 0.460580 16 1 0 -0.002843 -1.045483 1.444430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082637 0.000000 3 H 1.081958 1.812913 0.000000 4 C 1.335227 2.126426 2.128637 0.000000 5 H 2.128650 3.098434 2.516792 1.081960 0.000000 6 H 2.126427 2.508633 3.098446 1.082629 1.812898 7 C 2.842393 2.745815 3.376370 3.165599 3.880913 8 C 3.166390 3.346586 3.881321 2.842000 3.375245 9 H 3.538712 3.116094 4.127644 3.966744 4.805664 10 H 3.968090 3.971010 4.806632 3.538235 4.125930 11 C 3.089698 3.668306 3.670832 2.379641 2.481156 12 H 3.816348 4.431660 4.450911 2.797784 2.667074 13 H 2.923730 3.712190 3.189647 2.400212 2.218452 14 C 2.379381 2.480241 2.482055 3.089537 3.671851 15 H 2.797269 2.639499 2.668656 3.815941 4.452081 16 H 2.399776 2.921206 2.218049 2.924682 3.192031 6 7 8 9 10 6 H 0.000000 7 C 3.344507 0.000000 8 C 2.745115 1.457012 0.000000 9 H 3.967820 1.091316 2.168916 0.000000 10 H 3.115195 2.168934 1.091314 2.411281 0.000000 11 C 2.481592 2.458205 1.343494 3.393880 2.122539 12 H 2.642086 3.450292 2.133858 4.288106 2.494439 13 H 2.922692 2.761873 2.140698 3.829781 3.102787 14 C 3.666977 1.343495 2.458245 2.122524 3.393944 15 H 4.429702 2.133853 3.450319 2.494401 4.288166 16 H 3.712513 2.140700 2.761955 3.102774 3.829860 11 12 13 14 15 11 C 0.000000 12 H 1.079977 0.000000 13 H 1.084174 1.808111 0.000000 14 C 2.908619 3.980164 2.693503 0.000000 15 H 3.980142 5.045441 3.716876 1.079981 0.000000 16 H 2.693627 3.717022 2.090289 1.084177 1.808120 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2240723 3.5143581 2.2847567 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2903717670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.942840366588E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.20D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.69D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.74D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016676428 0.000713842 -0.006453809 2 1 -0.000597783 -0.000046446 -0.000150570 3 1 -0.000656762 -0.000055567 -0.000303138 4 6 -0.016669129 -0.000626182 -0.006450777 5 1 -0.000652810 0.000059088 -0.000301588 6 1 -0.000599934 0.000050025 -0.000151646 7 6 0.001289797 -0.001154907 0.000185955 8 6 0.001288711 0.001143346 0.000191269 9 1 0.000021331 0.000172488 -0.000223915 10 1 0.000020248 -0.000172530 -0.000223382 11 6 0.014535410 0.005795762 0.006192445 12 1 0.001890778 0.000569699 0.000881082 13 1 0.000197501 0.000413191 -0.000133069 14 6 0.014524382 -0.005869964 0.006192732 15 1 0.001888911 -0.000579449 0.000882323 16 1 0.000195777 -0.000412396 -0.000133911 ------------------------------------------------------------------- Cartesian Forces: Max 0.016676428 RMS 0.005051674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003253735 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 1.82859 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626514 -0.663010 -0.304774 2 1 0 -1.322575 -1.252948 -1.159989 3 1 0 -2.016549 -1.253412 0.513492 4 6 0 -1.622757 0.670678 -0.306164 5 1 0 -2.009679 1.264985 0.510757 6 1 0 -1.315193 1.257119 -1.162479 7 6 0 1.234543 -0.732486 -0.274756 8 6 0 1.238166 0.726849 -0.274306 9 1 0 1.800967 -1.207454 -1.077957 10 1 0 1.807181 1.199516 -1.077031 11 6 0 0.488838 1.459250 0.564420 12 1 0 0.375935 2.529304 0.473371 13 1 0 0.004648 1.050289 1.443677 14 6 0 0.481862 -1.461724 0.563724 15 1 0 0.363663 -2.531153 0.472014 16 1 0 0.000037 -1.050965 1.443444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082496 0.000000 3 H 1.081786 1.811668 0.000000 4 C 1.333694 2.125904 2.128152 0.000000 5 H 2.128162 3.098951 2.518408 1.081790 0.000000 6 H 2.125905 2.510079 3.098959 1.082490 1.811654 7 C 2.862058 2.755607 3.385602 3.183398 3.889975 8 C 3.184184 3.355804 3.890402 2.861652 3.384437 9 H 3.555539 3.124950 4.136212 3.980570 4.812276 10 H 3.981915 3.977038 4.813266 3.555050 4.134463 11 C 3.119968 3.689284 3.692979 2.416318 2.506633 12 H 3.847881 4.456258 4.475995 2.838475 2.700196 13 H 2.941626 3.720954 3.202736 2.419606 2.230235 14 C 2.416088 2.504150 2.507584 3.119818 3.693985 15 H 2.837985 2.672197 2.701805 3.847486 4.477155 16 H 2.419183 2.927108 2.229891 2.942557 3.205073 6 7 8 9 10 6 H 0.000000 7 C 3.353765 0.000000 8 C 2.754938 1.459339 0.000000 9 H 3.973880 1.091587 2.168900 0.000000 10 H 3.124075 2.168915 1.091586 2.406978 0.000000 11 C 2.505507 2.462519 1.342149 3.395644 2.121285 12 H 2.674767 3.454878 2.133380 4.289604 2.494103 13 H 2.928618 2.764768 2.139543 3.831815 3.102477 14 C 3.687993 1.342149 2.462547 2.121275 3.395695 15 H 4.454338 2.133378 3.454898 2.494080 4.289659 16 H 3.721279 2.139543 2.764823 3.102467 3.831870 11 12 13 14 15 11 C 0.000000 12 H 1.079840 0.000000 13 H 1.083873 1.807438 0.000000 14 C 2.920982 3.993456 2.704119 0.000000 15 H 3.993435 5.060472 3.728236 1.079843 0.000000 16 H 2.704216 3.728360 2.101259 1.083876 1.807445 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1976461 3.4586697 2.2576735 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9571543379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000445 -0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.916183049814E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015321443 0.000497486 -0.005876885 2 1 -0.000659651 -0.000035579 -0.000185074 3 1 -0.000733140 -0.000044618 -0.000320877 4 6 -0.015315370 -0.000417355 -0.005874954 5 1 -0.000729722 0.000048569 -0.000319697 6 1 -0.000661384 0.000039257 -0.000186101 7 6 0.001326302 -0.000848325 0.000195722 8 6 0.001324838 0.000838023 0.000199093 9 1 0.000050371 0.000153633 -0.000176828 10 1 0.000049407 -0.000153839 -0.000176506 11 6 0.013218823 0.005091265 0.005585496 12 1 0.001846872 0.000506605 0.000826021 13 1 0.000276214 0.000430641 -0.000050545 14 6 0.013208109 -0.005158820 0.005585492 15 1 0.001845287 -0.000516128 0.000826778 16 1 0.000274486 -0.000430815 -0.000051133 ------------------------------------------------------------------- Cartesian Forces: Max 0.015321443 RMS 0.004608616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002727955 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.08990 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644600 -0.662377 -0.311671 2 1 0 -1.332280 -1.253525 -1.162866 3 1 0 -2.027468 -1.254073 0.508838 4 6 0 -1.640837 0.670139 -0.313058 5 1 0 -2.020552 1.265707 0.506119 6 1 0 -1.324922 1.257748 -1.165370 7 6 0 1.236184 -0.733416 -0.274498 8 6 0 1.239805 0.727766 -0.274044 9 1 0 1.801880 -1.205363 -1.080363 10 1 0 1.808081 1.197421 -1.079432 11 6 0 0.504381 1.465097 0.570929 12 1 0 0.402297 2.536559 0.484915 13 1 0 0.008797 1.056412 1.443570 14 6 0 0.497393 -1.467650 0.570233 15 1 0 0.390002 -2.538543 0.483567 16 1 0 0.004162 -1.057094 1.443331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082374 0.000000 3 H 1.081631 1.810491 0.000000 4 C 1.332522 2.125527 2.127813 0.000000 5 H 2.127822 3.099315 2.519791 1.081635 0.000000 6 H 2.125529 2.511284 3.099320 1.082368 1.810480 7 C 2.881900 2.767078 3.396487 3.201360 3.900280 8 C 3.202141 3.366176 3.900726 2.881483 3.395285 9 H 3.572667 3.135616 4.146304 3.994818 4.820176 10 H 3.996163 3.984466 4.821189 3.572169 4.144523 11 C 3.150118 3.710832 3.715912 2.452621 2.533623 12 H 3.880403 4.482040 4.502580 2.880049 2.736003 13 H 2.961220 3.731998 3.218453 2.440541 2.245190 14 C 2.452418 2.529266 2.534622 3.149980 3.716907 15 H 2.879584 2.707077 2.737638 3.880021 4.503731 16 H 2.440133 2.935460 2.244905 2.962137 3.220751 6 7 8 9 10 6 H 0.000000 7 C 3.364171 0.000000 8 C 2.766436 1.461186 0.000000 9 H 3.981336 1.091863 2.168656 0.000000 10 H 3.134763 2.168667 1.091863 2.402793 0.000000 11 C 2.530628 2.466523 1.341076 3.397297 2.120136 12 H 2.709628 3.459019 2.132879 4.290794 2.493332 13 H 2.936990 2.767981 2.138595 3.834190 3.102072 14 C 3.709574 1.341075 2.466543 2.120129 3.397338 15 H 4.480154 2.132879 3.459034 2.493320 4.290845 16 H 3.732328 2.138593 2.768017 3.102065 3.834227 11 12 13 14 15 11 C 0.000000 12 H 1.079746 0.000000 13 H 1.083573 1.806848 0.000000 14 C 2.932756 4.006247 2.715204 0.000000 15 H 4.006226 5.075118 3.740405 1.079748 0.000000 16 H 2.715281 3.740510 2.113510 1.083575 1.806852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1724205 3.4031657 2.2307275 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6204779705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000439 -0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.891788935324E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013947448 0.000350009 -0.005295258 2 1 -0.000681380 -0.000026609 -0.000202396 3 1 -0.000767704 -0.000034965 -0.000322246 4 6 -0.013942543 -0.000277395 -0.005294170 5 1 -0.000764810 0.000039105 -0.000321369 6 1 -0.000682766 0.000030245 -0.000203337 7 6 0.001343921 -0.000619338 0.000218504 8 6 0.001342380 0.000610078 0.000220427 9 1 0.000067926 0.000135866 -0.000139808 10 1 0.000067072 -0.000136172 -0.000139644 11 6 0.011914333 0.004401115 0.004976722 12 1 0.001750320 0.000435668 0.000753550 13 1 0.000324490 0.000425828 0.000009479 14 6 0.011904367 -0.004462074 0.004976510 15 1 0.001749039 -0.000444694 0.000753971 16 1 0.000322802 -0.000426667 0.000009065 ------------------------------------------------------------------- Cartesian Forces: Max 0.013947448 RMS 0.004165422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442794 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.35123 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662703 -0.661873 -0.318497 2 1 0 -1.343123 -1.253999 -1.166177 3 1 0 -2.039810 -1.254625 0.503732 4 6 0 -1.658935 0.669729 -0.319884 5 1 0 -2.032851 1.266326 0.501026 6 1 0 -1.335786 1.258277 -1.168694 7 6 0 1.238022 -0.734156 -0.274188 8 6 0 1.241642 0.728494 -0.273733 9 1 0 1.803097 -1.203328 -1.082482 10 1 0 1.809285 1.195380 -1.081550 11 6 0 0.519774 1.470632 0.577311 12 1 0 0.429507 2.543495 0.496407 13 1 0 0.014021 1.062980 1.444216 14 6 0 0.512772 -1.473265 0.576614 15 1 0 0.417190 -2.545620 0.495062 16 1 0 0.009360 -1.063678 1.443971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082268 0.000000 3 H 1.081492 1.809410 0.000000 4 C 1.331608 2.125248 2.127569 0.000000 5 H 2.127576 3.099569 2.520963 1.081496 0.000000 6 H 2.125250 2.512288 3.099571 1.082263 1.809401 7 C 2.901964 2.779963 3.408846 3.219525 3.911713 8 C 3.220302 3.377535 3.912178 2.901539 3.407611 9 H 3.590072 3.147741 4.157721 4.009435 4.829202 10 H 4.010778 3.993031 4.830236 3.589568 4.155911 11 C 3.180135 3.732793 3.739507 2.488609 2.561924 12 H 3.913540 4.508587 4.530265 2.922142 2.773876 13 H 2.982228 3.744914 3.236360 2.462819 2.262884 14 C 2.488428 2.555337 2.562965 3.180007 3.740491 15 H 2.921701 2.743484 2.775534 3.913170 4.531409 16 H 2.462425 2.945896 2.262655 2.983135 3.238625 6 7 8 9 10 6 H 0.000000 7 C 3.375562 0.000000 8 C 2.779345 1.462655 0.000000 9 H 3.989927 1.092141 2.168236 0.000000 10 H 3.146907 2.168244 1.092140 2.398716 0.000000 11 C 2.556703 2.470227 1.340201 3.398808 2.119062 12 H 2.746016 3.462732 2.132348 4.291658 2.492218 13 H 2.947443 2.771424 2.137822 3.836815 3.101612 14 C 3.731567 1.340200 2.470240 2.119058 3.398841 15 H 4.506733 2.132349 3.462743 2.492214 4.291703 16 H 3.745252 2.137819 2.771445 3.101607 3.836839 11 12 13 14 15 11 C 0.000000 12 H 1.079689 0.000000 13 H 1.083278 1.806349 0.000000 14 C 2.943906 4.018424 2.726541 0.000000 15 H 4.018404 5.089130 3.753056 1.079690 0.000000 16 H 2.726601 3.753146 2.126663 1.083279 1.806351 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1485125 3.3479508 2.2039674 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2824712950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000425 -0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.869679969210E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012607057 0.000248214 -0.004730808 2 1 -0.000674420 -0.000019404 -0.000206863 3 1 -0.000771708 -0.000026628 -0.000312386 4 6 -0.012603160 -0.000182848 -0.004730379 5 1 -0.000769304 0.000030790 -0.000311751 6 1 -0.000675523 0.000022897 -0.000207707 7 6 0.001354025 -0.000450772 0.000244944 8 6 0.001352582 0.000442308 0.000245837 9 1 0.000076813 0.000119162 -0.000111490 10 1 0.000076067 -0.000119519 -0.000111443 11 6 0.010658204 0.003751004 0.004392170 12 1 0.001617017 0.000363546 0.000672051 13 1 0.000351384 0.000404330 0.000052037 14 6 0.010649272 -0.003805584 0.004391789 15 1 0.001616038 -0.000371894 0.000672241 16 1 0.000349771 -0.000405601 0.000051757 ------------------------------------------------------------------- Cartesian Forces: Max 0.012607057 RMS 0.003737128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002326923 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 2.61255 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680858 -0.661464 -0.325258 2 1 0 -1.354898 -1.254386 -1.169830 3 1 0 -2.053409 -1.255077 0.498265 4 6 0 -1.677085 0.669414 -0.326645 5 1 0 -2.046410 1.266852 0.495570 6 1 0 -1.347578 1.258725 -1.172361 7 6 0 1.240089 -0.734747 -0.273813 8 6 0 1.243706 0.729073 -0.273357 9 1 0 1.804551 -1.201350 -1.084391 10 1 0 1.810727 1.193395 -1.083458 11 6 0 0.535035 1.475843 0.583564 12 1 0 0.457157 2.550016 0.507699 13 1 0 0.020222 1.069817 1.445528 14 6 0 0.528021 -1.478553 0.582867 15 1 0 0.444822 -2.552283 0.506357 16 1 0 0.015533 -1.070539 1.445279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082177 0.000000 3 H 1.081370 1.808441 0.000000 4 C 1.330884 2.125035 2.127383 0.000000 5 H 2.127390 3.099740 2.521940 1.081374 0.000000 6 H 2.125037 2.513123 3.099740 1.082173 1.808432 7 C 2.922319 2.794070 3.422568 3.237956 3.924210 8 C 3.238728 3.389766 3.924693 2.921886 3.421304 9 H 3.607747 3.161049 4.170316 4.024391 4.839235 10 H 4.025734 4.002533 4.840290 3.607236 4.168481 11 C 3.210018 3.755048 3.763673 2.524337 2.591385 12 H 3.946965 4.535540 4.558702 2.964419 2.813273 13 H 3.004445 3.759385 3.256130 2.486316 2.283027 14 C 2.524178 2.582166 2.592465 3.209901 3.764647 15 H 2.964000 2.780851 2.814954 3.946608 4.559841 16 H 2.485938 2.958154 2.282851 3.005347 3.258367 6 7 8 9 10 6 H 0.000000 7 C 3.387822 0.000000 8 C 2.793473 1.463824 0.000000 9 H 3.999453 1.092416 2.167684 0.000000 10 H 3.160231 2.167691 1.092415 2.394753 0.000000 11 C 2.583534 2.473642 1.339475 3.400162 2.118049 12 H 2.783362 3.466037 2.131794 4.292199 2.490855 13 H 2.959714 2.775007 2.137191 3.839599 3.101121 14 C 3.753850 1.339474 2.473649 2.118047 3.400189 15 H 4.533715 2.131796 3.466045 2.490856 4.292239 16 H 3.759732 2.137188 2.775018 3.101117 3.839614 11 12 13 14 15 11 C 0.000000 12 H 1.079662 0.000000 13 H 1.082991 1.805941 0.000000 14 C 2.954404 4.029894 2.737926 0.000000 15 H 4.029876 5.102315 3.765892 1.079663 0.000000 16 H 2.737973 3.765968 2.140362 1.082993 1.805943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259948 3.2930646 2.1774124 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9445172700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000403 -0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.849808159793E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011328979 0.000176998 -0.004195411 2 1 -0.000648059 -0.000013771 -0.000202178 3 1 -0.000754216 -0.000019614 -0.000295347 4 6 -0.011325901 -0.000118479 -0.004195485 5 1 -0.000752256 0.000023680 -0.000294907 6 1 -0.000648930 0.000017057 -0.000202929 7 6 0.001361955 -0.000327939 0.000269505 8 6 0.001360673 0.000320089 0.000269740 9 1 0.000079583 0.000103397 -0.000090213 10 1 0.000078935 -0.000103767 -0.000090240 11 6 0.009469231 0.003151832 0.003844724 12 1 0.001460622 0.000294873 0.000587610 13 1 0.000363729 0.000371027 0.000081706 14 6 0.009461454 -0.003200405 0.003844275 15 1 0.001459917 -0.000302402 0.000587665 16 1 0.000362243 -0.000372577 0.000081486 ------------------------------------------------------------------- Cartesian Forces: Max 0.011328979 RMS 0.003331747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320443 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 2.87388 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699102 -0.661126 -0.331957 2 1 0 -1.367448 -1.254702 -1.173749 3 1 0 -2.068145 -1.255435 0.492503 4 6 0 -1.695324 0.669171 -0.333343 5 1 0 -2.061111 1.267290 0.489817 6 1 0 -1.360144 1.259103 -1.176294 7 6 0 1.242425 -0.735219 -0.273362 8 6 0 1.246040 0.729533 -0.272906 9 1 0 1.806191 -1.199437 -1.086154 10 1 0 1.812355 1.191475 -1.085222 11 6 0 0.550176 1.480711 0.589690 12 1 0 0.484865 2.556049 0.518672 13 1 0 0.027355 1.076753 1.447452 14 6 0 0.543150 -1.483499 0.588992 15 1 0 0.472514 -2.558459 0.517330 16 1 0 0.022638 -1.077507 1.447200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082100 0.000000 3 H 1.081263 1.807587 0.000000 4 C 1.330303 2.124870 2.127234 0.000000 5 H 2.127240 3.099849 2.522737 1.081267 0.000000 6 H 2.124871 2.513817 3.099847 1.082096 1.807580 7 C 2.943043 2.809269 3.437593 3.256728 3.937745 8 C 3.257495 3.402796 3.938244 2.942604 3.436302 9 H 3.625695 3.175328 4.183990 4.039681 4.850201 10 H 4.041022 4.012825 4.851274 3.625181 4.182132 11 C 3.239776 3.777497 3.788343 2.559856 2.621897 12 H 3.980388 4.562584 4.587587 3.006570 2.853721 13 H 3.027733 3.775162 3.277521 2.510972 2.305441 14 C 2.559715 2.609595 2.623011 3.239669 3.789308 15 H 3.006173 2.818685 2.855422 3.980045 4.588722 16 H 2.510609 2.972054 2.305315 3.028632 3.279735 6 7 8 9 10 6 H 0.000000 7 C 3.400878 0.000000 8 C 2.808692 1.464757 0.000000 9 H 4.009766 1.092685 2.167041 0.000000 10 H 3.174526 2.167046 1.092685 2.390920 0.000000 11 C 2.610964 2.476775 1.338867 3.401355 2.117093 12 H 2.821177 3.468957 2.131231 4.292440 2.489331 13 H 2.973626 2.778640 2.136676 3.842454 3.100617 14 C 3.776325 1.338866 2.476779 2.117092 3.401376 15 H 4.560787 2.131233 3.468963 2.489336 4.292475 16 H 3.775520 2.136673 2.778645 3.100614 3.842463 11 12 13 14 15 11 C 0.000000 12 H 1.079658 0.000000 13 H 1.082719 1.805620 0.000000 14 C 2.964218 4.040581 2.749161 0.000000 15 H 4.040564 5.114523 3.778632 1.079659 0.000000 16 H 2.749199 3.778696 2.154265 1.082720 1.805620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1049228 3.2385090 2.1510668 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6075258986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000373 -0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.832080302638E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010128173 0.000126594 -0.003695175 2 1 -0.000609299 -0.000009476 -0.000191264 3 1 -0.000722045 -0.000013892 -0.000274083 4 6 -0.010125740 -0.000074454 -0.003695631 5 1 -0.000720475 0.000017785 -0.000273796 6 1 -0.000609977 0.000012515 -0.000191926 7 6 0.001369280 -0.000239048 0.000288927 8 6 0.001368188 0.000231613 0.000288763 9 1 0.000078255 0.000088475 -0.000074297 10 1 0.000077700 -0.000088834 -0.000074370 11 6 0.008356774 0.002607108 0.003340295 12 1 0.001292451 0.000232589 0.000504583 13 1 0.000366081 0.000329997 0.000101898 14 6 0.008350244 -0.002650025 0.003339791 15 1 0.001291987 -0.000239246 0.000504559 16 1 0.000364748 -0.000331702 0.000101725 ------------------------------------------------------------------- Cartesian Forces: Max 0.010128173 RMS 0.002953374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372000 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.13521 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717470 -0.660843 -0.338594 2 1 0 -1.380654 -1.254959 -1.177866 3 1 0 -2.083932 -1.255709 0.486496 4 6 0 -1.713689 0.668982 -0.339981 5 1 0 -2.076866 1.267649 0.483816 6 1 0 -1.373364 1.259425 -1.180426 7 6 0 1.245079 -0.735598 -0.272827 8 6 0 1.248692 0.729898 -0.272371 9 1 0 1.807981 -1.197604 -1.087825 10 1 0 1.814133 1.189634 -1.086896 11 6 0 0.565203 1.485214 0.595688 12 1 0 0.512272 2.561537 0.529224 13 1 0 0.035413 1.083620 1.449955 14 6 0 0.558166 -1.488080 0.594990 15 1 0 0.499909 -2.564088 0.527880 16 1 0 0.030668 -1.084412 1.449699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082034 0.000000 3 H 1.081172 1.806849 0.000000 4 C 1.329831 2.124739 2.127106 0.000000 5 H 2.127112 3.099912 2.523370 1.081176 0.000000 6 H 2.124740 2.514397 3.099909 1.082031 1.806843 7 C 2.964222 2.825474 3.453897 3.275922 3.952319 8 C 3.276685 3.416583 3.952834 2.963778 3.452584 9 H 3.643935 3.190421 4.198673 4.055314 4.862054 10 H 4.056654 4.023801 4.863145 3.643417 4.196795 11 C 3.269410 3.800053 3.813463 2.595199 2.653371 12 H 4.013551 4.589441 4.616651 3.048308 2.894796 13 H 3.051992 3.792050 3.300354 2.536760 2.330024 14 C 2.595075 2.637496 2.654515 3.269313 3.814420 15 H 3.047932 2.856555 2.896516 4.013221 4.617783 16 H 2.536412 2.987476 2.329944 3.052888 3.302548 6 7 8 9 10 6 H 0.000000 7 C 3.414689 0.000000 8 C 2.824914 1.465501 0.000000 9 H 4.020762 1.092946 2.166341 0.000000 10 H 3.189633 2.166345 1.092946 2.387247 0.000000 11 C 2.638864 2.479629 1.338353 3.402386 2.116195 12 H 2.859025 3.471511 2.130674 4.292418 2.487730 13 H 2.989057 2.782233 2.136252 3.845297 3.100112 14 C 3.798907 1.338351 2.479630 2.116195 3.402403 15 H 4.587670 2.130677 3.471515 2.487736 4.292448 16 H 3.792418 2.136249 2.782234 3.100110 3.845301 11 12 13 14 15 11 C 0.000000 12 H 1.079671 0.000000 13 H 1.082463 1.805375 0.000000 14 C 2.973303 4.050411 2.760050 0.000000 15 H 4.050396 5.125640 3.791009 1.079671 0.000000 16 H 2.760080 3.791063 2.168037 1.082464 1.805374 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0853508 3.1842685 2.1249292 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2721400957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000335 -0.000001 0.000045 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.816373787564E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.42D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009011627 0.000090619 -0.003232894 2 1 -0.000563232 -0.000006271 -0.000176352 3 1 -0.000680191 -0.000009377 -0.000250650 4 6 -0.009009695 -0.000044367 -0.003233632 5 1 -0.000678953 0.000013045 -0.000250484 6 1 -0.000563751 0.000009044 -0.000176931 7 6 0.001375139 -0.000174869 0.000301255 8 6 0.001374226 0.000167707 0.000300893 9 1 0.000074490 0.000074355 -0.000062258 10 1 0.000074022 -0.000074689 -0.000062351 11 6 0.007325267 0.002117069 0.002881080 12 1 0.001121689 0.000178371 0.000426057 13 1 0.000361174 0.000284574 0.000114930 14 6 0.007319996 -0.002154724 0.002880554 15 1 0.001121424 -0.000184139 0.000425997 16 1 0.000360019 -0.000286349 0.000114787 ------------------------------------------------------------------- Cartesian Forces: Max 0.009011627 RMS 0.002603913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002440197 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.39654 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735997 -0.660602 -0.345168 2 1 0 -1.394423 -1.255169 -1.182124 3 1 0 -2.100708 -1.255906 0.480282 4 6 0 -1.732213 0.668836 -0.346557 5 1 0 -2.093613 1.267938 0.477605 6 1 0 -1.387145 1.259702 -1.184697 7 6 0 1.248107 -0.735902 -0.272205 8 6 0 1.251718 0.730186 -0.271750 9 1 0 1.809900 -1.195874 -1.089448 10 1 0 1.816041 1.187895 -1.088521 11 6 0 0.580108 1.489324 0.601558 12 1 0 0.539047 2.566439 0.539275 13 1 0 0.044403 1.090250 1.453014 14 6 0 0.573061 -1.492267 0.600858 15 1 0 0.526674 -2.569128 0.537928 16 1 0 0.039632 -1.091088 1.452754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081978 0.000000 3 H 1.081096 1.806221 0.000000 4 C 1.329445 2.124634 2.126990 0.000000 5 H 2.126996 3.099941 2.523855 1.081100 0.000000 6 H 2.124635 2.514882 3.099937 1.081976 1.806215 7 C 2.985945 2.842631 3.471484 3.295622 3.967957 8 C 3.296380 3.431104 3.968485 2.985498 3.470151 9 H 3.662493 3.206211 4.214322 4.071313 4.874775 10 H 4.072651 4.035393 4.875882 3.661971 4.212428 11 C 3.298912 3.822634 3.838981 2.630390 2.685733 12 H 4.046216 4.615864 4.645655 3.089371 2.936121 13 H 3.077136 3.809876 3.324479 2.563671 2.356716 14 C 2.630281 2.665752 2.686903 3.298825 3.839931 15 H 3.089015 2.894077 2.937859 4.045899 4.646786 16 H 2.563337 3.004333 2.356676 3.078033 3.326657 6 7 8 9 10 6 H 0.000000 7 C 3.429232 0.000000 8 C 2.842087 1.466093 0.000000 9 H 4.032371 1.093193 2.165619 0.000000 10 H 3.205434 2.165622 1.093193 2.383777 0.000000 11 C 2.667118 2.482200 1.337915 3.403260 2.115362 12 H 2.896525 3.473719 2.130138 4.292179 2.486125 13 H 3.005921 2.785698 2.135899 3.848045 3.099618 14 C 3.821511 1.337914 2.482200 2.115362 3.403273 15 H 4.614118 2.130140 3.473722 2.486132 4.292205 16 H 3.810256 2.135896 2.785697 3.099616 3.848047 11 12 13 14 15 11 C 0.000000 12 H 1.079695 0.000000 13 H 1.082228 1.805194 0.000000 14 C 2.981599 4.059316 2.770386 0.000000 15 H 4.059303 5.135582 3.802764 1.079695 0.000000 16 H 2.770411 3.802810 2.181343 1.082228 1.805193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0673396 3.1303253 2.0989997 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9388803532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000289 -0.000001 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.802547150348E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007981683 0.000064815 -0.002809463 2 1 -0.000513513 -0.000003921 -0.000159128 3 1 -0.000632320 -0.000005934 -0.000226465 4 6 -0.007980134 -0.000023958 -0.002810396 5 1 -0.000631362 0.000009346 -0.000226392 6 1 -0.000513901 0.000006421 -0.000159633 7 6 0.001377181 -0.000128472 0.000305472 8 6 0.001376415 0.000121494 0.000305048 9 1 0.000069636 0.000061081 -0.000052826 10 1 0.000069246 -0.000061386 -0.000052924 11 6 0.006376597 0.001681003 0.002467278 12 1 0.000955664 0.000132850 0.000354230 13 1 0.000350519 0.000237529 0.000122205 14 6 0.006372545 -0.001713804 0.002466753 15 1 0.000955551 -0.000137755 0.000354159 16 1 0.000349558 -0.000239308 0.000122082 ------------------------------------------------------------------- Cartesian Forces: Max 0.007981683 RMS 0.002284026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002495409 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.65787 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754711 -0.660396 -0.351674 2 1 0 -1.408677 -1.255340 -1.186466 3 1 0 -2.118421 -1.256036 0.473892 4 6 0 -1.750924 0.668725 -0.353066 5 1 0 -2.111301 1.268163 0.471217 6 1 0 -1.401410 1.259941 -1.189053 7 6 0 1.251565 -0.736147 -0.271496 8 6 0 1.255175 0.730413 -0.271042 9 1 0 1.811947 -1.194271 -1.091051 10 1 0 1.818078 1.186284 -1.090126 11 6 0 0.594877 1.493007 0.607295 12 1 0 0.564889 2.570728 0.548769 13 1 0 0.054329 1.096476 1.456604 14 6 0 0.587821 -1.496025 0.606594 15 1 0 0.552511 -2.573550 0.547419 16 1 0 0.049532 -1.097365 1.456341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081931 0.000000 3 H 1.081033 1.805693 0.000000 4 C 1.329127 2.124550 2.126881 0.000000 5 H 2.126886 3.099945 2.524211 1.081036 0.000000 6 H 2.124551 2.515292 3.099941 1.081929 1.805688 7 C 3.008300 2.860703 3.490372 3.315910 3.984690 8 C 3.316665 3.446349 3.985230 3.007850 3.489023 9 H 3.681406 3.222616 4.230917 4.087717 4.888368 10 H 4.089054 4.047562 4.889489 3.680883 4.229009 11 C 3.328262 3.845155 3.864844 2.665430 2.718910 12 H 4.078174 4.641637 4.674386 3.129522 2.977362 13 H 3.103078 3.828478 3.349758 2.591681 2.385459 14 C 2.665336 2.694253 2.720102 3.328186 3.865789 15 H 3.129186 2.930921 2.979115 4.077872 4.675517 16 H 2.591362 3.022542 2.385457 3.103977 3.351923 6 7 8 9 10 6 H 0.000000 7 C 3.444497 0.000000 8 C 2.860172 1.466565 0.000000 9 H 4.044555 1.093424 2.164907 0.000000 10 H 3.221850 2.164909 1.093424 2.380563 0.000000 11 C 2.695617 2.484480 1.337542 3.403983 2.114601 12 H 2.933347 3.475598 2.129634 4.291781 2.484581 13 H 3.024136 2.788945 2.135602 3.850622 3.099147 14 C 3.844053 1.337540 2.484479 2.114601 3.403994 15 H 4.639914 2.129636 3.475599 2.484587 4.291802 16 H 3.828869 2.135599 2.788942 3.099146 3.850623 11 12 13 14 15 11 C 0.000000 12 H 1.079726 0.000000 13 H 1.082014 1.805064 0.000000 14 C 2.989040 4.067229 2.779963 0.000000 15 H 4.067218 5.144293 3.813646 1.079726 0.000000 16 H 2.779983 3.813684 2.193846 1.082015 1.805063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0509580 3.0766710 2.0732836 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6082427571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000237 -0.000001 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.790447545003E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007038004 0.000046265 -0.002424696 2 1 -0.000462753 -0.000002218 -0.000140856 3 1 -0.000581187 -0.000003397 -0.000202507 4 6 -0.007036748 -0.000010326 -0.002425753 5 1 -0.000580454 0.000006535 -0.000202502 6 1 -0.000463033 0.000004448 -0.000141296 7 6 0.001372325 -0.000094757 0.000301340 8 6 0.001371676 0.000087918 0.000300937 9 1 0.000064758 0.000048778 -0.000044967 10 1 0.000064443 -0.000049054 -0.000045058 11 6 0.005511346 0.001298240 0.002097928 12 1 0.000800039 0.000095887 0.000290563 13 1 0.000334943 0.000191209 0.000124528 14 6 0.005508430 -0.001326604 0.002097424 15 1 0.000800036 -0.000099985 0.000290493 16 1 0.000334182 -0.000192941 0.000124423 ------------------------------------------------------------------- Cartesian Forces: Max 0.007038004 RMS 0.001993638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002519625 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.91919 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.773633 -0.660216 -0.358103 2 1 0 -1.423350 -1.255479 -1.190840 3 1 0 -2.137027 -1.256107 0.467355 4 6 0 -1.769843 0.668642 -0.359498 5 1 0 -2.129885 1.268335 0.464680 6 1 0 -1.416091 1.260150 -1.193442 7 6 0 1.255511 -0.736343 -0.270703 8 6 0 1.259119 0.730591 -0.270251 9 1 0 1.814147 -1.192827 -1.092642 10 1 0 1.820268 1.184830 -1.091720 11 6 0 0.609486 1.496225 0.612895 12 1 0 0.589547 2.574387 0.557679 13 1 0 0.065168 1.102134 1.460689 14 6 0 0.602423 -1.499319 0.612192 15 1 0 0.577165 -2.577337 0.556326 16 1 0 0.060350 -1.103079 1.460423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081891 0.000000 3 H 1.080983 1.805256 0.000000 4 C 1.328864 2.124483 2.126775 0.000000 5 H 2.126780 3.099931 2.524454 1.080986 0.000000 6 H 2.124484 2.515641 3.099927 1.081889 1.805252 7 C 3.031361 2.879662 3.510584 3.336860 4.002553 8 C 3.337611 3.462311 4.003103 3.030909 3.509221 9 H 3.700728 3.239591 4.248455 4.104576 4.902851 10 H 4.105912 4.060295 4.903986 3.700202 4.246535 11 C 3.357429 3.867526 3.890996 2.700305 2.752827 12 H 4.109250 4.666578 4.702665 3.168564 3.018233 13 H 3.129708 3.847679 3.376045 2.620737 2.416178 14 C 2.700224 2.722892 2.754037 3.357363 3.891937 15 H 3.168246 2.966809 3.020000 4.108961 4.703797 16 H 2.620431 3.042003 2.416209 3.130609 3.378199 6 7 8 9 10 6 H 0.000000 7 C 3.460476 0.000000 8 C 2.879143 1.466938 0.000000 9 H 4.057302 1.093633 2.164236 0.000000 10 H 3.238834 2.164238 1.093634 2.377665 0.000000 11 C 2.724251 2.486454 1.337222 3.404565 2.113923 12 H 2.969213 3.477163 2.129174 4.291283 2.483155 13 H 3.043601 2.791887 2.135348 3.852956 3.098710 14 C 3.866444 1.337221 2.486453 2.113923 3.404573 15 H 4.664876 2.129175 3.477164 2.483161 4.291301 16 H 3.848081 2.135346 2.791885 3.098709 3.852956 11 12 13 14 15 11 C 0.000000 12 H 1.079760 0.000000 13 H 1.081825 1.804974 0.000000 14 C 2.995552 4.074091 2.788574 0.000000 15 H 4.074082 5.151739 3.823416 1.079760 0.000000 16 H 2.788590 3.823448 2.205218 1.081825 1.804972 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0362779 3.0233164 2.0477926 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2807536403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.779916497231E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006178733 0.000032926 -0.002077801 2 1 -0.000412793 -0.000000991 -0.000122470 3 1 -0.000528911 -0.000001589 -0.000179460 4 6 -0.006177711 -0.000001446 -0.002078924 5 1 -0.000528361 0.000004447 -0.000179507 6 1 -0.000412987 0.000002963 -0.000122850 7 6 0.001357476 -0.000070063 0.000289425 8 6 0.001356919 0.000063365 0.000289089 9 1 0.000060631 0.000037624 -0.000037914 10 1 0.000060380 -0.000037876 -0.000037992 11 6 0.004729297 0.000968379 0.001771260 12 1 0.000658936 0.000066784 0.000235834 13 1 0.000315012 0.000147613 0.000122419 14 6 0.004727396 -0.000992726 0.001770790 15 1 0.000659008 -0.000070153 0.000235773 16 1 0.000314442 -0.000149260 0.000122329 ------------------------------------------------------------------- Cartesian Forces: Max 0.006178733 RMS 0.001732176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002506947 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.18051 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792775 -0.660058 -0.364441 2 1 0 -1.438376 -1.255594 -1.195195 3 1 0 -2.156484 -1.256129 0.460698 4 6 0 -1.788981 0.668582 -0.365840 5 1 0 -2.149322 1.268462 0.458020 6 1 0 -1.431125 1.260336 -1.197811 7 6 0 1.259995 -0.736502 -0.269835 8 6 0 1.263600 0.730727 -0.269383 9 1 0 1.816549 -1.191570 -1.094212 10 1 0 1.822662 1.183564 -1.093292 11 6 0 0.623904 1.498946 0.618346 12 1 0 0.612825 2.577413 0.566009 13 1 0 0.076863 1.107074 1.465205 14 6 0 0.616836 -1.502114 0.617642 15 1 0 0.600443 -2.580482 0.564654 16 1 0 0.072025 -1.108080 1.464936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081857 0.000000 3 H 1.080944 1.804899 0.000000 4 C 1.328646 2.124431 2.126672 0.000000 5 H 2.126677 3.099907 2.524602 1.080947 0.000000 6 H 2.124431 2.515941 3.099902 1.081855 1.804896 7 C 3.055191 2.899475 3.532141 3.358531 4.021578 8 C 3.359277 3.478976 4.022138 3.054737 3.530766 9 H 3.720523 3.257120 4.266955 4.121958 4.918263 10 H 4.123293 4.073603 4.919409 3.719995 4.265025 11 C 3.386370 3.889655 3.917377 2.734984 2.787402 12 H 4.139307 4.690544 4.730350 3.206346 3.058508 13 H 3.156882 3.867283 3.403175 2.650731 2.448748 14 C 2.734917 2.751554 2.788628 3.386313 3.918316 15 H 3.206047 3.001530 3.060288 4.139031 4.731484 16 H 2.650438 3.062576 2.448809 3.157786 3.405321 6 7 8 9 10 6 H 0.000000 7 C 3.477157 0.000000 8 C 2.898966 1.467233 0.000000 9 H 4.070622 1.093818 2.163636 0.000000 10 H 3.256370 2.163637 1.093818 2.375142 0.000000 11 C 2.752908 2.488112 1.336949 3.405016 2.113337 12 H 3.003911 3.478433 2.128764 4.290748 2.481895 13 H 3.064175 2.794447 2.135129 3.854982 3.098318 14 C 3.888591 1.336948 2.488111 2.113337 3.405022 15 H 4.688862 2.128766 3.478433 2.481900 4.290762 16 H 3.867696 2.135128 2.794445 3.098317 3.854982 11 12 13 14 15 11 C 0.000000 12 H 1.079793 0.000000 13 H 1.081660 1.804911 0.000000 14 C 3.001068 4.079855 2.796032 0.000000 15 H 4.079848 5.157909 3.831865 1.079793 0.000000 16 H 2.796045 3.831891 2.215159 1.081660 1.804909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0233646 2.9702970 2.0225444 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9569815429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000116 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.770794745541E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005401167 0.000023322 -0.001767587 2 1 -0.000364884 -0.000000102 -0.000104633 3 1 -0.000477167 -0.000000341 -0.000157825 4 6 -0.005400322 0.000004139 -0.001768726 5 1 -0.000476759 0.000002922 -0.000157904 6 1 -0.000365013 0.000001831 -0.000104962 7 6 0.001330131 -0.000051778 0.000271090 8 6 0.001329651 0.000045255 0.000270838 9 1 0.000057718 0.000027814 -0.000031178 10 1 0.000057526 -0.000028050 -0.000031239 11 6 0.004029529 0.000691062 0.001484850 12 1 0.000534954 0.000044510 0.000190117 13 1 0.000291313 0.000108402 0.000116368 14 6 0.004028496 -0.000711811 0.001484429 15 1 0.000535071 -0.000047240 0.000190066 16 1 0.000290922 -0.000109936 0.000116295 ------------------------------------------------------------------- Cartesian Forces: Max 0.005401167 RMS 0.001498675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002462276 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.44183 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812137 -0.659917 -0.370669 2 1 0 -1.453689 -1.255688 -1.199478 3 1 0 -2.176753 -1.256110 0.453945 4 6 0 -1.808341 0.668539 -0.372072 5 1 0 -2.169573 1.268552 0.451264 6 1 0 -1.446443 1.260502 -1.202108 7 6 0 1.265056 -0.736629 -0.268901 8 6 0 1.268659 0.730830 -0.268449 9 1 0 1.819233 -1.190525 -1.095728 10 1 0 1.825339 1.182508 -1.094811 11 6 0 0.638095 1.501144 0.623636 12 1 0 0.634604 2.579813 0.573794 13 1 0 0.089304 1.111175 1.470062 14 6 0 0.631025 -1.504386 0.622931 15 1 0 0.622223 -2.582993 0.572437 16 1 0 0.084452 -1.112247 1.469790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081828 0.000000 3 H 1.080916 1.804613 0.000000 4 C 1.328463 2.124389 2.126571 0.000000 5 H 2.126576 3.099875 2.524673 1.080918 0.000000 6 H 2.124390 2.516201 3.099870 1.081827 1.804610 7 C 3.079831 2.920098 3.555054 3.380963 4.041790 8 C 3.381706 3.496319 4.042357 3.079375 3.553671 9 H 3.740870 3.275215 4.286454 4.139939 4.934655 10 H 4.141273 4.087515 4.935812 3.740340 4.284515 11 C 3.415035 3.911449 3.943934 2.769425 2.822555 12 H 4.168261 4.713441 4.757351 3.242778 3.098036 13 H 3.184421 3.887070 3.430969 2.681499 2.482991 14 C 2.769370 2.780119 2.823794 3.414988 3.944871 15 H 3.242496 3.034936 3.099827 4.167998 4.758488 16 H 2.681220 3.084063 2.483079 3.185329 3.433108 6 7 8 9 10 6 H 0.000000 7 C 3.494515 0.000000 8 C 2.919598 1.467464 0.000000 9 H 4.084543 1.093973 2.163129 0.000000 10 H 3.274470 2.163130 1.093974 2.373041 0.000000 11 C 2.781465 2.489444 1.336716 3.405346 2.112850 12 H 3.037296 3.479424 2.128412 4.290233 2.480837 13 H 3.085662 2.796563 2.134938 3.856651 3.097979 14 C 3.910402 1.336715 2.489443 2.112850 3.405351 15 H 4.711777 2.128413 3.479424 2.480841 4.290245 16 H 3.887495 2.134937 2.796562 3.097979 3.856652 11 12 13 14 15 11 C 0.000000 12 H 1.079825 0.000000 13 H 1.081520 1.804866 0.000000 14 C 3.005539 4.084496 2.802187 0.000000 15 H 4.084490 5.162821 3.838830 1.079825 0.000000 16 H 2.802198 3.838852 2.223428 1.081520 1.804864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0122625 2.9176745 1.9975591 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6375061858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.762926529590E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.53D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004702012 0.000016373 -0.001492561 2 1 -0.000319823 0.000000557 -0.000087776 3 1 -0.000427275 0.000000501 -0.000137949 4 6 -0.004701311 0.000007483 -0.001493682 5 1 -0.000426976 0.000001812 -0.000138049 6 1 -0.000319902 0.000000948 -0.000088059 7 6 0.001288940 -0.000038106 0.000248423 8 6 0.001288530 0.000031812 0.000248259 9 1 0.000056151 0.000019511 -0.000024557 10 1 0.000056010 -0.000019740 -0.000024602 11 6 0.003410189 0.000465465 0.001235652 12 1 0.000429224 0.000027910 0.000152837 13 1 0.000264633 0.000074832 0.000107020 14 6 0.003409862 -0.000483029 0.001235286 15 1 0.000429365 -0.000030101 0.000152793 16 1 0.000264394 -0.000076229 0.000106966 ------------------------------------------------------------------- Cartesian Forces: Max 0.004702012 RMS 0.001291799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002399134 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.70314 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831713 -0.659791 -0.376764 2 1 0 -1.469215 -1.255765 -1.203633 3 1 0 -2.197799 -1.256058 0.447118 4 6 0 -1.827914 0.668512 -0.378172 5 1 0 -2.190605 1.268614 0.444431 6 1 0 -1.461973 1.260651 -1.206277 7 6 0 1.270721 -0.736733 -0.267909 8 6 0 1.274323 0.730906 -0.267458 9 1 0 1.822304 -1.189707 -1.097139 10 1 0 1.828403 1.181677 -1.096224 11 6 0 0.652025 1.502816 0.628746 12 1 0 0.654845 2.581612 0.581085 13 1 0 0.102334 1.114366 1.475139 14 6 0 0.644954 -1.506129 0.628039 15 1 0 0.642469 -2.584897 0.579725 16 1 0 0.097473 -1.115507 1.474864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081805 0.000000 3 H 1.080896 1.804388 0.000000 4 C 1.328309 2.124357 2.126473 0.000000 5 H 2.126478 3.099840 2.524684 1.080899 0.000000 6 H 2.124358 2.516428 3.099836 1.081804 1.804385 7 C 3.105297 2.941467 3.579329 3.404176 4.063204 8 C 3.404915 3.514297 4.063777 3.104839 3.577938 9 H 3.761860 3.293903 4.307013 4.158604 4.952093 10 H 4.159937 4.102066 4.953258 3.761329 4.305068 11 C 3.443381 3.932816 3.970626 2.803577 2.858211 12 H 4.196086 4.735220 4.783643 3.277838 3.136754 13 H 3.212120 3.906802 3.459241 2.712822 2.518675 14 C 2.803534 2.808455 2.859461 3.443342 3.971562 15 H 3.277572 3.066947 3.138554 4.195835 4.784784 16 H 2.712556 3.106208 2.518787 3.213033 3.461376 6 7 8 9 10 6 H 0.000000 7 C 3.512506 0.000000 8 C 2.940974 1.467644 0.000000 9 H 4.099102 1.094099 2.162732 0.000000 10 H 3.293163 2.162733 1.094099 2.371393 0.000000 11 C 2.809793 2.490453 1.336518 3.405571 2.112467 12 H 3.069286 3.480159 2.128119 4.289784 2.480004 13 H 3.107804 2.798198 2.134770 3.857935 3.097701 14 C 3.931785 1.336517 2.490451 2.112467 3.405574 15 H 4.733573 2.128120 3.480160 2.480008 4.289793 16 H 3.907238 2.134769 2.798196 3.097701 3.857936 11 12 13 14 15 11 C 0.000000 12 H 1.079852 0.000000 13 H 1.081404 1.804830 0.000000 14 C 3.008953 4.088023 2.806957 0.000000 15 H 4.088018 5.166524 3.844224 1.079852 0.000000 16 H 2.806966 3.844241 2.229877 1.081404 1.804828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0029783 2.8655342 1.9728533 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3228514199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.756163331804E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.43D-07 Max=6.17D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004077485 0.000011282 -0.001250918 2 1 -0.000278046 0.000001072 -0.000072130 3 1 -0.000380243 0.000001068 -0.000120072 4 6 -0.004076897 0.000009362 -0.001251991 5 1 -0.000380027 0.000000990 -0.000120183 6 1 -0.000278089 0.000000228 -0.000072376 7 6 0.001234008 -0.000027802 0.000223919 8 6 0.001233658 0.000021797 0.000223832 9 1 0.000055772 0.000012809 -0.000018091 10 1 0.000055678 -0.000013037 -0.000018119 11 6 0.002868229 0.000289712 0.001020143 12 1 0.000341511 0.000015899 0.000122882 13 1 0.000235978 0.000047662 0.000095233 14 6 0.002868430 -0.000304487 0.001019832 15 1 0.000341660 -0.000017645 0.000122842 16 1 0.000235864 -0.000048909 0.000095198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077485 RMS 0.001109862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002333198 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.96445 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851488 -0.659676 -0.382703 2 1 0 -1.484865 -1.255828 -1.207598 3 1 0 -2.219605 -1.255981 0.440232 4 6 0 -1.847687 0.668497 -0.384116 5 1 0 -2.212398 1.268654 0.437538 6 1 0 -1.477626 1.260786 -1.210256 7 6 0 1.277003 -0.736818 -0.266865 8 6 0 1.280603 0.730961 -0.266414 9 1 0 1.825883 -1.189117 -1.098378 10 1 0 1.831979 1.181073 -1.097463 11 6 0 0.665660 1.503978 0.633652 12 1 0 0.673588 2.582856 0.587934 13 1 0 0.115755 1.116633 1.480294 14 6 0 0.658592 -1.507362 0.632945 15 1 0 0.661218 -2.586238 0.586571 16 1 0 0.110890 -1.117845 1.480017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081786 0.000000 3 H 1.080885 1.804214 0.000000 4 C 1.328179 2.124333 2.126379 0.000000 5 H 2.126384 3.099805 2.524647 1.080888 0.000000 6 H 2.124333 2.516626 3.099801 1.081785 1.804211 7 C 3.131585 2.963489 3.604967 3.428170 4.085832 8 C 3.428904 3.532842 4.086409 3.131127 3.603570 9 H 3.783591 3.313221 4.328714 4.178040 4.970653 10 H 4.179373 4.117289 4.971827 3.783059 4.326764 11 C 3.471370 3.953669 3.997442 2.837393 2.894315 12 H 4.222814 4.755876 4.809268 3.311568 3.174691 13 H 3.239765 3.926235 3.487827 2.744441 2.555533 14 C 2.837360 2.836420 2.895574 3.471341 3.998379 15 H 3.311318 3.097533 3.176498 4.222575 4.810413 16 H 2.744189 3.128698 2.555668 3.240685 3.489958 6 7 8 9 10 6 H 0.000000 7 C 3.531061 0.000000 8 C 2.963002 1.467783 0.000000 9 H 4.114331 1.094193 2.162451 0.000000 10 H 3.312485 2.162451 1.094193 2.370198 0.000000 11 C 2.837749 2.491152 1.336349 3.405702 2.112185 12 H 3.099852 3.480665 2.127885 4.289431 2.479401 13 H 3.130288 2.799347 2.134620 3.858831 3.097484 14 C 3.952652 1.336349 2.491151 2.112186 3.405705 15 H 4.754244 2.127886 3.480665 2.479404 4.289438 16 H 3.926683 2.134619 2.799346 3.097484 3.858831 11 12 13 14 15 11 C 0.000000 12 H 1.079875 0.000000 13 H 1.081311 1.804797 0.000000 14 C 3.011348 4.090493 2.810342 0.000000 15 H 4.090489 5.169109 3.848055 1.079875 0.000000 16 H 2.810349 3.848069 2.234484 1.081311 1.804795 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9954665 2.8139775 1.9484338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0134010636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.750366862253E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003523277 0.000007454 -0.001040509 2 1 -0.000239725 0.000001514 -0.000057767 3 1 -0.000336784 0.000001477 -0.000104342 4 6 -0.003522774 0.000010346 -0.001041515 5 1 -0.000336631 0.000000345 -0.000104457 6 1 -0.000239744 -0.000000400 -0.000057978 7 6 0.001166893 -0.000019996 0.000200015 8 6 0.001166612 0.000014333 0.000199994 9 1 0.000056217 0.000007697 -0.000011966 10 1 0.000056161 -0.000007930 -0.000011976 11 6 0.002399210 0.000160365 0.000834544 12 1 0.000270468 0.000007553 0.000098846 13 1 0.000206503 0.000027086 0.000082018 14 6 0.002399773 -0.000172726 0.000834286 15 1 0.000270613 -0.000008936 0.000098810 16 1 0.000206486 -0.000028181 0.000081998 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523277 RMS 0.000950884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002278057 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.22576 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871445 -0.659570 -0.388460 2 1 0 -1.500534 -1.255879 -1.211304 3 1 0 -2.242172 -1.255886 0.433290 4 6 0 -1.867642 0.668492 -0.389878 5 1 0 -2.234954 1.268680 0.430588 6 1 0 -1.493296 1.260909 -1.213976 7 6 0 1.283900 -0.736888 -0.265766 8 6 0 1.287498 0.730998 -0.265315 9 1 0 1.830103 -1.188740 -1.099370 10 1 0 1.836195 1.180678 -1.098455 11 6 0 0.678975 1.504680 0.638324 12 1 0 0.690940 2.583612 0.594378 13 1 0 0.129345 1.118038 1.485373 14 6 0 0.671911 -1.508132 0.637615 15 1 0 0.678578 -2.587084 0.593012 16 1 0 0.124480 -1.119323 1.485096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081772 0.000000 3 H 1.080881 1.804083 0.000000 4 C 1.328069 2.124315 2.126290 0.000000 5 H 2.126294 3.099771 2.524578 1.080883 0.000000 6 H 2.124315 2.516800 3.099767 1.081771 1.804081 7 C 3.158676 2.986045 3.631972 3.452928 4.109689 8 C 3.453659 3.551858 4.110271 3.158216 3.630572 9 H 3.806162 3.333193 4.351663 4.198333 4.990428 10 H 4.199667 4.133196 4.991609 3.805630 4.349709 11 C 3.498986 3.973924 4.024408 2.870831 2.930841 12 H 4.248531 4.775430 4.834339 3.344067 3.211966 13 H 3.267155 3.945130 3.516601 2.776079 2.593294 14 C 2.870809 2.863852 2.932108 3.498966 4.025346 15 H 3.343832 3.126690 3.213779 4.248303 4.835490 16 H 2.775842 3.151173 2.593450 3.268082 3.518731 6 7 8 9 10 6 H 0.000000 7 C 3.550087 0.000000 8 C 2.985562 1.467890 0.000000 9 H 4.130241 1.094259 2.162281 0.000000 10 H 3.332461 2.162281 1.094259 2.369426 0.000000 11 C 2.865171 2.491574 1.336207 3.405758 2.111998 12 H 3.128990 3.480973 2.127706 4.289186 2.479015 13 H 3.152755 2.800043 2.134486 3.859365 3.097326 14 C 3.972921 1.336206 2.491572 2.111999 3.405760 15 H 4.773813 2.127707 3.480973 2.479018 4.289192 16 H 3.945591 2.134486 2.800042 3.097326 3.859366 11 12 13 14 15 11 C 0.000000 12 H 1.079894 0.000000 13 H 1.081239 1.804763 0.000000 14 C 3.012820 4.092017 2.812444 0.000000 15 H 4.092014 5.170711 3.850441 1.079894 0.000000 16 H 2.812450 3.850452 2.237366 1.081238 1.804761 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896213 2.7631121 1.9242929 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7093299335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.745411034437E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003034538 0.000004446 -0.000858861 2 1 -0.000204858 0.000001949 -0.000044619 3 1 -0.000297330 0.000001830 -0.000090838 4 6 -0.003034105 0.000010849 -0.000859790 5 1 -0.000297223 -0.000000225 -0.000090951 6 1 -0.000204862 -0.000001002 -0.000044801 7 6 0.001090344 -0.000014073 0.000178585 8 6 0.001090133 0.000008795 0.000178626 9 1 0.000057036 0.000004062 -0.000006409 10 1 0.000057013 -0.000004301 -0.000006405 11 6 0.001997355 0.000072169 0.000675149 12 1 0.000213991 0.000002117 0.000079316 13 1 0.000177368 0.000012739 0.000068391 14 6 0.001998131 -0.000082460 0.000674940 15 1 0.000214127 -0.000003214 0.000079281 16 1 0.000177418 -0.000013682 0.000068386 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034538 RMS 0.000812693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002246196 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.48707 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.891565 -0.659472 -0.394008 2 1 0 -1.516089 -1.255919 -1.214666 3 1 0 -2.265535 -1.255777 0.426282 4 6 0 -1.887759 0.668496 -0.395432 5 1 0 -2.258307 1.268697 0.423570 6 1 0 -1.508852 1.261019 -1.217353 7 6 0 1.291402 -0.736947 -0.264601 8 6 0 1.294998 0.731021 -0.264150 9 1 0 1.835092 -1.188545 -1.100037 10 1 0 1.841184 1.180462 -1.099121 11 6 0 0.691950 1.504996 0.642724 12 1 0 0.707049 2.583969 0.600418 13 1 0 0.142873 1.118709 1.490223 14 6 0 0.684891 -1.508515 0.642014 15 1 0 0.694696 -2.587523 0.599049 16 1 0 0.138014 -1.120065 1.489946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.080883 1.803990 0.000000 4 C 1.327974 2.124301 2.126206 0.000000 5 H 2.126210 3.099740 2.524485 1.080885 0.000000 6 H 2.124301 2.516950 3.099737 1.081762 1.803988 7 C 3.186538 3.008980 3.660369 3.478427 4.134806 8 C 3.479155 3.571222 4.135391 3.186077 3.658966 9 H 3.829669 3.353818 4.375993 4.219560 5.011520 10 H 4.220895 4.149770 5.012709 3.829139 4.374037 11 C 3.526228 3.993493 4.051596 2.903859 2.967807 12 H 4.273357 4.793913 4.859035 3.375467 3.248776 13 H 3.294115 3.963261 3.545501 2.807464 2.631712 14 C 2.903849 2.890568 2.969079 3.526217 4.052535 15 H 3.375246 3.154410 3.250594 4.273140 4.860190 16 H 2.807244 3.173238 2.631890 3.295051 3.547632 6 7 8 9 10 6 H 0.000000 7 C 3.569458 0.000000 8 C 3.008500 1.467973 0.000000 9 H 4.146817 1.094300 2.162208 0.000000 10 H 3.353090 2.162208 1.094300 2.369015 0.000000 11 C 2.891875 2.491765 1.336086 3.405753 2.111891 12 H 3.156691 3.481122 2.127575 4.289043 2.478815 13 H 3.174810 2.800355 2.134366 3.859595 3.097221 14 C 3.992503 1.336085 2.491764 2.111892 3.405755 15 H 4.792308 2.127576 3.481122 2.478818 4.289047 16 H 3.963736 2.134366 2.800354 3.097221 3.859596 11 12 13 14 15 11 C 0.000000 12 H 1.079907 0.000000 13 H 1.081184 1.804726 0.000000 14 C 3.013520 4.092755 2.813459 0.000000 15 H 4.092753 5.171506 3.851604 1.079907 0.000000 16 H 2.813463 3.851613 2.238779 1.081183 1.804723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9852815 2.7130438 1.9004071 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4105853184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.741182799498E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002606020 0.000001910 -0.000703251 2 1 -0.000173330 0.000002452 -0.000032512 3 1 -0.000262028 0.000002226 -0.000079596 4 6 -0.002605643 0.000011193 -0.000704100 5 1 -0.000261955 -0.000000815 -0.000079702 6 1 -0.000173324 -0.000001652 -0.000032669 7 6 0.001007787 -0.000009542 0.000160573 8 6 0.001007649 0.000004673 0.000160667 9 1 0.000057812 0.000001692 -0.000001598 10 1 0.000057817 -0.000001939 -0.000001580 11 6 0.001655869 0.000018165 0.000538655 12 1 0.000169641 -0.000001037 0.000063116 13 1 0.000149567 0.000003770 0.000055209 14 6 0.001656737 -0.000026693 0.000538489 15 1 0.000169761 0.000000164 0.000063082 16 1 0.000149659 -0.000004567 0.000055218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606020 RMS 0.000693077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002259665 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.74839 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911830 -0.659381 -0.399319 2 1 0 -1.531366 -1.255949 -1.217582 3 1 0 -2.289769 -1.255659 0.419177 4 6 0 -1.908022 0.668506 -0.400751 5 1 0 -2.282533 1.268709 0.416455 6 1 0 -1.524128 1.261118 -1.220285 7 6 0 1.299493 -0.736998 -0.263351 8 6 0 1.303088 0.731033 -0.262898 9 1 0 1.840976 -1.188490 -1.100305 10 1 0 1.847070 1.180382 -1.099385 11 6 0 0.704568 1.505023 0.646807 12 1 0 0.722078 2.584028 0.606021 13 1 0 0.156116 1.118822 1.494698 14 6 0 0.697517 -1.508608 0.646096 15 1 0 0.709735 -2.587660 0.604648 16 1 0 0.151267 -1.120249 1.494423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081758 0.000000 3 H 1.080889 1.803928 0.000000 4 C 1.327894 2.124291 2.126129 0.000000 5 H 2.126133 3.099714 2.524380 1.080891 0.000000 6 H 2.124291 2.517079 3.099711 1.081758 1.803927 7 C 3.215137 3.032100 3.690211 3.504636 4.161238 8 C 3.505362 3.590773 4.161826 3.214676 3.688807 9 H 3.854204 3.375055 4.401863 4.241792 5.034055 10 H 4.243130 4.166955 5.035253 3.853677 4.399908 11 C 3.553106 4.012271 4.079122 2.936454 3.005275 12 H 4.297427 4.811337 4.883578 3.405912 3.285374 13 H 3.320498 3.980402 3.574530 2.838340 2.670596 14 C 2.936455 2.916343 3.006552 3.553104 4.080064 15 H 3.405703 3.180647 3.287196 4.297220 4.884738 16 H 2.838138 3.194470 2.670795 3.321445 3.576663 6 7 8 9 10 6 H 0.000000 7 C 3.589015 0.000000 8 C 3.031622 1.468036 0.000000 9 H 4.164001 1.094322 2.162207 0.000000 10 H 3.374331 2.162208 1.094322 2.368880 0.000000 11 C 2.917638 2.491783 1.335983 3.405707 2.111846 12 H 3.182911 3.481153 2.127483 4.288982 2.478757 13 H 3.196029 2.800378 2.134262 3.859597 3.097158 14 C 4.011292 1.335983 2.491782 2.111846 3.405708 15 H 4.809742 2.127483 3.481153 2.478759 4.288986 16 H 3.980891 2.134262 2.800378 3.097158 3.859598 11 12 13 14 15 11 C 0.000000 12 H 1.079917 0.000000 13 H 1.081143 1.804685 0.000000 14 C 3.013639 4.092905 2.813650 0.000000 15 H 4.092903 5.171702 3.851843 1.079917 0.000000 16 H 2.813654 3.851850 2.239077 1.081143 1.804683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9822505 2.6638699 1.8767427 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1169470470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000218 0.000001 -0.000012 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.737581926009E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002232206 -0.000000445 -0.000570826 2 1 -0.000145002 0.000003112 -0.000021180 3 1 -0.000230812 0.000002774 -0.000070654 4 6 -0.002231869 0.000011639 -0.000571592 5 1 -0.000230764 -0.000001538 -0.000070751 6 1 -0.000144992 -0.000002443 -0.000021313 7 6 0.000922789 -0.000006057 0.000145959 8 6 0.000922725 0.000001606 0.000146099 9 1 0.000058244 0.000000319 0.000002380 10 1 0.000058275 -0.000000571 0.000002411 11 6 0.001367434 -0.000009745 0.000422288 12 1 0.000134989 -0.000002487 0.000049446 13 1 0.000123840 -0.000000998 0.000043071 14 6 0.001368301 0.000002708 0.000422159 15 1 0.000135089 0.000001791 0.000049411 16 1 0.000123959 0.000000337 0.000043092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232206 RMS 0.000589901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002391741 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.00970 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.932221 -0.659295 -0.404365 2 1 0 -1.546156 -1.255970 -1.219924 3 1 0 -2.315000 -1.255536 0.411921 4 6 0 -1.928411 0.668523 -0.405803 5 1 0 -2.307755 1.268721 0.409187 6 1 0 -1.538917 1.261205 -1.222641 7 6 0 1.308159 -0.737043 -0.261991 8 6 0 1.311754 0.731036 -0.261536 9 1 0 1.847872 -1.188528 -1.100104 10 1 0 1.853971 1.180390 -1.099179 11 6 0 0.716813 1.504864 0.650525 12 1 0 0.736184 2.583895 0.611126 13 1 0 0.168861 1.118577 1.498662 14 6 0 0.709770 -1.508511 0.649813 15 1 0 0.723851 -2.587601 0.609749 16 1 0 0.164026 -1.120072 1.498390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081759 0.000000 3 H 1.080900 1.803895 0.000000 4 C 1.327824 2.124284 2.126059 0.000000 5 H 2.126062 3.099694 2.524269 1.080902 0.000000 6 H 2.124284 2.517187 3.099691 1.081759 1.803894 7 C 3.244439 3.055166 3.721595 3.531527 4.189082 8 C 3.532251 3.610312 4.189673 3.243978 3.720191 9 H 3.879851 3.396812 4.429471 4.265091 5.058188 10 H 4.266434 4.184650 5.059394 3.879328 4.427520 11 C 3.579631 4.030113 4.107143 2.968587 3.043357 12 H 4.320868 4.827669 4.908221 3.435530 3.322052 13 H 3.346175 3.996306 3.603745 2.868464 2.709820 14 C 2.968599 2.940901 3.044638 3.579637 4.108087 15 H 3.435333 3.205288 3.323875 4.320669 4.909387 16 H 2.868283 3.214408 2.710043 3.347135 3.605883 6 7 8 9 10 6 H 0.000000 7 C 3.608557 0.000000 8 C 3.054689 1.468084 0.000000 9 H 4.181691 1.094332 2.162254 0.000000 10 H 3.396095 2.162254 1.094332 2.368926 0.000000 11 C 2.942183 2.491691 1.335896 3.405635 2.111841 12 H 3.207537 3.481109 2.127418 4.288978 2.478793 13 H 3.215950 2.800219 2.134172 3.859455 3.097126 14 C 4.029145 1.335896 2.491690 2.111841 3.405636 15 H 4.826083 2.127418 3.481109 2.478795 4.288981 16 H 3.996811 2.134172 2.800218 3.097127 3.859456 11 12 13 14 15 11 C 0.000000 12 H 1.079925 0.000000 13 H 1.081113 1.804643 0.000000 14 C 3.013383 4.092675 2.813311 0.000000 15 H 4.092674 5.171511 3.851484 1.079925 0.000000 16 H 2.813314 3.851490 2.238654 1.081113 1.804641 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803285 2.6156794 1.8532656 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8281629444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000255 0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.734520024382E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001907583 -0.000002915 -0.000458737 2 1 -0.000119753 0.000004059 -0.000010245 3 1 -0.000203416 0.000003619 -0.000064113 4 6 -0.001907277 0.000012454 -0.000459424 5 1 -0.000203389 -0.000002539 -0.000064200 6 1 -0.000119744 -0.000003503 -0.000010359 7 6 0.000838586 -0.000003385 0.000134002 8 6 0.000838599 -0.000000655 0.000134188 9 1 0.000058169 -0.000000349 0.000005547 10 1 0.000058223 0.000000095 0.000005592 11 6 0.001124778 -0.000019903 0.000323788 12 1 0.000107861 -0.000002788 0.000037861 13 1 0.000100643 -0.000002862 0.000032275 14 6 0.001125586 0.000014123 0.000323692 15 1 0.000107940 0.000002229 0.000037824 16 1 0.000100776 0.000002323 0.000032309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907583 RMS 0.000501213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002825631 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.27101 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952716 -0.659214 -0.409112 2 1 0 -1.560194 -1.255983 -1.221523 3 1 0 -2.341403 -1.255410 0.404431 4 6 0 -1.948903 0.668544 -0.410557 5 1 0 -2.334151 1.268736 0.401685 6 1 0 -1.552952 1.261279 -1.224256 7 6 0 1.317390 -0.737084 -0.260498 8 6 0 1.320986 0.731033 -0.260041 9 1 0 1.855892 -1.188616 -1.099368 10 1 0 1.861999 1.180442 -1.098434 11 6 0 0.728663 1.504612 0.653824 12 1 0 0.749493 2.583667 0.615660 13 1 0 0.180905 1.118156 1.501983 14 6 0 0.721629 -1.508320 0.653111 15 1 0 0.737167 -2.587441 0.614278 16 1 0 0.176088 -1.119716 1.501717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081766 0.000000 3 H 1.080916 1.803889 0.000000 4 C 1.327764 2.124279 2.125996 0.000000 5 H 2.125999 3.099680 2.524157 1.080918 0.000000 6 H 2.124280 2.517274 3.099677 1.081766 1.803887 7 C 3.274407 3.077874 3.754671 3.559070 4.218477 8 C 3.559794 3.629583 4.219072 3.273947 3.753269 9 H 3.906688 3.418933 4.459053 4.289518 5.084112 10 H 4.290869 4.202704 5.085329 3.906174 4.457110 11 C 3.605796 4.046810 4.135846 3.000212 3.082214 12 H 4.343773 4.842809 4.933230 3.464413 3.359120 13 H 3.371003 4.010666 3.633245 2.897592 2.749333 14 C 3.000237 2.963890 3.083500 3.605810 4.136792 15 H 3.464226 3.228129 3.360943 4.343581 4.934399 16 H 2.897436 3.232534 2.749583 3.371980 3.635391 6 7 8 9 10 6 H 0.000000 7 C 3.627829 0.000000 8 C 3.077399 1.468122 0.000000 9 H 4.199738 1.094334 2.162324 0.000000 10 H 3.418224 2.162324 1.094334 2.369066 0.000000 11 C 2.965158 2.491543 1.335822 3.405554 2.111858 12 H 3.230364 3.481027 2.127372 4.289004 2.478877 13 H 3.234056 2.799974 2.134099 3.859249 3.097116 14 C 4.045850 1.335821 2.491542 2.111858 3.405554 15 H 4.841229 2.127372 3.481027 2.478878 4.289006 16 H 4.011189 2.134099 2.799974 3.097116 3.859250 11 12 13 14 15 11 C 0.000000 12 H 1.079931 0.000000 13 H 1.081093 1.804601 0.000000 14 C 3.012940 4.092254 2.812711 0.000000 15 H 4.092252 5.171123 3.850830 1.079931 0.000000 16 H 2.812713 3.850835 2.237877 1.081092 1.804598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793510 2.5685569 1.8299544 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5441323374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000287 0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.731919215513E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001626869 -0.000005861 -0.000364267 2 1 -0.000097530 0.000005490 0.000000816 3 1 -0.000179410 0.000004970 -0.000060205 4 6 -0.001626582 0.000013971 -0.000364881 5 1 -0.000179402 -0.000004032 -0.000060281 6 1 -0.000097528 -0.000005030 0.000000720 7 6 0.000757793 -0.000001387 0.000123715 8 6 0.000757885 -0.000002260 0.000123944 9 1 0.000057535 -0.000000576 0.000008015 10 1 0.000057610 0.000000321 0.000008074 11 6 0.000921135 -0.000019849 0.000241180 12 1 0.000086466 -0.000002442 0.000028147 13 1 0.000080186 -0.000003019 0.000022876 14 6 0.000921862 0.000015123 0.000241116 15 1 0.000086525 0.000001992 0.000028110 16 1 0.000080324 0.000002588 0.000022922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626869 RMS 0.000425272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003973033 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.53232 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973281 -0.659136 -0.413517 2 1 0 -1.573138 -1.255987 -1.222163 3 1 0 -2.369216 -1.255283 0.396586 4 6 0 -1.969465 0.668569 -0.414970 5 1 0 -2.361957 1.268757 0.393826 6 1 0 -1.565893 1.261339 -1.224912 7 6 0 1.327179 -0.737122 -0.258857 8 6 0 1.330777 0.731024 -0.258397 9 1 0 1.865145 -1.188720 -1.098035 10 1 0 1.871266 1.180505 -1.097090 11 6 0 0.740081 1.504338 0.656651 12 1 0 0.762086 2.583414 0.619558 13 1 0 0.192047 1.117700 1.504531 14 6 0 0.733057 -1.508106 0.655938 15 1 0 0.749768 -2.587253 0.618170 16 1 0 0.187252 -1.119320 1.504274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081782 0.000000 3 H 1.080936 1.803910 0.000000 4 C 1.327712 2.124277 2.125943 0.000000 5 H 2.125946 3.099675 2.524051 1.080938 0.000000 6 H 2.124277 2.517338 3.099673 1.081782 1.803908 7 C 3.305002 3.099842 3.789649 3.587228 4.249620 8 C 3.587953 3.648258 4.250220 3.304544 3.788250 9 H 3.934785 3.441181 4.490895 4.315128 5.112067 10 H 4.316491 4.220907 5.113298 3.934283 4.488964 11 C 3.631559 4.062059 4.165438 3.031258 3.122054 12 H 4.366189 4.856563 4.958867 3.492599 3.396899 13 H 3.394805 4.023075 3.663149 2.925464 2.789161 14 C 3.031294 2.984855 3.123344 3.631581 4.166387 15 H 3.492421 3.248844 3.398721 4.366003 4.960037 16 H 2.925337 3.248247 2.789442 3.395803 3.665307 6 7 8 9 10 6 H 0.000000 7 C 3.646502 0.000000 8 C 3.099368 1.468150 0.000000 9 H 4.217927 1.094334 2.162396 0.000000 10 H 3.440485 2.162396 1.094334 2.369233 0.000000 11 C 2.986108 2.491382 1.335758 3.405474 2.111883 12 H 3.251067 3.480934 2.127337 4.289040 2.478975 13 H 3.249745 2.799719 2.134043 3.859039 3.097120 14 C 4.061107 1.335757 2.491381 2.111883 3.405474 15 H 4.854987 2.127338 3.480934 2.478976 4.289041 16 H 4.023619 2.134043 2.799720 3.097120 3.859040 11 12 13 14 15 11 C 0.000000 12 H 1.079937 0.000000 13 H 1.081079 1.804560 0.000000 14 C 3.012453 4.091785 2.812056 0.000000 15 H 4.091784 5.170682 3.850113 1.079937 0.000000 16 H 2.812058 3.850116 2.237026 1.081079 1.804558 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792207 2.5225915 1.8068121 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2650892379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000315 0.000001 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.729710763829E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001385159 -0.000009793 -0.000284904 2 1 -0.000078422 0.000007716 0.000012759 3 1 -0.000158184 0.000007150 -0.000059401 4 6 -0.001384884 0.000016677 -0.000285453 5 1 -0.000158197 -0.000006342 -0.000059464 6 1 -0.000078433 -0.000007331 0.000012682 7 6 0.000682242 -0.000000043 0.000114299 8 6 0.000682419 -0.000003237 0.000114574 9 1 0.000056360 -0.000000561 0.000009967 10 1 0.000056455 0.000000308 0.000010044 11 6 0.000750572 -0.000015454 0.000172541 12 1 0.000069412 -0.000001853 0.000020176 13 1 0.000062503 -0.000002394 0.000014734 14 6 0.000751219 0.000011609 0.000172513 15 1 0.000069450 0.000001493 0.000020136 16 1 0.000062647 0.000002056 0.000014797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385159 RMS 0.000360549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006553582 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.79361 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.993866 -0.659063 -0.417533 2 1 0 -1.584559 -1.255982 -1.221562 3 1 0 -2.398739 -1.255157 0.388217 4 6 0 -1.990047 0.668598 -0.418993 5 1 0 -2.391473 1.268786 0.385442 6 1 0 -1.577310 1.261383 -1.224327 7 6 0 1.337525 -0.737158 -0.257060 8 6 0 1.341127 0.731010 -0.256595 9 1 0 1.875737 -1.188820 -1.096047 10 1 0 1.881879 1.180557 -1.095084 11 6 0 0.751015 1.504088 0.658949 12 1 0 0.773999 2.583180 0.622769 13 1 0 0.202083 1.117295 1.506168 14 6 0 0.744001 -1.507911 0.658236 15 1 0 0.761686 -2.587081 0.621372 16 1 0 0.197317 -1.118969 1.505924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081808 0.000000 3 H 1.080963 1.803962 0.000000 4 C 1.327667 2.124276 2.125900 0.000000 5 H 2.125902 3.099682 2.523955 1.080965 0.000000 6 H 2.124276 2.517377 3.099680 1.081808 1.803960 7 C 3.336168 3.120580 3.826797 3.615952 4.282761 8 C 3.616681 3.665916 4.283367 3.335714 3.825404 9 H 3.964197 3.463223 4.525327 4.341969 5.142346 10 H 4.343349 4.238975 5.143595 3.963712 4.523414 11 C 3.656830 4.075441 4.196150 3.061605 3.163132 12 H 4.388103 4.868626 4.985390 3.520063 3.435720 13 H 3.417348 4.032995 3.693591 2.951781 2.829401 14 C 3.061656 3.003215 3.164428 3.656861 4.197101 15 H 3.519893 3.266970 3.437538 4.387920 4.986560 16 H 2.951692 3.260834 2.829721 3.418372 3.695766 6 7 8 9 10 6 H 0.000000 7 C 3.664155 0.000000 8 C 3.120108 1.468172 0.000000 9 H 4.235975 1.094335 2.162461 0.000000 10 H 3.462546 2.162460 1.094335 2.369386 0.000000 11 C 3.004452 2.491234 1.335703 3.405402 2.111908 12 H 3.269184 3.480849 2.127310 4.289072 2.479066 13 H 3.262300 2.799499 2.134003 3.858861 3.097132 14 C 4.074496 1.335702 2.491234 2.111908 3.405402 15 H 4.867051 2.127311 3.480848 2.479067 4.289073 16 H 4.033565 2.134003 2.799500 3.097132 3.858862 11 12 13 14 15 11 C 0.000000 12 H 1.079944 0.000000 13 H 1.081071 1.804523 0.000000 14 C 3.012007 4.091355 2.811471 0.000000 15 H 4.091355 5.170276 3.849470 1.079944 0.000000 16 H 2.811472 3.849473 2.236269 1.081071 1.804521 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799247 2.4778899 1.7838743 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9917467597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000340 0.000001 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.727833804948E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 13 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001178034 -0.000015488 -0.000218381 2 1 -0.000062750 0.000011234 0.000026690 3 1 -0.000138895 0.000010661 -0.000062540 4 6 -0.001177754 0.000021323 -0.000218876 5 1 -0.000138933 -0.000009980 -0.000062587 6 1 -0.000062783 -0.000010900 0.000026632 7 6 0.000613021 0.000000598 0.000105404 8 6 0.000613292 -0.000003538 0.000105732 9 1 0.000054685 -0.000000417 0.000011641 10 1 0.000054801 0.000000166 0.000011741 11 6 0.000608089 -0.000010531 0.000115855 12 1 0.000055680 -0.000001294 0.000013789 13 1 0.000047529 -0.000001561 0.000007601 14 6 0.000608674 0.000007419 0.000115867 15 1 0.000055699 0.000001003 0.000013746 16 1 0.000047679 0.000001306 0.000007686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178034 RMS 0.000305721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011438648 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 7.05489 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014397 -0.658993 -0.421096 2 1 0 -1.593918 -1.255969 -1.219354 3 1 0 -2.430326 -1.255032 0.379091 4 6 0 -2.010575 0.668630 -0.422565 5 1 0 -2.423054 1.268826 0.376302 6 1 0 -1.586665 1.261408 -1.222134 7 6 0 1.348421 -0.737192 -0.255111 8 6 0 1.352029 0.730992 -0.254639 9 1 0 1.887767 -1.188908 -1.093345 10 1 0 1.893938 1.180590 -1.092357 11 6 0 0.761391 1.503877 0.660660 12 1 0 0.785221 2.582985 0.625253 13 1 0 0.210800 1.116973 1.506748 14 6 0 0.754387 -1.507754 0.659948 15 1 0 0.772910 -2.586943 0.623847 16 1 0 0.206069 -1.118695 1.506524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081849 0.000000 3 H 1.081000 1.804052 0.000000 4 C 1.327629 2.124277 2.125869 0.000000 5 H 2.125872 3.099705 2.523871 1.081001 0.000000 6 H 2.124278 2.517389 3.099703 1.081849 1.804051 7 C 3.367819 3.139467 3.866433 3.645165 4.318196 8 C 3.645900 3.682023 4.318810 3.367371 3.865049 9 H 3.994947 3.484610 4.562715 4.370064 5.175277 10 H 4.371468 4.256535 5.176551 3.994489 4.560830 11 C 3.681467 4.086403 4.228229 3.091086 3.205745 12 H 4.409436 4.878570 5.013055 3.546710 3.475920 13 H 3.438333 4.039739 3.724723 2.976200 2.870219 14 C 3.091151 3.018230 3.207047 3.681507 4.229183 15 H 3.546544 3.281883 3.477731 4.409254 5.014222 16 H 2.976157 3.269435 2.870587 3.439392 3.726922 6 7 8 9 10 6 H 0.000000 7 C 3.680253 0.000000 8 C 3.138998 1.468189 0.000000 9 H 4.253506 1.094338 2.162512 0.000000 10 H 3.483959 2.162512 1.094338 2.369506 0.000000 11 C 3.019449 2.491111 1.335656 3.405341 2.111930 12 H 3.284090 3.480777 2.127289 4.289098 2.479143 13 H 3.270862 2.799332 2.133980 3.858728 3.097152 14 C 4.085464 1.335655 2.491110 2.111930 3.405341 15 H 4.876991 2.127289 3.480777 2.479144 4.289099 16 H 4.040341 2.133980 2.799332 3.097152 3.858730 11 12 13 14 15 11 C 0.000000 12 H 1.079951 0.000000 13 H 1.081070 1.804490 0.000000 14 C 3.011639 4.091002 2.811005 0.000000 15 H 4.091002 5.169943 3.848957 1.079951 0.000000 16 H 2.811006 3.848959 2.235672 1.081069 1.804488 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815322 2.4345938 1.7612134 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7253976687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000363 0.000001 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.726234139755E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001001585 -0.000024116 -0.000162699 2 1 -0.000051220 0.000016813 0.000044222 3 1 -0.000120339 0.000016281 -0.000070992 4 6 -0.001001280 0.000029060 -0.000163151 5 1 -0.000120413 -0.000015736 -0.000071019 6 1 -0.000051288 -0.000016497 0.000044185 7 6 0.000550611 0.000000408 0.000097157 8 6 0.000550986 -0.000003034 0.000097554 9 1 0.000052541 -0.000000178 0.000013305 10 1 0.000052679 -0.000000071 0.000013440 11 6 0.000489606 -0.000007048 0.000069013 12 1 0.000044542 -0.000000897 0.000008764 13 1 0.000035154 -0.000000771 0.000001155 14 6 0.000490153 0.000004538 0.000069074 15 1 0.000044542 0.000000661 0.000008715 16 1 0.000035310 0.000000588 0.000001278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001585 RMS 0.000259701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020458223 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.31614 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034759 -0.658926 -0.424135 2 1 0 -1.600576 -1.255945 -1.215074 3 1 0 -2.464370 -1.254911 0.368900 4 6 0 -2.030935 0.668663 -0.425612 5 1 0 -2.457092 1.268880 0.366096 6 1 0 -1.593318 1.261411 -1.217870 7 6 0 1.359844 -0.737226 -0.253021 8 6 0 1.363462 0.730971 -0.252539 9 1 0 1.901306 -1.188982 -1.089875 10 1 0 1.907521 1.180602 -1.088853 11 6 0 0.771112 1.503708 0.661720 12 1 0 0.795699 2.582829 0.626981 13 1 0 0.217973 1.116732 1.506118 14 6 0 0.764120 -1.507635 0.661010 15 1 0 0.783385 -2.586840 0.625563 16 1 0 0.213290 -1.118495 1.505922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081911 0.000000 3 H 1.081050 1.804194 0.000000 4 C 1.327596 2.124283 2.125854 0.000000 5 H 2.125856 3.099751 2.523803 1.081051 0.000000 6 H 2.124283 2.517368 3.099750 1.081911 1.804193 7 C 3.399815 3.155741 3.908887 3.674737 4.356233 8 C 3.675482 3.695921 4.356858 3.399377 3.907517 9 H 4.027006 3.504758 4.603422 4.399387 5.211196 10 H 4.400828 4.273106 5.212504 4.026587 4.601578 11 C 3.705264 4.094258 4.261932 3.119464 3.250206 12 H 4.430047 4.885845 5.042112 3.572371 3.517836 13 H 3.457404 4.042475 3.756716 2.998321 2.911832 14 C 3.119547 3.028998 3.251514 3.705314 4.262888 15 H 3.572206 3.292794 3.519633 4.429861 5.043272 16 H 2.998341 3.273045 2.912265 3.458511 3.758949 6 7 8 9 10 6 H 0.000000 7 C 3.694137 0.000000 8 C 3.155278 1.468202 0.000000 9 H 4.270035 1.094344 2.162552 0.000000 10 H 3.504147 2.162552 1.094344 2.369593 0.000000 11 C 3.030197 2.491012 1.335616 3.405291 2.111949 12 H 3.295000 3.480723 2.127273 4.289117 2.479209 13 H 3.274418 2.799215 2.133971 3.858641 3.097181 14 C 4.093326 1.335616 2.491012 2.111949 3.405291 15 H 4.884260 2.127273 3.480722 2.479210 4.289118 16 H 4.043121 2.133971 2.799215 3.097181 3.858643 11 12 13 14 15 11 C 0.000000 12 H 1.079960 0.000000 13 H 1.081074 1.804463 0.000000 14 C 3.011351 4.090727 2.810656 0.000000 15 H 4.090727 5.169684 3.848574 1.079960 0.000000 16 H 2.810657 3.848575 2.235232 1.081074 1.804461 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9841753 2.3929006 1.7389432 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4679860270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000384 0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.724863052090E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000852424 -0.000037383 -0.000116130 2 1 -0.000045115 0.000025584 0.000067573 3 1 -0.000100781 0.000025143 -0.000086765 4 6 -0.000852069 0.000041577 -0.000116554 5 1 -0.000100908 -0.000024754 -0.000086766 6 1 -0.000045235 -0.000025242 0.000067564 7 6 0.000495065 -0.000000761 0.000089987 8 6 0.000495565 -0.000001572 0.000090476 9 1 0.000049953 0.000000176 0.000015251 10 1 0.000050106 -0.000000428 0.000015434 11 6 0.000391828 -0.000005717 0.000029942 12 1 0.000035492 -0.000000700 0.000004845 13 1 0.000025258 -0.000000059 -0.000004944 14 6 0.000392370 0.000003690 0.000030069 15 1 0.000035480 0.000000506 0.000004789 16 1 0.000025414 -0.000000059 -0.000004770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852424 RMS 0.000221719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036620108 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.57736 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054793 -0.658862 -0.426570 2 1 0 -1.603823 -1.255910 -1.208164 3 1 0 -2.501229 -1.254793 0.357255 4 6 0 -2.050965 0.668699 -0.428055 5 1 0 -2.493945 1.268948 0.354436 6 1 0 -1.596561 1.261386 -1.210975 7 6 0 1.371743 -0.737259 -0.250811 8 6 0 1.375376 0.730948 -0.250316 9 1 0 1.916377 -1.189047 -1.085597 10 1 0 1.922655 1.180596 -1.084528 11 6 0 0.780063 1.503574 0.662063 12 1 0 0.805348 2.582707 0.627923 13 1 0 0.223387 1.116559 1.504132 14 6 0 0.773086 -1.507546 0.661358 15 1 0 0.793026 -2.586767 0.626489 16 1 0 0.218768 -1.118352 1.503976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082002 0.000000 3 H 1.081120 1.804404 0.000000 4 C 1.327567 2.124293 2.125857 0.000000 5 H 2.125859 3.099829 2.523753 1.081121 0.000000 6 H 2.124294 2.517308 3.099827 1.082001 1.804402 7 C 3.431936 3.168520 3.954428 3.704466 4.397128 8 C 3.705226 3.706846 4.397769 3.431513 3.953077 9 H 4.060247 3.522968 4.647730 4.429829 5.250370 10 H 4.431322 4.288111 5.251724 4.059884 4.645943 11 C 3.727957 4.098221 4.297485 3.146442 3.296789 12 H 4.449734 4.889816 5.072782 3.596810 3.561754 13 H 3.474167 4.040279 3.789745 3.017714 2.954474 14 C 3.146546 3.034490 3.298105 3.728019 4.298443 15 H 3.596641 3.298791 3.563532 4.449540 5.073927 16 H 3.017817 3.270545 2.954990 3.475339 3.792026 6 7 8 9 10 6 H 0.000000 7 C 3.705041 0.000000 8 C 3.168066 1.468211 0.000000 9 H 4.284983 1.094353 2.162581 0.000000 10 H 3.522413 2.162581 1.094353 2.369652 0.000000 11 C 3.035666 2.490935 1.335584 3.405251 2.111968 12 H 3.301000 3.480682 2.127263 4.289134 2.479269 13 H 3.271848 2.799140 2.133978 3.858592 3.097220 14 C 4.097297 1.335584 2.490935 2.111968 3.405251 15 H 4.888219 2.127263 3.480682 2.479270 4.289134 16 H 4.040982 2.133978 2.799141 3.097219 3.858594 11 12 13 14 15 11 C 0.000000 12 H 1.079969 0.000000 13 H 1.081087 1.804442 0.000000 14 C 3.011129 4.090517 2.810403 0.000000 15 H 4.090517 5.169489 3.848295 1.079969 0.000000 16 H 2.810403 3.848296 2.234916 1.081086 1.804439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880217 2.3530789 1.7172218 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2221407102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000401 0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.723676218643E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000727656 -0.000057452 -0.000077231 2 1 -0.000046428 0.000038994 0.000099390 3 1 -0.000077825 0.000038694 -0.000112328 4 6 -0.000727208 0.000061022 -0.000077645 5 1 -0.000078032 -0.000038505 -0.000112293 6 1 -0.000046628 -0.000038564 0.000099417 7 6 0.000446228 -0.000003077 0.000084409 8 6 0.000446865 0.000001023 0.000085014 9 1 0.000046916 0.000000687 0.000017725 10 1 0.000047078 -0.000000947 0.000017987 11 6 0.000312110 -0.000006623 -0.000003198 12 1 0.000028169 -0.000000692 0.000001786 13 1 0.000017721 0.000000638 -0.000011012 14 6 0.000312673 0.000004969 -0.000002984 15 1 0.000028143 0.000000531 0.000001720 16 1 0.000017874 -0.000000698 -0.000010757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727656 RMS 0.000191526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064338590 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 7.83855 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074286 -0.658802 -0.428325 2 1 0 -1.602999 -1.255861 -1.198008 3 1 0 -2.541122 -1.254680 0.343699 4 6 0 -2.070456 0.668734 -0.429817 5 1 0 -2.533834 1.269033 0.340865 6 1 0 -1.595731 1.261332 -1.200834 7 6 0 1.384017 -0.737292 -0.248506 8 6 0 1.387671 0.730922 -0.247994 9 1 0 1.932911 -1.189105 -1.080499 10 1 0 1.939277 1.180576 -1.079362 11 6 0 0.788123 1.503468 0.661639 12 1 0 0.814071 2.582612 0.628055 13 1 0 0.226867 1.116436 1.500680 14 6 0 0.781162 -1.507481 0.660940 15 1 0 0.801735 -2.586717 0.626601 16 1 0 0.222334 -1.118250 1.500583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082129 0.000000 3 H 1.081215 1.804699 0.000000 4 C 1.327543 2.124311 2.125882 0.000000 5 H 2.125884 3.099947 2.523724 1.081216 0.000000 6 H 2.124312 2.517204 3.099945 1.082129 1.804698 7 C 3.463864 3.176905 4.003138 3.734054 4.440974 8 C 3.734836 3.714019 4.441636 3.463462 4.001815 9 H 4.094409 3.538492 4.695702 4.461155 5.292875 10 H 4.462719 4.300933 5.294295 4.094124 4.693996 11 C 3.749243 4.097517 4.335013 3.171676 3.345632 12 H 4.468256 4.889847 5.105192 3.619740 3.607830 13 H 3.488243 4.032260 3.823946 3.033966 2.998320 14 C 3.171804 3.033682 3.346958 3.749318 4.335975 15 H 3.619560 3.298957 3.609578 4.468049 5.106316 16 H 3.034179 3.260854 2.998947 3.489504 3.826294 6 7 8 9 10 6 H 0.000000 7 C 3.712185 0.000000 8 C 3.176465 1.468218 0.000000 9 H 4.297725 1.094364 2.162604 0.000000 10 H 3.538017 2.162604 1.094364 2.369690 0.000000 11 C 3.034831 2.490875 1.335559 3.405222 2.111990 12 H 3.301176 3.480655 2.127260 4.289150 2.479328 13 H 3.262060 2.799100 2.133998 3.858574 3.097270 14 C 4.096602 1.335558 2.490875 2.111989 3.405222 15 H 4.888235 2.127260 3.480655 2.479328 4.289150 16 H 4.033041 2.133998 2.799101 3.097269 3.858576 11 12 13 14 15 11 C 0.000000 12 H 1.079978 0.000000 13 H 1.081107 1.804426 0.000000 14 C 3.010957 4.090357 2.810222 0.000000 15 H 4.090358 5.169344 3.848094 1.079978 0.000000 16 H 2.810222 3.848095 2.234690 1.081106 1.804424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932370 2.3154608 1.6962485 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9910574823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000415 0.000001 -0.000046 Rot= 1.000000 0.000001 0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.722632957672E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624773 -0.000086410 -0.000044851 2 1 -0.000057682 0.000058448 0.000141869 3 1 -0.000048598 0.000058324 -0.000149740 4 6 -0.000624183 0.000089468 -0.000045278 5 1 -0.000048916 -0.000058399 -0.000149659 6 1 -0.000057996 -0.000057847 0.000141949 7 6 0.000403830 -0.000006557 0.000080747 8 6 0.000404632 0.000004784 0.000081521 9 1 0.000043459 0.000001374 0.000020856 10 1 0.000043618 -0.000001655 0.000021240 11 6 0.000248258 -0.000009556 -0.000031805 12 1 0.000022295 -0.000000844 -0.000000615 13 1 0.000012393 0.000001386 -0.000017225 14 6 0.000248876 0.000008165 -0.000031467 15 1 0.000022257 0.000000705 -0.000000697 16 1 0.000012530 -0.000001387 -0.000016845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624773 RMS 0.000169677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106003731 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.09969 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.093001 -0.658746 -0.429352 2 1 0 -1.597675 -1.255795 -1.184037 3 1 0 -2.583982 -1.254572 0.327763 4 6 0 -2.089167 0.668770 -0.430851 5 1 0 -2.576689 1.269132 0.324915 6 1 0 -1.590403 1.261243 -1.186876 7 6 0 1.396511 -0.737325 -0.246143 8 6 0 1.400196 0.730894 -0.245606 9 1 0 1.950710 -1.189159 -1.074619 10 1 0 1.957199 1.180545 -1.073389 11 6 0 0.795192 1.503384 0.660427 12 1 0 0.821787 2.582539 0.627381 13 1 0 0.228339 1.116351 1.495734 14 6 0 0.788253 -1.507433 0.659739 15 1 0 0.809426 -2.586683 0.625901 16 1 0 0.223924 -1.118174 1.495718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082296 0.000000 3 H 1.081339 1.805087 0.000000 4 C 1.327522 2.124336 2.125930 0.000000 5 H 2.125932 3.100107 2.523716 1.081340 0.000000 6 H 2.124337 2.517051 3.100106 1.082296 1.805086 7 C 3.495201 3.180190 4.054779 3.763133 4.487571 8 C 3.763946 3.716829 4.488263 3.494830 4.053493 9 H 4.129080 3.550697 4.747039 4.492989 5.338467 10 H 4.494652 4.311048 5.339976 4.128905 4.745445 11 C 3.768830 4.091568 4.374449 3.194839 3.396619 12 H 4.485376 4.885472 5.139304 3.640882 3.655976 13 H 3.499363 4.017783 3.859350 3.046785 3.043410 14 C 3.194998 3.025803 3.397957 3.768925 4.375415 15 H 3.640684 3.292609 3.657680 4.485147 5.140396 16 H 3.047148 3.243185 3.044184 3.500747 3.861793 6 7 8 9 10 6 H 0.000000 7 C 3.714957 0.000000 8 C 3.179771 1.468224 0.000000 9 H 4.307732 1.094377 2.162621 0.000000 10 H 3.550335 2.162622 1.094378 2.369713 0.000000 11 C 3.026917 2.490829 1.335540 3.405201 2.112014 12 H 3.294847 3.480639 2.127264 4.289170 2.479389 13 H 3.244259 2.799085 2.134031 3.858581 3.097333 14 C 4.090667 1.335539 2.490829 2.112013 3.405201 15 H 4.883838 2.127264 3.480639 2.479388 4.289169 16 H 4.018672 2.134031 2.799086 3.097331 3.858583 11 12 13 14 15 11 C 0.000000 12 H 1.079988 0.000000 13 H 1.081136 1.804417 0.000000 14 C 3.010825 4.090237 2.810094 0.000000 15 H 4.090237 5.169236 3.847951 1.079988 0.000000 16 H 2.810094 3.847951 2.234530 1.081134 1.804414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999400 2.2803848 1.6762379 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7780340104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000422 0.000001 -0.000045 Rot= 1.000000 0.000001 0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.721696193648E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541488 -0.000124946 -0.000018143 2 1 -0.000081022 0.000084407 0.000194924 3 1 -0.000010640 0.000084481 -0.000198819 4 6 -0.000540696 0.000127596 -0.000018605 5 1 -0.000011109 -0.000084898 -0.000198676 6 1 -0.000081489 -0.000083541 0.000195070 7 6 0.000367560 -0.000010972 0.000078957 8 6 0.000368569 0.000009497 0.000079970 9 1 0.000039699 0.000002204 0.000024522 10 1 0.000039842 -0.000002524 0.000025090 11 6 0.000198331 -0.000014030 -0.000056635 12 1 0.000017664 -0.000001108 -0.000002500 13 1 0.000009010 0.000002192 -0.000023498 14 6 0.000199040 0.000012789 -0.000056123 15 1 0.000017612 0.000000983 -0.000002606 16 1 0.000009117 -0.000002129 -0.000022929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541488 RMS 0.000157508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169445041 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.36081 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110733 -0.658694 -0.429655 2 1 0 -1.587888 -1.255712 -1.165864 3 1 0 -2.629349 -1.254472 0.309054 4 6 0 -2.106897 0.668804 -0.431160 5 1 0 -2.622053 1.269245 0.306194 6 1 0 -1.580613 1.261120 -1.168715 7 6 0 1.409039 -0.737358 -0.243759 8 6 0 1.412768 0.730866 -0.243188 9 1 0 1.969448 -1.189210 -1.068056 10 1 0 1.976110 1.180505 -1.066698 11 6 0 0.801237 1.503319 0.658463 12 1 0 0.828471 2.582484 0.625951 13 1 0 0.227893 1.116296 1.489379 14 6 0 0.794326 -1.507397 0.657792 15 1 0 0.816075 -2.586661 0.624436 16 1 0 0.223639 -1.118119 1.489479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082497 0.000000 3 H 1.081483 1.805554 0.000000 4 C 1.327504 2.124363 2.125997 0.000000 5 H 2.125999 3.100300 2.523729 1.081484 0.000000 6 H 2.124364 2.516844 3.100299 1.082497 1.805553 7 C 3.525555 3.178135 4.108721 3.791334 4.536364 8 C 3.792190 3.715072 4.537097 3.525227 4.107487 9 H 4.163758 3.559302 4.801002 4.524869 5.386506 10 H 4.526672 4.318225 5.388140 4.163735 4.799563 11 C 3.786537 4.080237 4.415474 3.215733 3.449318 12 H 4.500940 4.876591 5.174860 3.660061 3.705800 13 H 3.507485 3.996723 3.895836 3.056136 3.089580 14 C 3.215930 3.010650 3.450673 3.786656 4.416447 15 H 3.659832 3.279579 3.707444 4.500678 5.175907 16 H 3.056704 3.217361 3.090556 3.509038 3.898414 6 7 8 9 10 6 H 0.000000 7 C 3.713149 0.000000 8 C 3.177750 1.468229 0.000000 9 H 4.314763 1.094392 2.162635 0.000000 10 H 3.559098 2.162636 1.094393 2.369724 0.000000 11 C 3.011718 2.490795 1.335525 3.405186 2.112040 12 H 3.281846 3.480633 2.127274 4.289191 2.479451 13 H 3.218249 2.799090 2.134075 3.858607 3.097404 14 C 4.079357 1.335525 2.490795 2.112039 3.405186 15 H 4.874928 2.127274 3.480633 2.479450 4.289191 16 H 3.997762 2.134073 2.799091 3.097401 3.858610 11 12 13 14 15 11 C 0.000000 12 H 1.079999 0.000000 13 H 1.081171 1.804414 0.000000 14 C 3.010724 4.090148 2.810009 0.000000 15 H 4.090148 5.169161 3.847854 1.079999 0.000000 16 H 2.810008 3.847852 2.234419 1.081169 1.804410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0081544 2.2480811 1.6573631 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5855583697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000422 0.000001 -0.000041 Rot= 1.000000 0.000001 0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.720833428475E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000475559 -0.000170747 0.000003434 2 1 -0.000116579 0.000115302 0.000254216 3 1 0.000036493 0.000115590 -0.000255171 4 6 -0.000474522 0.000173077 0.000002918 5 1 0.000035846 -0.000116419 -0.000254954 6 1 -0.000117227 -0.000114087 0.000254439 7 6 0.000337061 -0.000015716 0.000078512 8 6 0.000338320 0.000014579 0.000079868 9 1 0.000035877 0.000003069 0.000028275 10 1 0.000035975 -0.000003455 0.000029107 11 6 0.000160475 -0.000019212 -0.000077683 12 1 0.000014082 -0.000001421 -0.000003975 13 1 0.000007191 0.000002997 -0.000029392 14 6 0.000161312 0.000018002 -0.000076930 15 1 0.000014022 0.000001295 -0.000004114 16 1 0.000007233 -0.000002855 -0.000028550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475559 RMS 0.000155797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248167865 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.62195 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127391 -0.658645 -0.429306 2 1 0 -1.574254 -1.255607 -1.143416 3 1 0 -2.676417 -1.254381 0.287349 4 6 0 -2.123553 0.668837 -0.430816 5 1 0 -2.669118 1.269367 0.284480 6 1 0 -1.566976 1.260966 -1.146275 7 6 0 1.421426 -0.737390 -0.241387 8 6 0 1.425214 0.730839 -0.240771 9 1 0 1.988728 -1.189258 -1.060967 10 1 0 1.995621 1.180459 -1.059434 11 6 0 0.806325 1.503269 0.655848 12 1 0 0.834194 2.582446 0.623867 13 1 0 0.225807 1.116268 1.481831 14 6 0 0.799451 -1.507373 0.655202 15 1 0 0.821747 -2.586651 0.622309 16 1 0 0.221768 -1.118082 1.482091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082718 0.000000 3 H 1.081631 1.806060 0.000000 4 C 1.327488 2.124385 2.126073 0.000000 5 H 2.126074 3.100502 2.523760 1.081632 0.000000 6 H 2.124386 2.516586 3.100501 1.082718 1.806059 7 C 3.554661 3.171168 4.164032 3.818408 4.586520 8 C 3.819320 3.709116 4.587307 3.554393 4.162866 9 H 4.197973 3.564553 4.856519 4.556365 5.436046 10 H 4.558354 4.322670 5.437850 4.198156 4.855286 11 C 3.802383 4.063977 4.457569 3.234394 3.503046 12 H 4.514956 4.863596 5.211418 3.677299 3.756668 13 H 3.512877 3.969627 3.933151 3.062337 3.136508 14 C 3.234641 2.988794 3.504424 3.802536 4.458553 15 H 3.677025 3.260412 3.758231 4.514650 5.212404 16 H 3.063179 3.184006 3.137749 3.514658 3.935913 6 7 8 9 10 6 H 0.000000 7 C 3.707128 0.000000 8 C 3.170831 1.468234 0.000000 9 H 4.319016 1.094408 2.162647 0.000000 10 H 3.564564 2.162648 1.094409 2.369727 0.000000 11 C 2.989802 2.490770 1.335514 3.405177 2.112066 12 H 3.262718 3.480635 2.127287 4.289215 2.479512 13 H 3.184643 2.799113 2.134125 3.858648 3.097481 14 C 4.063126 1.335513 2.490770 2.112063 3.405177 15 H 4.861898 2.127287 3.480635 2.479510 4.289214 16 H 3.970866 2.134123 2.799114 3.097476 3.858651 11 12 13 14 15 11 C 0.000000 12 H 1.080010 0.000000 13 H 1.081211 1.804415 0.000000 14 C 3.010649 4.090086 2.809960 0.000000 15 H 4.090087 5.169112 3.847796 1.080010 0.000000 16 H 2.809958 3.847794 2.234354 1.081208 1.804410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0177787 2.2185417 1.6396848 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4142387819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000416 0.000001 -0.000038 Rot= 1.000000 0.000001 0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.720018577026E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424713 -0.000218218 0.000020148 2 1 -0.000161278 0.000147326 0.000311255 3 1 0.000090091 0.000147882 -0.000310307 4 6 -0.000423416 0.000220305 0.000019566 5 1 0.000089257 -0.000149152 -0.000310010 6 1 -0.000162115 -0.000145715 0.000311557 7 6 0.000311813 -0.000019983 0.000078557 8 6 0.000313362 0.000019222 0.000080357 9 1 0.000032305 0.000003819 0.000031475 10 1 0.000032342 -0.000004295 0.000032650 11 6 0.000132894 -0.000024049 -0.000094340 12 1 0.000011422 -0.000001702 -0.000005082 13 1 0.000006417 0.000003685 -0.000034241 14 6 0.000133892 0.000022763 -0.000093270 15 1 0.000011352 0.000001566 -0.000005265 16 1 0.000006375 -0.000003452 -0.000033051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424713 RMS 0.000162554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333014613 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 8.88312 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.143050 -0.658600 -0.428437 2 1 0 -1.557906 -1.255483 -1.116974 3 1 0 -2.724205 -1.254300 0.262656 4 6 0 -2.139211 0.668867 -0.429951 5 1 0 -2.716904 1.269495 0.259780 6 1 0 -1.550625 1.260787 -1.119839 7 6 0 1.433563 -0.737423 -0.239046 8 6 0 1.437428 0.730812 -0.238370 9 1 0 2.008174 -1.189304 -1.053531 10 1 0 2.015372 1.180408 -1.051763 11 6 0 0.810631 1.503233 0.652732 12 1 0 0.839128 2.582422 0.621278 13 1 0 0.222513 1.116266 1.473392 14 6 0 0.803806 -1.507358 0.652120 15 1 0 0.826614 -2.586652 0.619664 16 1 0 0.218757 -1.118063 1.473867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082934 0.000000 3 H 1.081763 1.806554 0.000000 4 C 1.327473 2.124392 2.126146 0.000000 5 H 2.126147 3.100684 2.523807 1.081763 0.000000 6 H 2.124393 2.516281 3.100684 1.082934 1.806552 7 C 3.582490 3.160384 4.219704 3.844321 4.637124 8 C 3.845310 3.699910 4.637983 3.582301 4.218627 9 H 4.231435 3.567258 4.912432 4.587205 5.486059 10 H 4.589440 4.325059 5.488087 4.231889 4.911469 11 C 3.816632 4.043803 4.500135 3.251144 3.557043 12 H 4.527638 4.847350 5.248465 3.692868 3.807863 13 H 3.516104 3.937649 3.970971 3.066043 3.183788 14 C 3.251454 2.961557 3.558453 3.816829 4.501138 15 H 3.692533 3.236334 3.809322 4.527274 5.249372 16 H 3.067246 3.144498 3.185376 3.518189 3.973984 6 7 8 9 10 6 H 0.000000 7 C 3.697839 0.000000 8 C 3.160114 1.468240 0.000000 9 H 4.321156 1.094422 2.162656 0.000000 10 H 3.567553 2.162658 1.094425 2.369724 0.000000 11 C 2.962486 2.490753 1.335504 3.405172 2.112089 12 H 3.238692 3.480643 2.127303 4.289238 2.479568 13 H 3.144798 2.799151 2.134180 3.858702 3.097559 14 C 4.042995 1.335503 2.490753 2.112085 3.405172 15 H 4.845608 2.127303 3.480643 2.479565 4.289237 16 H 3.939156 2.134176 2.799152 3.097552 3.858705 11 12 13 14 15 11 C 0.000000 12 H 1.080023 0.000000 13 H 1.081254 1.804419 0.000000 14 C 3.010598 4.090048 2.809945 0.000000 15 H 4.090050 5.169089 3.847777 1.080023 0.000000 16 H 2.809941 3.847773 2.234332 1.081249 1.804413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0285946 2.1914541 1.6231082 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2621646237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000406 0.000001 -0.000035 Rot= 1.000000 0.000001 0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.719233945055E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386685 -0.000260307 0.000032031 2 1 -0.000209289 0.000175661 0.000356375 3 1 0.000144751 0.000176606 -0.000354579 4 6 -0.000385165 0.000262215 0.000031383 5 1 0.000143750 -0.000178301 -0.000354213 6 1 -0.000210294 -0.000173662 0.000356742 7 6 0.000290982 -0.000023083 0.000078264 8 6 0.000292878 0.000022746 0.000080632 9 1 0.000029200 0.000004327 0.000033550 10 1 0.000029157 -0.000004920 0.000035158 11 6 0.000114030 -0.000027685 -0.000105790 12 1 0.000009560 -0.000001895 -0.000005836 13 1 0.000006284 0.000004161 -0.000037472 14 6 0.000115226 0.000026217 -0.000104324 15 1 0.000009478 0.000001742 -0.000006073 16 1 0.000006136 -0.000003823 -0.000035850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386685 RMS 0.000173001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420106415 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142660 -0.658601 -0.428373 2 1 0 -1.556555 -1.255463 -1.114913 3 1 0 -2.724778 -1.254291 0.260708 4 6 0 -2.138820 0.668867 -0.429887 5 1 0 -2.717477 1.269486 0.257832 6 1 0 -1.549275 1.260764 -1.117777 7 6 0 1.433198 -0.737423 -0.239170 8 6 0 1.437061 0.730813 -0.238495 9 1 0 2.007506 -1.189305 -1.053821 10 1 0 2.014695 1.180412 -1.052056 11 6 0 0.810582 1.503231 0.652785 12 1 0 0.839049 2.582420 0.621318 13 1 0 0.222800 1.116263 1.473635 14 6 0 0.803755 -1.507355 0.652172 15 1 0 0.826537 -2.586650 0.619705 16 1 0 0.219035 -1.118062 1.474106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082173 0.000000 3 H 1.080991 1.804738 0.000000 4 C 1.327475 2.123992 2.125748 0.000000 5 H 2.125750 3.099602 2.523789 1.080992 0.000000 6 H 2.123993 2.516239 3.099602 1.082173 1.804737 7 C 3.581727 3.158150 4.219692 3.843610 4.637111 8 C 3.844596 3.697990 4.637968 3.581535 4.218613 9 H 4.230449 3.565198 4.911896 4.586297 5.485576 10 H 4.588523 4.323339 5.487598 4.230894 4.910926 11 C 3.816288 4.042089 4.500714 3.250741 3.557784 12 H 4.527324 4.845902 5.248929 3.692482 3.808517 13 H 3.516131 3.935958 3.972271 3.066074 3.185417 14 C 3.251050 2.959240 3.559190 3.816484 4.501714 15 H 3.692150 3.234205 3.809974 4.526962 5.249836 16 H 3.067268 3.142390 3.186994 3.518208 3.975275 6 7 8 9 10 6 H 0.000000 7 C 3.695922 0.000000 8 C 3.157876 1.468241 0.000000 9 H 4.319446 1.094387 2.162641 0.000000 10 H 3.565481 2.162640 1.094387 2.369729 0.000000 11 C 2.960169 2.490735 1.335472 3.405125 2.112009 12 H 3.236559 3.480634 2.127286 4.289207 2.479506 13 H 3.142697 2.799092 2.134102 3.858607 3.097438 14 C 4.041281 1.335472 2.490735 2.112009 3.405123 15 H 4.844164 2.127286 3.480634 2.479506 4.289203 16 H 3.937460 2.134102 2.799094 3.097437 3.858610 11 12 13 14 15 11 C 0.000000 12 H 1.080024 0.000000 13 H 1.081215 1.804391 0.000000 14 C 3.010594 4.090044 2.809926 0.000000 15 H 4.090046 5.169086 3.847760 1.080024 0.000000 16 H 2.809923 3.847757 2.234328 1.081213 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288007 2.1922307 1.6235036 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2734709026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.719219098251E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389127 0.000000634 0.000027769 2 1 0.000037615 0.000000712 0.000063631 3 1 -0.000103263 0.000000578 -0.000059031 4 6 -0.000389092 0.000001272 0.000027687 5 1 -0.000103262 -0.000000140 -0.000059045 6 1 0.000037615 -0.000000828 0.000063621 7 6 0.000305422 -0.000000875 0.000058665 8 6 0.000307658 -0.000000628 0.000060417 9 1 0.000041383 -0.000000083 0.000016087 10 1 0.000042119 -0.000000125 0.000016665 11 6 0.000103207 -0.000000785 -0.000084245 12 1 0.000009979 -0.000000037 -0.000005968 13 1 -0.000007675 0.000000039 -0.000018726 14 6 0.000104598 0.000000279 -0.000083225 15 1 0.000009816 -0.000000011 -0.000006103 16 1 -0.000006993 -0.000000003 -0.000018199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389127 RMS 0.000109858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007626170 Magnitude of analytic gradient = 0.0007611204 Magnitude of difference = 0.0000048457 Angle between gradients (degrees)= 0.3466 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692940738 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.14434 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.157965 -0.658556 -0.427207 2 1 0 -1.540346 -1.255342 -1.087142 3 1 0 -2.771729 -1.254229 0.235246 4 6 0 -2.154126 0.668897 -0.428724 5 1 0 -2.764428 1.269625 0.232363 6 1 0 -1.533066 1.260592 -1.090012 7 6 0 1.445430 -0.737455 -0.236752 8 6 0 1.449396 0.730785 -0.235997 9 1 0 2.027493 -1.189348 -1.045941 10 1 0 2.035090 1.180356 -1.043863 11 6 0 0.814429 1.503209 0.649286 12 1 0 0.843540 2.582410 0.618347 13 1 0 0.218545 1.116288 1.464405 14 6 0 0.807667 -1.507352 0.648721 15 1 0 0.830938 -2.586663 0.616660 16 1 0 0.215157 -1.118066 1.465164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083107 0.000000 3 H 1.081840 1.806935 0.000000 4 C 1.327459 2.124366 2.126195 0.000000 5 H 2.126196 3.100794 2.523866 1.081840 0.000000 6 H 2.124368 2.515946 3.100794 1.083107 1.806933 7 C 3.609288 3.147416 4.274841 3.869300 4.687359 8 C 3.870386 3.688863 4.688310 3.609203 4.273877 9 H 4.264110 3.568688 4.967714 4.617355 5.535622 10 H 4.619911 4.326458 5.537945 4.264917 4.967101 11 C 3.829777 4.021163 4.542623 3.266573 3.610623 12 H 4.539392 4.829073 5.285521 3.707275 3.858733 13 H 3.517964 3.902399 4.008980 3.068170 3.231032 14 C 3.266964 2.930852 3.612078 3.830034 4.543656 15 H 3.706858 3.209103 3.860060 4.538954 5.286330 16 H 3.069842 3.100790 3.233068 3.520447 4.012330 6 7 8 9 10 6 H 0.000000 7 C 3.686691 0.000000 8 C 3.147240 1.468246 0.000000 9 H 4.322237 1.094437 2.162665 0.000000 10 H 3.569357 2.162667 1.094440 2.369717 0.000000 11 C 2.931681 2.490743 1.335495 3.405170 2.112109 12 H 3.211534 3.480657 2.127318 4.289261 2.479615 13 H 3.100648 2.799204 2.134238 3.858768 3.097636 14 C 4.020416 1.335494 2.490743 2.112104 3.405170 15 H 4.827278 2.127318 3.480657 2.479612 4.289260 16 H 3.904257 2.134233 2.799204 3.097626 3.858771 11 12 13 14 15 11 C 0.000000 12 H 1.080037 0.000000 13 H 1.081297 1.804425 0.000000 14 C 3.010569 4.090033 2.809963 0.000000 15 H 4.090035 5.169089 3.847796 1.080037 0.000000 16 H 2.809958 3.847790 2.234356 1.081291 1.804417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0402930 2.1662141 1.6073806 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1249645004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000408 0.000001 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.718470637790E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.73D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000359189 -0.000284515 0.000038902 2 1 -0.000246603 0.000191689 0.000374716 3 1 0.000186991 0.000193200 -0.000372995 4 6 -0.000357579 0.000286293 0.000038209 5 1 0.000185900 -0.000195198 -0.000372600 6 1 -0.000247698 -0.000189407 0.000375094 7 6 0.000273151 -0.000024997 0.000077323 8 6 0.000275460 0.000025155 0.000080410 9 1 0.000026438 0.000004586 0.000034398 10 1 0.000026295 -0.000005327 0.000036539 11 6 0.000102786 -0.000030068 -0.000111642 12 1 0.000008399 -0.000002011 -0.000006224 13 1 0.000006707 0.000004435 -0.000039030 14 6 0.000104214 0.000028308 -0.000109690 15 1 0.000008303 0.000001830 -0.000006531 16 1 0.000006426 -0.000003973 -0.000036880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375094 RMS 0.000179152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462225402 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.157511 -0.658557 -0.427135 2 1 0 -1.538953 -1.255320 -1.084845 3 1 0 -2.772222 -1.254219 0.233071 4 6 0 -2.153672 0.668897 -0.428652 5 1 0 -2.764921 1.269613 0.230188 6 1 0 -1.531673 1.260568 -1.087716 7 6 0 1.444991 -0.737455 -0.236909 8 6 0 1.448954 0.730787 -0.236156 9 1 0 2.026680 -1.189349 -1.046316 10 1 0 2.034261 1.180360 -1.044245 11 6 0 0.814386 1.503207 0.649363 12 1 0 0.843463 2.582409 0.618407 13 1 0 0.218917 1.116284 1.464730 14 6 0 0.807621 -1.507350 0.648796 15 1 0 0.830865 -2.586661 0.616722 16 1 0 0.215514 -1.118064 1.465481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082276 0.000000 3 H 1.080997 1.804953 0.000000 4 C 1.327460 2.123929 2.125760 0.000000 5 H 2.125761 3.099611 2.523844 1.080997 0.000000 6 H 2.123931 2.515900 3.099612 1.082276 1.804952 7 C 3.608384 3.145012 4.274671 3.868458 4.687201 8 C 3.869540 3.686798 4.688150 3.608295 4.273704 9 H 4.262931 3.566451 4.966941 4.616267 5.534925 10 H 4.618810 4.324586 5.537237 4.263723 4.966316 11 C 3.829392 4.019347 4.543176 3.266122 3.611331 12 H 4.539039 4.827540 5.285960 3.706842 3.859350 13 H 3.518043 3.900634 4.010384 3.068261 3.232784 14 C 3.266510 2.928386 3.612780 3.829647 4.544206 15 H 3.706429 3.206842 3.860677 4.538603 5.286769 16 H 3.069918 3.098574 3.234802 3.520513 4.013719 6 7 8 9 10 6 H 0.000000 7 C 3.684630 0.000000 8 C 3.144830 1.468248 0.000000 9 H 4.320380 1.094399 2.162649 0.000000 10 H 3.567101 2.162648 1.094399 2.369722 0.000000 11 C 2.929216 2.490724 1.335459 3.405120 2.112022 12 H 3.209267 3.480647 2.127299 4.289227 2.479547 13 H 3.098445 2.799140 2.134153 3.858666 3.097505 14 C 4.018600 1.335460 2.490724 2.112021 3.405117 15 H 4.825750 2.127299 3.480646 2.479547 4.289222 16 H 3.902483 2.134153 2.799142 3.097504 3.858669 11 12 13 14 15 11 C 0.000000 12 H 1.080038 0.000000 13 H 1.081256 1.804395 0.000000 14 C 3.010564 4.090029 2.809942 0.000000 15 H 4.090031 5.169086 3.847779 1.080038 0.000000 16 H 2.809939 3.847773 2.234352 1.081253 1.804390 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404751 2.1670955 1.6078402 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1375563481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.718453137453E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361902 0.000000373 0.000033364 2 1 0.000037688 0.000000876 0.000068711 3 1 -0.000098795 0.000000702 -0.000063308 4 6 -0.000361905 0.000001406 0.000033265 5 1 -0.000098801 -0.000000300 -0.000063324 6 1 0.000037680 -0.000000977 0.000068696 7 6 0.000289370 -0.000000882 0.000055969 8 6 0.000292181 -0.000000549 0.000058205 9 1 0.000039589 -0.000000070 0.000015787 10 1 0.000040516 -0.000000131 0.000016527 11 6 0.000090490 -0.000000516 -0.000087579 12 1 0.000008833 -0.000000014 -0.000006313 13 1 -0.000008329 0.000000096 -0.000018967 14 6 0.000092231 0.000000070 -0.000086258 15 1 0.000008628 -0.000000030 -0.000006485 16 1 -0.000007474 -0.000000054 -0.000018289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361905 RMS 0.000103703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206869 Magnitude of analytic gradient = 0.0007184775 Magnitude of difference = 0.0000063893 Angle between gradients (degrees)= 0.4774 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765797243 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 9.40559 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172449 -0.658513 -0.425803 2 1 0 -1.522834 -1.255188 -1.054650 3 1 0 -2.818360 -1.254166 0.205468 4 6 0 -2.168611 0.668925 -0.427325 5 1 0 -2.811063 1.269751 0.202573 6 1 0 -1.515560 1.260392 -1.057531 7 6 0 1.457061 -0.737488 -0.234494 8 6 0 1.461159 0.730760 -0.233634 9 1 0 2.046490 -1.189391 -1.038347 10 1 0 2.054604 1.180302 -1.035860 11 6 0 0.817992 1.503195 0.645685 12 1 0 0.847699 2.582410 0.615242 13 1 0 0.214391 1.116332 1.455189 14 6 0 0.811311 -1.507356 0.645181 15 1 0 0.834982 -2.586683 0.613460 16 1 0 0.211480 -1.118090 1.456323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083267 0.000000 3 H 1.081899 1.807286 0.000000 4 C 1.327445 2.124329 2.126236 0.000000 5 H 2.126237 3.100880 2.523929 1.081899 0.000000 6 H 2.124331 2.515592 3.100880 1.083268 1.807284 7 C 3.635406 3.133759 4.328943 3.893672 4.736762 8 C 3.894883 3.677265 4.737829 3.635460 4.328125 9 H 4.296101 3.569967 5.021755 4.646909 5.584181 10 H 4.649881 4.327821 5.586887 4.297368 5.021596 11 C 3.842369 3.997409 4.584744 3.281334 3.663452 12 H 4.550676 4.809898 5.322332 3.721088 3.908952 13 H 3.519263 3.865404 4.047054 3.069647 3.278102 14 C 3.281823 2.898490 3.664964 3.842708 4.585827 15 H 3.720558 3.180373 3.910111 4.550142 5.323021 16 H 3.071925 3.054770 3.280713 3.522270 4.050856 6 7 8 9 10 6 H 0.000000 7 C 3.674969 0.000000 8 C 3.133716 1.468254 0.000000 9 H 4.323194 1.094450 2.162673 0.000000 10 H 3.571128 2.162675 1.094455 2.369709 0.000000 11 C 2.899200 2.490740 1.335486 3.405171 2.112123 12 H 3.182907 3.480675 2.127330 4.289282 2.479650 13 H 3.054055 2.799269 2.134297 3.858843 3.097709 14 C 3.996747 1.335484 2.490740 2.112116 3.405170 15 H 4.808041 2.127330 3.480675 2.479646 4.289279 16 H 3.867727 2.134290 2.799268 3.097696 3.858846 11 12 13 14 15 11 C 0.000000 12 H 1.080053 0.000000 13 H 1.081339 1.804432 0.000000 14 C 3.010558 4.090037 2.810012 0.000000 15 H 4.090040 5.169109 3.847852 1.080053 0.000000 16 H 2.810005 3.847843 2.234425 1.081331 1.804422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525413 2.1421554 1.5922069 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9971098130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000403 0.000001 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.717730829015E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340236 -0.000302446 0.000040745 2 1 -0.000283297 0.000203456 0.000380845 3 1 0.000227294 0.000205695 -0.000380125 4 6 -0.000338650 0.000304134 0.000039974 5 1 0.000226154 -0.000207997 -0.000379744 6 1 -0.000284430 -0.000200877 0.000381170 7 6 0.000257504 -0.000025107 0.000074923 8 6 0.000260322 0.000025819 0.000078892 9 1 0.000024203 0.000004496 0.000033542 10 1 0.000023954 -0.000005410 0.000036315 11 6 0.000097846 -0.000030489 -0.000111045 12 1 0.000007851 -0.000001994 -0.000006219 13 1 0.000007320 0.000004424 -0.000038443 14 6 0.000099539 0.000028346 -0.000108533 15 1 0.000007733 0.000001778 -0.000006614 16 1 0.000006895 -0.000003826 -0.000035682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381170 RMS 0.000184124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000962 at pt 26 Maximum DWI gradient std dev = 0.511743837 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171941 -0.658515 -0.425727 2 1 0 -1.521420 -1.255166 -1.052135 3 1 0 -2.818774 -1.254154 0.203070 4 6 0 -2.168103 0.668925 -0.427249 5 1 0 -2.811477 1.269737 0.200175 6 1 0 -1.514146 1.260369 -1.055017 7 6 0 1.456563 -0.737488 -0.234679 8 6 0 1.460655 0.730762 -0.233822 9 1 0 2.045562 -1.189391 -1.038795 10 1 0 2.053653 1.180307 -1.036320 11 6 0 0.817952 1.503193 0.645785 12 1 0 0.847622 2.582409 0.615321 13 1 0 0.214831 1.116330 1.455591 14 6 0 0.811268 -1.507354 0.645279 15 1 0 0.834911 -2.586683 0.613541 16 1 0 0.211897 -1.118090 1.456713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082385 0.000000 3 H 1.081002 1.805178 0.000000 4 C 1.327446 2.123866 2.125773 0.000000 5 H 2.125774 3.099623 2.523903 1.081002 0.000000 6 H 2.123868 2.515547 3.099624 1.082386 1.805177 7 C 3.634388 3.131231 4.328634 3.892722 4.736477 8 C 3.893928 3.675094 4.737540 3.634436 4.327812 9 H 4.294766 3.567613 5.020776 4.645676 5.583295 10 H 4.648627 4.325844 5.585986 4.296010 5.020598 11 C 3.841950 3.995515 4.585274 3.280844 3.664127 12 H 4.550289 4.808300 5.322747 3.720615 3.909534 13 H 3.519390 3.863580 4.048551 3.069793 3.279960 14 C 3.281329 2.895901 3.665633 3.842286 4.586352 15 H 3.720089 3.178003 3.910694 4.549760 5.323437 16 H 3.072047 3.052457 3.282545 3.522377 4.052332 6 7 8 9 10 6 H 0.000000 7 C 3.672805 0.000000 8 C 3.131180 1.468256 0.000000 9 H 4.321239 1.094413 2.162657 0.000000 10 H 3.568746 2.162656 1.094413 2.369714 0.000000 11 C 2.896614 2.490720 1.335449 3.405120 2.112034 12 H 3.180529 3.480664 2.127310 4.289247 2.479580 13 H 3.051763 2.799205 2.134211 3.858741 3.097576 14 C 3.994852 1.335449 2.490720 2.112034 3.405116 15 H 4.806450 2.127311 3.480664 2.479579 4.289241 16 H 3.865887 2.134211 2.799207 3.097574 3.858744 11 12 13 14 15 11 C 0.000000 12 H 1.080054 0.000000 13 H 1.081297 1.804402 0.000000 14 C 3.010554 4.090034 2.809993 0.000000 15 H 4.090038 5.169108 3.847837 1.080054 0.000000 16 H 2.809988 3.847829 2.234423 1.081294 1.804396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526954 2.1431166 1.5927169 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0106747729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.717711253506E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343143 0.000000099 0.000033808 2 1 0.000034372 0.000001042 0.000071088 3 1 -0.000092367 0.000000858 -0.000065762 4 6 -0.000343231 0.000001599 0.000033616 5 1 -0.000092387 -0.000000498 -0.000065794 6 1 0.000034347 -0.000001115 0.000071056 7 6 0.000274307 -0.000000887 0.000053419 8 6 0.000277829 -0.000000470 0.000056270 9 1 0.000037368 -0.000000059 0.000015111 10 1 0.000038525 -0.000000133 0.000016054 11 6 0.000085279 -0.000000313 -0.000085902 12 1 0.000008305 0.000000005 -0.000006257 13 1 -0.000007876 0.000000146 -0.000018426 14 6 0.000087438 -0.000000120 -0.000084238 15 1 0.000008046 -0.000000047 -0.000006476 16 1 -0.000006813 -0.000000107 -0.000017565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343231 RMS 0.000098764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871539 Magnitude of analytic gradient = 0.0006842539 Magnitude of difference = 0.0000079507 Angle between gradients (degrees)= 0.6186 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822163067 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.66682 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186913 -0.658470 -0.424418 2 1 0 -1.506795 -1.255031 -1.020467 3 1 0 -2.863503 -1.254106 0.173894 4 6 0 -2.183083 0.668954 -0.425952 5 1 0 -2.856221 1.269869 0.170975 6 1 0 -1.499539 1.260202 -1.023375 7 6 0 1.468562 -0.737521 -0.232253 8 6 0 1.472832 0.730736 -0.231254 9 1 0 2.065065 -1.189432 -1.030882 10 1 0 2.073856 1.180250 -1.027852 11 6 0 0.821631 1.503188 0.642103 12 1 0 0.851915 2.582418 0.612134 13 1 0 0.210537 1.116397 1.446051 14 6 0 0.815056 -1.507368 0.641679 15 1 0 0.839047 -2.586713 0.610223 16 1 0 0.208245 -1.118138 1.447678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083383 0.000000 3 H 1.081912 1.807528 0.000000 4 C 1.327431 2.124272 2.126253 0.000000 5 H 2.126254 3.100903 2.523988 1.081913 0.000000 6 H 2.124273 2.515245 3.100903 1.083384 1.807526 7 C 3.661376 3.121193 4.381621 3.917933 4.784972 8 C 3.919304 3.666648 4.786183 3.661617 4.380999 9 H 4.327706 3.572478 5.074096 4.676142 5.631312 10 H 4.679656 4.330324 5.634519 4.329577 5.074532 11 C 3.855071 3.974101 4.626242 3.296209 3.715239 12 H 4.562047 4.791128 5.358666 3.734994 3.958242 13 H 3.520876 3.828395 4.085020 3.071484 3.324812 14 C 3.296818 2.866600 3.716821 3.855522 4.627406 15 H 3.734306 3.152064 3.959180 4.561393 5.359214 16 H 3.074544 3.008628 3.328160 3.524577 4.089438 6 7 8 9 10 6 H 0.000000 7 C 3.664204 0.000000 8 C 3.121343 1.468264 0.000000 9 H 4.325178 1.094463 2.162682 0.000000 10 H 3.574292 2.162685 1.094468 2.369701 0.000000 11 C 2.867174 2.490741 1.335476 3.405174 2.112132 12 H 3.154755 3.480694 2.127337 4.289299 2.479670 13 H 3.007175 2.799347 2.134356 3.858928 3.097778 14 C 3.973562 1.335474 2.490741 2.112123 3.405173 15 H 4.789195 2.127338 3.480695 2.479665 4.289295 16 H 3.831336 2.134346 2.799345 3.097761 3.858930 11 12 13 14 15 11 C 0.000000 12 H 1.080070 0.000000 13 H 1.081377 1.804439 0.000000 14 C 3.010563 4.090058 2.810089 0.000000 15 H 4.090063 5.169147 3.847942 1.080070 0.000000 16 H 2.810080 3.847930 2.234538 1.081367 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0649699 2.1184840 1.5772151 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8720172044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000402 0.000001 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.717020700532E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327173 -0.000304931 0.000037672 2 1 -0.000306723 0.000204736 0.000366029 3 1 0.000253484 0.000207694 -0.000366754 4 6 -0.000325857 0.000306554 0.000036786 5 1 0.000252405 -0.000210253 -0.000366480 6 1 -0.000307775 -0.000201891 0.000366193 7 6 0.000242440 -0.000023855 0.000071108 8 6 0.000245887 0.000025214 0.000076169 9 1 0.000022181 0.000004141 0.000031267 10 1 0.000021809 -0.000005263 0.000034799 11 6 0.000098045 -0.000029517 -0.000104460 12 1 0.000007792 -0.000001904 -0.000005827 13 1 0.000008201 0.000004212 -0.000036171 14 6 0.000100032 0.000026876 -0.000101309 15 1 0.000007646 0.000001645 -0.000006332 16 1 0.000007608 -0.000003458 -0.000032691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366754 RMS 0.000182931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000955 at pt 26 Maximum DWI gradient std dev = 0.553095752 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186368 -0.658472 -0.424333 2 1 0 -1.505366 -1.255011 -1.017774 3 1 0 -2.863864 -1.254095 0.171325 4 6 0 -2.182538 0.668954 -0.425868 5 1 0 -2.856582 1.269854 0.168406 6 1 0 -1.498110 1.260182 -1.020683 7 6 0 1.468027 -0.737520 -0.232458 8 6 0 1.472289 0.730738 -0.231464 9 1 0 2.064072 -1.189432 -1.031382 10 1 0 2.072829 1.180255 -1.028370 11 6 0 0.821591 1.503187 0.642215 12 1 0 0.851833 2.582418 0.612219 13 1 0 0.211015 1.116396 1.446504 14 6 0 0.815010 -1.507367 0.641788 15 1 0 0.838973 -2.586713 0.610313 16 1 0 0.208692 -1.118140 1.448114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082495 0.000000 3 H 1.081007 1.805402 0.000000 4 C 1.327432 2.123807 2.125785 0.000000 5 H 2.125785 3.099637 2.523960 1.081007 0.000000 6 H 2.123809 2.515205 3.099638 1.082496 1.805401 7 C 3.660283 3.118587 4.381230 3.916912 4.784609 8 C 3.918275 3.664412 4.785815 3.660515 4.380601 9 H 4.326277 3.570067 5.072992 4.674820 5.630312 10 H 4.678305 4.328293 5.633496 4.328116 5.073401 11 C 3.854622 3.972147 4.626762 3.295685 3.715898 12 H 4.561630 4.789481 5.359069 3.734485 3.958805 13 H 3.521027 3.826514 4.086587 3.071657 3.326745 14 C 3.296287 2.863909 3.717472 3.855069 4.627919 15 H 3.733804 3.149607 3.959746 4.560983 5.359619 16 H 3.074681 3.006216 3.330056 3.524697 4.090974 6 7 8 9 10 6 H 0.000000 7 C 3.661978 0.000000 8 C 3.118726 1.468265 0.000000 9 H 4.323178 1.094428 2.162668 0.000000 10 H 3.571842 2.162666 1.094428 2.369706 0.000000 11 C 2.864489 2.490723 1.335440 3.405126 2.112046 12 H 3.152286 3.480685 2.127318 4.289266 2.479602 13 H 3.004795 2.799286 2.134273 3.858832 3.097649 14 C 3.971607 1.335440 2.490723 2.112045 3.405121 15 H 4.787557 2.127319 3.480684 2.479601 4.289258 16 H 3.829431 2.134273 2.799288 3.097647 3.858834 11 12 13 14 15 11 C 0.000000 12 H 1.080071 0.000000 13 H 1.081338 1.804411 0.000000 14 C 3.010561 4.090057 2.810073 0.000000 15 H 4.090061 5.169147 3.847930 1.080071 0.000000 16 H 2.810066 3.847919 2.234538 1.081333 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651005 2.1194929 1.5777566 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8860543324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.717000960788E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330137 -0.000000174 0.000029605 2 1 0.000028265 0.000001183 0.000070135 3 1 -0.000084096 0.000001022 -0.000065641 4 6 -0.000330400 0.000001828 0.000029178 5 1 -0.000084144 -0.000000708 -0.000065710 6 1 0.000028207 -0.000001218 0.000070060 7 6 0.000258906 -0.000000873 0.000050604 8 6 0.000263298 -0.000000402 0.000054226 9 1 0.000034623 -0.000000049 0.000013999 10 1 0.000036062 -0.000000129 0.000015193 11 6 0.000086093 -0.000000187 -0.000079337 12 1 0.000008273 0.000000017 -0.000005802 13 1 -0.000006475 0.000000178 -0.000017105 14 6 0.000088739 -0.000000276 -0.000077295 15 1 0.000007946 -0.000000059 -0.000006085 16 1 -0.000005159 -0.000000151 -0.000016025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330400 RMS 0.000094346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006569773 Magnitude of analytic gradient = 0.0006536458 Magnitude of difference = 0.0000090820 Angle between gradients (degrees)= 0.7387 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001216 at pt 96 Maximum DWI gradient std dev = 0.856120768 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 9.92799 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201730 -0.658426 -0.423223 2 1 0 -1.493315 -1.254879 -0.985599 3 1 0 -2.906810 -1.254047 0.141203 4 6 0 -2.197919 0.668985 -0.424786 5 1 0 -2.899564 1.269976 0.138228 6 1 0 -1.486100 1.260035 -0.988567 7 6 0 1.480013 -0.737554 -0.230027 8 6 0 1.484512 0.730713 -0.228841 9 1 0 2.083094 -1.189473 -1.023713 10 1 0 2.092778 1.180201 -1.019956 11 6 0 0.825636 1.503185 0.638705 12 1 0 0.856478 2.582429 0.609188 13 1 0 0.207431 1.116477 1.437284 14 6 0 0.819197 -1.507387 0.638384 15 1 0 0.843408 -2.586750 0.607100 16 1 0 0.205954 -1.118208 1.439566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083456 0.000000 3 H 1.081887 1.807665 0.000000 4 C 1.327417 2.124201 2.126246 0.000000 5 H 2.126249 3.100874 2.524036 1.081888 0.000000 6 H 2.124202 2.514926 3.100872 1.083455 1.807663 7 C 3.687657 3.111140 4.432695 3.942520 4.831820 8 C 3.944093 3.658238 4.833209 3.688156 4.432343 9 H 4.359165 3.577210 5.124484 4.705279 5.676784 10 H 4.709505 4.334842 5.680645 4.361839 5.125712 11 C 3.868488 3.952571 4.667011 3.311916 3.765897 12 H 4.574019 4.773867 5.394432 3.749628 4.006518 13 H 3.523609 3.792918 4.122827 3.074616 3.371131 14 C 3.312664 2.837039 3.767558 3.869097 4.668306 15 H 3.748715 3.125835 4.007155 4.573212 5.394814 16 H 3.078689 2.964392 3.375425 3.528239 4.128092 6 7 8 9 10 6 H 0.000000 7 C 3.655622 0.000000 8 C 3.111575 1.468275 0.000000 9 H 4.329026 1.094474 2.162692 0.000000 10 H 3.579905 2.162696 1.094481 2.369696 0.000000 11 C 2.837474 2.490746 1.335465 3.405178 2.112137 12 H 3.128773 3.480714 2.127339 4.289312 2.479675 13 H 2.961994 2.799433 2.134413 3.859018 3.097841 14 C 3.952213 1.335462 2.490746 2.112125 3.405176 15 H 4.771846 2.127340 3.480715 2.479669 4.289307 16 H 3.796698 2.134401 2.799429 3.097819 3.859020 11 12 13 14 15 11 C 0.000000 12 H 1.080088 0.000000 13 H 1.081411 1.804445 0.000000 14 C 3.010578 4.090090 2.810188 0.000000 15 H 4.090096 5.169197 3.848059 1.080088 0.000000 16 H 2.810175 3.848042 2.234686 1.081397 1.804429 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0771929 2.0945295 1.5620935 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7435061563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000404 0.000001 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000001 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.716350188721E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316938 -0.000294255 0.000030523 2 1 -0.000315873 0.000197229 0.000335468 3 1 0.000264919 0.000200600 -0.000337553 4 6 -0.000316221 0.000295836 0.000029443 5 1 0.000264052 -0.000203444 -0.000337519 6 1 -0.000316681 -0.000194075 0.000335327 7 6 0.000226955 -0.000021259 0.000065533 8 6 0.000231197 0.000023365 0.000071942 9 1 0.000020361 0.000003537 0.000027624 10 1 0.000019863 -0.000004903 0.000032061 11 6 0.000101357 -0.000027208 -0.000092641 12 1 0.000008064 -0.000001749 -0.000005087 13 1 0.000009076 0.000003824 -0.000032469 14 6 0.000103686 0.000023954 -0.000088772 15 1 0.000007877 0.000001442 -0.000005734 16 1 0.000008306 -0.000002895 -0.000028147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337553 RMS 0.000175975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000876 at pt 26 Maximum DWI gradient std dev = 0.580122460 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201174 -0.658427 -0.423126 2 1 0 -1.491909 -1.254863 -0.982794 3 1 0 -2.907130 -1.254036 0.138537 4 6 0 -2.197363 0.668984 -0.424689 5 1 0 -2.899883 1.269959 0.135563 6 1 0 -1.484694 1.260020 -0.985763 7 6 0 1.479476 -0.737554 -0.230242 8 6 0 1.483964 0.730715 -0.229062 9 1 0 2.082108 -1.189473 -1.024227 10 1 0 2.091745 1.180205 -1.020496 11 6 0 0.825590 1.503185 0.638816 12 1 0 0.856387 2.582431 0.609266 13 1 0 0.207907 1.116478 1.437750 14 6 0 0.819143 -1.507386 0.638491 15 1 0 0.843327 -2.586751 0.607185 16 1 0 0.206386 -1.118211 1.440007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082599 0.000000 3 H 1.081013 1.805612 0.000000 4 C 1.327418 2.123755 2.125794 0.000000 5 H 2.125795 3.099652 2.524008 1.081013 0.000000 6 H 2.123757 2.514895 3.099654 1.082600 1.805611 7 C 3.686551 3.108549 4.432276 3.941485 4.831430 8 C 3.943047 3.656016 4.832812 3.687037 4.431913 9 H 4.357733 3.574855 5.123347 4.703953 5.675751 10 H 4.708140 4.332847 5.679581 4.360364 5.124537 11 C 3.868021 3.950601 4.667520 3.311371 3.766538 12 H 4.573584 4.772208 5.394823 3.749097 4.007061 13 H 3.523751 3.790998 4.124408 3.074777 3.373071 14 C 3.312111 2.834307 3.768189 3.868623 4.668805 15 H 3.748194 3.123345 4.007703 4.572786 5.395208 16 H 3.078801 2.961899 3.377315 3.528338 4.129630 6 7 8 9 10 6 H 0.000000 7 C 3.653413 0.000000 8 C 3.108969 1.468276 0.000000 9 H 4.327074 1.094444 2.162680 0.000000 10 H 3.577499 2.162678 1.094444 2.369700 0.000000 11 C 2.834749 2.490730 1.335432 3.405136 2.112056 12 H 3.126267 3.480705 2.127322 4.289283 2.479611 13 H 2.959547 2.799378 2.134338 3.858933 3.097722 14 C 3.950241 1.335432 2.490729 2.112056 3.405129 15 H 4.770201 2.127323 3.480705 2.479611 4.289272 16 H 3.794746 2.134336 2.799380 3.097719 3.858935 11 12 13 14 15 11 C 0.000000 12 H 1.080089 0.000000 13 H 1.081375 1.804420 0.000000 14 C 3.010578 4.090091 2.810176 0.000000 15 H 4.090097 5.169199 3.848052 1.080090 0.000000 16 H 2.810167 3.848036 2.234691 1.081368 1.804410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773132 2.0955386 1.5626380 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7574363133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.716331962928E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319825 -0.000000359 0.000021928 2 1 0.000020550 0.000001244 0.000065893 3 1 -0.000074628 0.000001128 -0.000062741 4 6 -0.000320395 0.000001998 0.000021056 5 1 -0.000074726 -0.000000860 -0.000062879 6 1 0.000020439 -0.000001234 0.000065741 7 6 0.000242110 -0.000000827 0.000047119 8 6 0.000247590 -0.000000354 0.000051721 9 1 0.000031356 -0.000000044 0.000012453 10 1 0.000033144 -0.000000117 0.000013959 11 6 0.000090815 -0.000000151 -0.000068709 12 1 0.000008574 0.000000018 -0.000004999 13 1 -0.000004417 0.000000189 -0.000015130 14 6 0.000094043 -0.000000386 -0.000066257 15 1 0.000008162 -0.000000067 -0.000005370 16 1 -0.000002792 -0.000000179 -0.000013784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320395 RMS 0.000089966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000283 Magnitude of corrector gradient = 0.0006265787 Magnitude of analytic gradient = 0.0006233056 Magnitude of difference = 0.0000093322 Angle between gradients (degrees)= 0.8013 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001178 at pt 96 Maximum DWI gradient std dev = 0.873087486 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 10.18908 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217181 -0.658379 -0.422357 2 1 0 -1.483166 -1.254740 -0.951049 3 1 0 -2.948046 -1.253985 0.108151 4 6 0 -2.213409 0.669019 -0.423980 5 1 0 -2.940876 1.270069 0.105065 6 1 0 -1.476034 1.259904 -0.954139 7 6 0 1.491462 -0.737588 -0.227832 8 6 0 1.496268 0.730690 -0.226388 9 1 0 2.100436 -1.189512 -1.017017 10 1 0 2.111318 1.180157 -1.012269 11 6 0 0.830232 1.503180 0.635638 12 1 0 0.861626 2.582439 0.606562 13 1 0 0.205415 1.116561 1.429135 14 6 0 0.823972 -1.507410 0.635450 15 1 0 0.848279 -2.586792 0.604223 16 1 0 0.205025 -1.118295 1.432297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083485 0.000000 3 H 1.081828 1.807701 0.000000 4 C 1.327404 2.124124 2.126217 0.000000 5 H 2.126222 3.100799 2.524066 1.081831 0.000000 6 H 2.124123 2.514656 3.100794 1.083483 1.807699 7 C 3.714586 3.104658 4.482052 3.967756 4.877205 8 C 3.969587 3.652957 4.878810 3.715448 4.482080 9 H 4.390619 3.584802 5.172749 4.734457 5.720440 10 H 4.739632 4.341979 5.725169 4.394384 5.175054 11 C 3.883094 3.933892 4.706973 3.329019 3.815378 12 H 4.587006 4.759007 5.429564 3.765506 4.053744 13 H 3.528088 3.760273 4.160385 3.079779 3.416998 14 C 3.329928 2.811353 3.817118 3.883931 4.708480 15 H 3.764265 3.103042 4.053954 4.586005 5.429754 16 H 3.085182 2.923858 3.422519 3.533989 4.166836 6 7 8 9 10 6 H 0.000000 7 C 3.650142 0.000000 8 C 3.105523 1.468287 0.000000 9 H 4.335289 1.094485 2.162704 0.000000 10 H 3.588710 2.162708 1.094494 2.369698 0.000000 11 C 2.811661 2.490752 1.335452 3.405184 2.112137 12 H 3.106371 3.480731 2.127334 4.289321 2.479666 13 H 2.920242 2.799522 2.134468 3.859110 3.097897 14 C 3.933809 1.335449 2.490751 2.112123 3.405180 15 H 4.756890 2.127336 3.480732 2.479659 4.289315 16 H 3.765219 2.134452 2.799516 3.097869 3.859111 11 12 13 14 15 11 C 0.000000 12 H 1.080107 0.000000 13 H 1.081438 1.804450 0.000000 14 C 3.010597 4.090125 2.810298 0.000000 15 H 4.090133 5.169249 3.848191 1.080107 0.000000 16 H 2.810282 3.848168 2.234858 1.081421 1.804429 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888466 2.0698158 1.5466256 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6066389378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000407 0.000001 -0.000053 Rot= 1.000000 -0.000001 0.000295 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.715727777905E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.57D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306058 -0.000272286 0.000020967 2 1 -0.000309709 0.000182381 0.000294332 3 1 0.000260844 0.000185537 -0.000297181 4 6 -0.000306366 0.000273851 0.000019559 5 1 0.000260391 -0.000188775 -0.000297551 6 1 -0.000310057 -0.000178797 0.000293719 7 6 0.000210192 -0.000017655 0.000058207 8 6 0.000215485 0.000020636 0.000066322 9 1 0.000018654 0.000002762 0.000022967 10 1 0.000018039 -0.000004415 0.000028508 11 6 0.000105302 -0.000023989 -0.000077455 12 1 0.000008451 -0.000001564 -0.000004099 13 1 0.000009746 0.000003344 -0.000027979 14 6 0.000108077 0.000019982 -0.000072746 15 1 0.000008206 0.000001203 -0.000004928 16 1 0.000008803 -0.000002216 -0.000022643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310057 RMS 0.000163829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587968499 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216641 -0.658380 -0.422249 2 1 0 -1.481814 -1.254727 -0.948199 3 1 0 -2.948345 -1.253976 0.105460 4 6 0 -2.212868 0.669018 -0.423871 5 1 0 -2.941174 1.270051 0.102374 6 1 0 -1.474683 1.259896 -0.951290 7 6 0 1.490954 -0.737587 -0.228042 8 6 0 1.495746 0.730692 -0.226607 9 1 0 2.099517 -1.189511 -1.017510 10 1 0 2.110340 1.180160 -1.012798 11 6 0 0.830177 1.503181 0.635735 12 1 0 0.861524 2.582442 0.606623 13 1 0 0.205853 1.116564 1.429579 14 6 0 0.823907 -1.507411 0.635541 15 1 0 0.848190 -2.586794 0.604292 16 1 0 0.205407 -1.118301 1.432707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082692 0.000000 3 H 1.081019 1.805799 0.000000 4 C 1.327404 2.123712 2.125799 0.000000 5 H 2.125800 3.099667 2.524039 1.081019 0.000000 6 H 2.123715 2.514635 3.099670 1.082694 1.805798 7 C 3.713523 3.102163 4.481658 3.966761 4.876838 8 C 3.968577 3.650814 4.878434 3.714369 4.481672 9 H 4.389265 3.582595 5.171666 4.733202 5.719453 10 H 4.738327 4.340095 5.724143 4.392975 5.173923 11 C 3.882624 3.931947 4.707476 3.328471 3.816007 12 H 4.586567 4.757370 5.429950 3.764969 4.054274 13 H 3.528196 3.758333 4.161936 3.079901 3.418890 14 C 3.329370 2.808636 3.817735 3.883452 4.708970 15 H 3.763742 3.100573 4.054493 4.585577 5.430143 16 H 3.085240 2.921308 3.424346 3.534041 4.168331 6 7 8 9 10 6 H 0.000000 7 C 3.648017 0.000000 8 C 3.103009 1.468288 0.000000 9 H 4.333460 1.094460 2.162695 0.000000 10 H 3.586437 2.162692 1.094461 2.369701 0.000000 11 C 2.808952 2.490739 1.335423 3.405149 2.112065 12 H 3.103881 3.480724 2.127319 4.289296 2.479608 13 H 2.917752 2.799476 2.134402 3.859040 3.097792 14 C 3.931861 1.335424 2.490737 2.112065 3.405139 15 H 4.755270 2.127321 3.480724 2.479609 4.289283 16 H 3.763238 2.134400 2.799477 3.097787 3.859039 11 12 13 14 15 11 C 0.000000 12 H 1.080108 0.000000 13 H 1.081407 1.804428 0.000000 14 C 3.010599 4.090128 2.810290 0.000000 15 H 4.090136 5.169254 3.848189 1.080108 0.000000 16 H 2.810279 3.848168 2.234867 1.081398 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889695 2.0707801 1.5471461 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6199287479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.715712257284E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308903 -0.000000437 0.000012656 2 1 0.000012692 0.000001230 0.000059308 3 1 -0.000064860 0.000001156 -0.000057662 4 6 -0.000309954 0.000002093 0.000011072 5 1 -0.000065036 -0.000000934 -0.000057915 6 1 0.000012500 -0.000001170 0.000059033 7 6 0.000223251 -0.000000749 0.000042676 8 6 0.000230136 -0.000000328 0.000048552 9 1 0.000027666 -0.000000040 0.000010559 10 1 0.000029904 -0.000000097 0.000012463 11 6 0.000096687 -0.000000208 -0.000055686 12 1 0.000009002 0.000000010 -0.000003966 13 1 -0.000002123 0.000000174 -0.000012777 14 6 0.000100659 -0.000000442 -0.000052760 15 1 0.000008478 -0.000000069 -0.000004456 16 1 -0.000000099 -0.000000189 -0.000011097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309954 RMS 0.000085266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005935310 Magnitude of analytic gradient = 0.0005907406 Magnitude of difference = 0.0000087845 Angle between gradients (degrees)= 0.8060 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001020 at pt 96 Maximum DWI gradient std dev = 0.869130678 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.45011 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233376 -0.658327 -0.421901 2 1 0 -1.476584 -1.254611 -0.917534 3 1 0 -2.987166 -1.253921 0.075351 4 6 0 -2.229680 0.669058 -0.423635 5 1 0 -2.980139 1.270146 0.072052 6 1 0 -1.469606 1.259818 -0.920851 7 6 0 1.502878 -0.737621 -0.225706 8 6 0 1.508107 0.730668 -0.223902 9 1 0 2.116878 -1.189549 -1.010998 10 1 0 2.129410 1.180120 -1.004873 11 6 0 0.835538 1.503168 0.633006 12 1 0 0.867503 2.582442 0.604389 13 1 0 0.204666 1.116638 1.421771 14 6 0 0.829521 -1.507437 0.632991 15 1 0 0.853772 -2.586837 0.601686 16 1 0 0.205767 -1.118396 1.426141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083485 0.000000 3 H 1.081754 1.807672 0.000000 4 C 1.327391 2.124051 2.126175 0.000000 5 H 2.126183 3.100702 2.524079 1.081758 0.000000 6 H 2.124047 2.514441 3.100692 1.083482 1.807670 7 C 3.742241 3.102112 4.529646 3.993733 4.921100 8 C 3.995899 3.651143 4.922970 3.743627 4.530230 9 H 4.421984 3.595267 5.218771 4.763610 5.762176 10 H 4.770079 4.351866 5.768084 4.427266 5.222582 11 C 3.899118 3.918601 4.746113 3.347804 3.863723 12 H 4.601229 4.746996 5.464068 3.782911 4.099982 13 H 3.534640 3.731189 4.197642 3.087376 3.462411 14 C 3.348899 2.790371 3.865532 3.900294 4.747960 15 H 3.781185 3.084382 4.099573 4.599979 5.464037 16 H 3.094566 2.888195 3.469557 3.542324 4.205792 6 7 8 9 10 6 H 0.000000 7 C 3.648102 0.000000 8 C 3.103629 1.468299 0.000000 9 H 4.344007 1.094494 2.162719 0.000000 10 H 3.600879 2.162724 1.094505 2.369709 0.000000 11 C 2.790588 2.490756 1.335439 3.405188 2.112135 12 H 3.088328 3.480743 2.127324 4.289326 2.479645 13 H 2.882978 2.799609 2.134519 3.859199 3.097946 14 C 3.918942 1.335435 2.490754 2.112118 3.405183 15 H 4.744782 2.127326 3.480745 2.479637 4.289318 16 H 3.737800 2.134499 2.799601 3.097911 3.859198 11 12 13 14 15 11 C 0.000000 12 H 1.080126 0.000000 13 H 1.081459 1.804452 0.000000 14 C 3.010611 4.090155 2.810407 0.000000 15 H 4.090166 5.169297 3.848325 1.080126 0.000000 16 H 2.810387 3.848294 2.235039 1.081438 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996449 2.0441845 1.5307523 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4589184033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000408 0.000001 -0.000056 Rot= 1.000000 -0.000001 0.000270 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.715158484651E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291731 -0.000244905 0.000011145 2 1 -0.000293183 0.000164293 0.000250835 3 1 0.000246387 0.000166458 -0.000253668 4 6 -0.000293572 0.000246498 0.000009206 5 1 0.000246599 -0.000170322 -0.000254627 6 1 -0.000292817 -0.000160033 0.000249575 7 6 0.000191808 -0.000013414 0.000049335 8 6 0.000198564 0.000017426 0.000059687 9 1 0.000017017 0.000001901 0.000017726 10 1 0.000016323 -0.000003897 0.000024643 11 6 0.000107504 -0.000020300 -0.000061206 12 1 0.000008753 -0.000001372 -0.000002996 13 1 0.000010029 0.000002859 -0.000023369 14 6 0.000110945 0.000015360 -0.000055444 15 1 0.000008426 0.000000951 -0.000004063 16 1 0.000008947 -0.000001502 -0.000016779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293572 RMS 0.000149017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573569723 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232875 -0.658329 -0.421785 2 1 0 -1.475332 -1.254601 -0.914716 3 1 0 -2.987443 -1.253915 0.072709 4 6 0 -2.229178 0.669057 -0.423519 5 1 0 -2.980414 1.270128 0.069410 6 1 0 -1.468353 1.259815 -0.918035 7 6 0 1.502422 -0.737620 -0.225902 8 6 0 1.507633 0.730669 -0.224109 9 1 0 2.116071 -1.189547 -1.011444 10 1 0 2.128527 1.180123 -1.005365 11 6 0 0.835476 1.503171 0.633084 12 1 0 0.867394 2.582445 0.604427 13 1 0 0.205050 1.116644 1.422170 14 6 0 0.829447 -1.507439 0.633063 15 1 0 0.853680 -2.586840 0.601735 16 1 0 0.206080 -1.118403 1.426496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082771 0.000000 3 H 1.081027 1.805959 0.000000 4 C 1.327392 2.123680 2.125801 0.000000 5 H 2.125801 3.099682 2.524055 1.081027 0.000000 6 H 2.123684 2.514428 3.099685 1.082773 1.805958 7 C 3.741270 3.099798 4.529306 3.992822 4.920780 8 C 3.994970 3.649152 4.922640 3.742634 4.529871 9 H 4.420771 3.593293 5.217795 4.762484 5.761284 10 H 4.768889 4.350160 5.767143 4.425983 5.221544 11 C 3.898668 3.916736 4.746605 3.347277 3.864331 12 H 4.600804 4.745427 5.464445 3.782391 4.100493 13 H 3.534710 3.729278 4.199119 3.087453 3.464202 14 C 3.348359 2.787751 3.866125 3.899832 4.748434 15 H 3.780684 3.082009 4.100096 4.599568 5.464416 16 H 3.094562 2.885649 3.471267 3.542323 4.207197 6 7 8 9 10 6 H 0.000000 7 C 3.646135 0.000000 8 C 3.101293 1.468300 0.000000 9 H 4.342372 1.094476 2.162712 0.000000 10 H 3.598822 2.162709 1.094477 2.369711 0.000000 11 C 2.787978 2.490747 1.335415 3.405162 2.112074 12 H 3.085928 3.480739 2.127311 4.289307 2.479595 13 H 2.880509 2.799573 2.134463 3.859144 3.097857 14 C 3.917076 1.335416 2.490744 2.112074 3.405149 15 H 4.743236 2.127313 3.480738 2.479597 4.289290 16 H 3.735837 2.134460 2.799572 3.097850 3.859142 11 12 13 14 15 11 C 0.000000 12 H 1.080127 0.000000 13 H 1.081433 1.804433 0.000000 14 C 3.010616 4.090160 2.810404 0.000000 15 H 4.090171 5.169304 3.848327 1.080127 0.000000 16 H 2.810390 3.848300 2.235051 1.081422 1.804418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997755 2.0450643 1.5312260 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4711438197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.715145920827E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294693 -0.000000378 0.000003844 2 1 0.000005990 0.000001150 0.000051804 3 1 -0.000055652 0.000001093 -0.000051491 4 6 -0.000296445 0.000002097 0.000001204 5 1 -0.000055941 -0.000000919 -0.000051912 6 1 0.000005684 -0.000001030 0.000051350 7 6 0.000202214 -0.000000654 0.000037197 8 6 0.000210976 -0.000000311 0.000044781 9 1 0.000023719 -0.000000034 0.000008450 10 1 0.000026567 -0.000000074 0.000010890 11 6 0.000101025 -0.000000345 -0.000042315 12 1 0.000009352 -0.000000006 -0.000002851 13 1 -0.000000036 0.000000138 -0.000010397 14 6 0.000106027 -0.000000473 -0.000038781 15 1 0.000008681 -0.000000067 -0.000003503 16 1 0.000002532 -0.000000187 -0.000008269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296445 RMS 0.000079983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005562344 Magnitude of analytic gradient = 0.0005541372 Magnitude of difference = 0.0000076875 Angle between gradients (degrees)= 0.7633 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854581392 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.71112 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.250263 -0.658269 -0.421860 2 1 0 -1.473326 -1.254484 -0.885343 3 1 0 -3.024269 -1.253859 0.043136 4 6 0 -2.246699 0.669105 -0.423793 5 1 0 -3.017494 1.270207 0.039460 6 1 0 -1.466614 1.259781 -0.889059 7 6 0 1.514163 -0.737653 -0.223716 8 6 0 1.519995 0.730645 -0.221391 9 1 0 2.132168 -1.189579 -1.005872 10 1 0 2.147042 1.180092 -0.997776 11 6 0 0.841553 1.503144 0.630856 12 1 0 0.874160 2.582430 0.602760 13 1 0 0.205148 1.116698 1.415225 14 6 0 0.835880 -1.507467 0.631077 15 1 0 0.859882 -2.586884 0.599520 16 1 0 0.208364 -1.118511 1.421307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083475 0.000000 3 H 1.081681 1.807622 0.000000 4 C 1.327381 2.123989 2.126130 0.000000 5 H 2.126142 3.100609 2.524077 1.081689 0.000000 6 H 2.123982 2.514277 3.100591 1.083468 1.807618 7 C 3.770473 3.103217 4.575483 4.020334 4.963535 8 C 4.022948 3.652607 4.965739 3.772630 4.576895 9 H 4.452983 3.608092 5.262452 4.792495 5.801921 10 H 4.800785 4.364271 5.809482 4.460440 5.268435 11 C 3.916535 3.906665 4.784460 3.368264 3.911042 12 H 4.616709 4.737832 5.498004 3.801893 4.145384 13 H 3.543224 3.705724 4.234537 3.097399 3.507379 14 C 3.369583 2.774160 3.912895 3.918229 4.786854 15 H 3.799443 3.069847 4.144050 4.615136 5.497714 16 H 3.107077 2.857831 3.516758 3.553491 4.245189 6 7 8 9 10 6 H 0.000000 7 C 3.649310 0.000000 8 C 3.105737 1.468312 0.000000 9 H 4.354796 1.094503 2.162736 0.000000 10 H 3.616169 2.162742 1.094516 2.369732 0.000000 11 C 2.774347 2.490757 1.335426 3.405191 2.112133 12 H 3.074760 3.480750 2.127307 4.289329 2.479616 13 H 2.850436 2.799691 2.134566 3.859279 3.097991 14 C 3.907679 1.335421 2.490754 2.112112 3.405185 15 H 4.735534 2.127311 3.480752 2.479608 4.289317 16 H 3.714783 2.134541 2.799680 3.097947 3.859276 11 12 13 14 15 11 C 0.000000 12 H 1.080144 0.000000 13 H 1.081475 1.804452 0.000000 14 C 3.010617 4.090175 2.810508 0.000000 15 H 4.090189 5.169335 3.848451 1.080144 0.000000 16 H 2.810483 3.848411 2.235220 1.081447 1.804419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094272 2.0177575 1.5145484 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3003547603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000407 0.000001 -0.000057 Rot= 1.000000 -0.000002 0.000243 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.714643505187E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272577 -0.000218081 0.000002894 2 1 -0.000273121 0.000147042 0.000211547 3 1 0.000228440 0.000147455 -0.000213668 4 6 -0.000276608 0.000219777 0.000000133 5 1 0.000229646 -0.000152355 -0.000215436 6 1 -0.000271701 -0.000141679 0.000209421 7 6 0.000171781 -0.000009032 0.000039385 8 6 0.000180666 0.000014312 0.000052831 9 1 0.000015314 0.000001061 0.000012391 10 1 0.000014629 -0.000003484 0.000021117 11 6 0.000106518 -0.000016762 -0.000046107 12 1 0.000008838 -0.000001216 -0.000001886 13 1 0.000009949 0.000002477 -0.000019346 14 6 0.000111032 0.000010608 -0.000038891 15 1 0.000008390 0.000000718 -0.000003279 16 1 0.000008802 -0.000000841 -0.000011108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276608 RMS 0.000134143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000515 at pt 128 Maximum DWI gradient std dev = 0.542139584 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.249811 -0.658270 -0.421744 2 1 0 -1.472202 -1.254473 -0.882614 3 1 0 -3.024513 -1.253857 0.040590 4 6 0 -2.246246 0.669105 -0.423676 5 1 0 -3.017735 1.270188 0.036914 6 1 0 -1.465488 1.259785 -0.886334 7 6 0 1.513766 -0.737653 -0.223891 8 6 0 1.519573 0.730646 -0.221581 9 1 0 2.131482 -1.189578 -1.006262 10 1 0 2.146259 1.180094 -0.998225 11 6 0 0.841489 1.503148 0.630917 12 1 0 0.874049 2.582435 0.602779 13 1 0 0.205480 1.116706 1.415578 14 6 0 0.835802 -1.507470 0.631129 15 1 0 0.859792 -2.586887 0.599553 16 1 0 0.208606 -1.118520 1.421603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082837 0.000000 3 H 1.081036 1.806094 0.000000 4 C 1.327381 2.123657 2.125800 0.000000 5 H 2.125800 3.099696 2.524056 1.081036 0.000000 6 H 2.123663 2.514270 3.099701 1.082838 1.806091 7 C 3.769610 3.101132 4.575193 4.019523 4.963259 8 C 4.022115 3.650805 4.965451 3.771740 4.576581 9 H 4.451929 3.606388 5.261588 4.791514 5.801128 10 H 4.799723 4.362768 5.808626 4.459295 5.267491 11 C 3.916116 3.904922 4.784928 3.367774 3.911614 12 H 4.616310 4.736365 5.498361 3.801405 4.145863 13 H 3.543267 3.703889 4.235919 3.097444 3.509043 14 C 3.369078 2.771697 3.913449 3.917794 4.787297 15 H 3.798979 3.067628 4.144543 4.614754 5.498073 16 H 3.107019 2.855348 3.518319 3.553442 4.246476 6 7 8 9 10 6 H 0.000000 7 C 3.647539 0.000000 8 C 3.103623 1.468312 0.000000 9 H 4.353384 1.094492 2.162733 0.000000 10 H 3.614359 2.162728 1.094492 2.369731 0.000000 11 C 2.771898 2.490751 1.335406 3.405173 2.112082 12 H 3.072506 3.480748 2.127297 4.289316 2.479575 13 H 2.848052 2.799663 2.134520 3.859240 3.097916 14 C 3.905935 1.335408 2.490747 2.112082 3.405157 15 H 4.734097 2.127301 3.480747 2.479578 4.289293 16 H 3.712882 2.134515 2.799662 3.097907 3.859235 11 12 13 14 15 11 C 0.000000 12 H 1.080145 0.000000 13 H 1.081452 1.804436 0.000000 14 C 3.010623 4.090182 2.810510 0.000000 15 H 4.090196 5.169343 3.848457 1.080145 0.000000 16 H 2.810492 3.848422 2.235236 1.081437 1.804415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095617 2.0185386 1.5149678 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3113700713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.714633453370E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275939 -0.000000212 -0.000003002 2 1 0.000001083 0.000001052 0.000044691 3 1 -0.000047444 0.000000977 -0.000045311 4 6 -0.000278679 0.000002073 -0.000007145 5 1 -0.000047891 -0.000000855 -0.000045974 6 1 0.000000616 -0.000000854 0.000043986 7 6 0.000179334 -0.000000555 0.000030759 8 6 0.000190758 -0.000000305 0.000040764 9 1 0.000019666 -0.000000023 0.000006246 10 1 0.000023380 -0.000000052 0.000009441 11 6 0.000102045 -0.000000528 -0.000030299 12 1 0.000009497 -0.000000026 -0.000001779 13 1 0.000001508 0.000000092 -0.000008298 14 6 0.000108581 -0.000000530 -0.000025884 15 1 0.000008624 -0.000000066 -0.000002660 16 1 0.000004863 -0.000000188 -0.000005535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278679 RMS 0.000073997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005141328 Magnitude of analytic gradient = 0.0005126678 Magnitude of difference = 0.0000064989 Angle between gradients (degrees)= 0.7066 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847487850 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.97218 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267675 -0.658200 -0.422180 2 1 0 -1.472824 -1.254337 -0.854313 3 1 0 -3.059548 -1.253806 0.011526 4 6 0 -2.264338 0.669167 -0.424453 5 1 0 -3.053203 1.270250 0.007205 6 1 0 -1.466562 1.259806 -0.858709 7 6 0 1.525172 -0.737684 -0.221948 8 6 0 1.531891 0.730621 -0.218847 9 1 0 2.145979 -1.189597 -1.001902 10 1 0 2.164311 1.180075 -0.990875 11 6 0 0.848181 1.503104 0.629175 12 1 0 0.881587 2.582400 0.601746 13 1 0 0.206613 1.116732 1.409379 14 6 0 0.843022 -1.507506 0.629733 15 1 0 0.866507 -2.586937 0.597686 16 1 0 0.212960 -1.118649 1.417987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083469 0.000000 3 H 1.081624 1.807587 0.000000 4 C 1.327372 2.123944 2.126090 0.000000 5 H 2.126110 3.100540 2.524067 1.081637 0.000000 6 H 2.123931 2.514154 3.100509 1.083457 1.807580 7 C 3.798960 3.107216 4.619583 4.047299 5.004581 8 C 4.050540 3.656800 5.007229 3.802290 4.622271 9 H 4.483169 3.622390 5.303647 4.820721 5.839575 10 H 4.831684 4.378785 5.849555 4.493862 5.312886 11 C 3.935116 3.897599 4.822073 3.390185 3.957507 12 H 4.633331 4.731163 5.531490 3.822354 4.190202 13 H 3.553462 3.683310 4.270978 3.109478 3.551909 14 C 3.391795 2.762178 3.959368 3.937626 4.825353 15 H 3.818802 3.058855 4.187449 4.631325 5.530885 16 H 3.122784 2.832600 3.564507 3.567615 4.285436 6 7 8 9 10 6 H 0.000000 7 C 3.653205 0.000000 8 C 3.111299 1.468324 0.000000 9 H 4.366982 1.094511 2.162757 0.000000 10 H 3.634153 2.162764 1.094528 2.369769 0.000000 11 C 2.762431 2.490755 1.335414 3.405192 2.112134 12 H 3.065287 3.480752 2.127287 4.289328 2.479584 13 H 2.822092 2.799765 2.134611 3.859349 3.098034 14 C 3.899699 1.335408 2.490751 2.112107 3.405182 15 H 4.728819 2.127293 3.480755 2.479575 4.289313 16 H 3.696104 2.134578 2.799751 3.097977 3.859342 11 12 13 14 15 11 C 0.000000 12 H 1.080161 0.000000 13 H 1.081485 1.804451 0.000000 14 C 3.010614 4.090183 2.810603 0.000000 15 H 4.090203 5.169361 3.848567 1.080162 0.000000 16 H 2.810572 3.848516 2.235406 1.081449 1.804408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181509 1.9908275 1.4981663 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1327736258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000401 0.000001 -0.000055 Rot= 1.000000 -0.000004 0.000219 0.000002 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.714181702934E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.44D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248699 -0.000196318 -0.000002843 2 1 -0.000255966 0.000133739 0.000180075 3 1 0.000213318 0.000131602 -0.000180909 4 6 -0.000255953 0.000198243 -0.000006855 5 1 0.000216038 -0.000138247 -0.000183801 6 1 -0.000252952 -0.000126524 0.000176750 7 6 0.000150307 -0.000004835 0.000028699 8 6 0.000162457 0.000011733 0.000046639 9 1 0.000013366 0.000000351 0.000007293 10 1 0.000012859 -0.000003325 0.000018517 11 6 0.000101994 -0.000013892 -0.000033533 12 1 0.000008672 -0.000001151 -0.000000810 13 1 0.000009651 0.000002295 -0.000016449 14 6 0.000108279 0.000006087 -0.000024166 15 1 0.000008036 0.000000558 -0.000002660 16 1 0.000008594 -0.000000315 -0.000005947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255966 RMS 0.000121195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579289230 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267265 -0.658200 -0.422066 2 1 0 -1.471826 -1.254323 -0.851678 3 1 0 -3.059747 -1.253810 0.009075 4 6 0 -2.263926 0.669166 -0.424339 5 1 0 -3.053398 1.270227 0.004754 6 1 0 -1.465562 1.259816 -0.856078 7 6 0 1.524825 -0.737684 -0.222105 8 6 0 1.531511 0.730622 -0.219025 9 1 0 2.145399 -1.189595 -1.002238 10 1 0 2.163601 1.180075 -0.991293 11 6 0 0.848119 1.503108 0.629226 12 1 0 0.881473 2.582405 0.601750 13 1 0 0.206914 1.116741 1.409702 14 6 0 0.842939 -1.507510 0.629771 15 1 0 0.866422 -2.586942 0.597710 16 1 0 0.213138 -1.118660 1.418231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082890 0.000000 3 H 1.081046 1.806208 0.000000 4 C 1.327373 2.123641 2.125797 0.000000 5 H 2.125797 3.099710 2.524049 1.081046 0.000000 6 H 2.123648 2.514151 3.099715 1.082891 1.806202 7 C 3.798190 3.105350 4.619321 4.046573 5.004328 8 C 4.049784 3.655174 5.006960 3.801483 4.621974 9 H 4.482252 3.620937 5.302869 4.819866 5.838857 10 H 4.830720 4.377456 5.848752 4.492823 5.311998 11 C 3.934728 3.895979 4.822510 3.389732 3.958035 12 H 4.632955 4.729795 5.531819 3.821895 4.190636 13 H 3.553498 3.681569 4.272275 3.109514 3.553459 14 C 3.391320 2.759879 3.959871 3.937217 4.825755 15 H 3.818374 3.056797 4.187903 4.630972 5.531215 16 H 3.122677 2.830194 3.565916 3.567524 4.286602 6 7 8 9 10 6 H 0.000000 7 C 3.651621 0.000000 8 C 3.109394 1.468324 0.000000 9 H 4.365778 1.094506 2.162756 0.000000 10 H 3.632556 2.162750 1.094507 2.369765 0.000000 11 C 2.760152 2.490751 1.335398 3.405181 2.112090 12 H 3.063181 3.480751 2.127280 4.289320 2.479550 13 H 2.819823 2.799745 2.134571 3.859321 3.097969 14 C 3.898079 1.335400 2.490747 2.112090 3.405160 15 H 4.727494 2.127286 3.480751 2.479555 4.289291 16 H 3.694274 2.134565 2.799742 3.097957 3.859313 11 12 13 14 15 11 C 0.000000 12 H 1.080162 0.000000 13 H 1.081465 1.804436 0.000000 14 C 3.010622 4.090192 2.810607 0.000000 15 H 4.090212 5.169370 3.848577 1.080163 0.000000 16 H 2.810587 3.848531 2.235425 1.081445 1.804408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182821 1.9915240 1.4985403 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1427425287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.714173428581E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252880 0.000000022 -0.000007266 2 1 -0.000002069 0.000000995 0.000038681 3 1 -0.000040239 0.000000858 -0.000039747 4 6 -0.000257051 0.000002122 -0.000013555 5 1 -0.000040916 -0.000000802 -0.000040757 6 1 -0.000002772 -0.000000682 0.000037617 7 6 0.000155093 -0.000000460 0.000023438 8 6 0.000170470 -0.000000310 0.000037039 9 1 0.000015557 -0.000000001 0.000003977 10 1 0.000020567 -0.000000035 0.000008300 11 6 0.000099209 -0.000000744 -0.000020529 12 1 0.000009420 -0.000000050 -0.000000801 13 1 0.000002338 0.000000043 -0.000006681 14 6 0.000108137 -0.000000678 -0.000014737 15 1 0.000008257 -0.000000073 -0.000002015 16 1 0.000006878 -0.000000204 -0.000002964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257051 RMS 0.000067385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004678843 Magnitude of analytic gradient = 0.0004668548 Magnitude of difference = 0.0000055797 Angle between gradients (degrees)= 0.6723 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.859220069 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.23329 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285392 -0.658108 -0.422760 2 1 0 -1.474405 -1.254131 -0.823977 3 1 0 -3.093173 -1.253775 -0.019649 4 6 0 -2.282443 0.669252 -0.425611 5 1 0 -3.087564 1.270264 -0.025067 6 1 0 -1.468907 1.259917 -0.829522 7 6 0 1.535701 -0.737714 -0.220535 8 6 0 1.543793 0.730594 -0.216221 9 1 0 2.157811 -1.189589 -0.999485 10 1 0 2.181503 1.180066 -0.983894 11 6 0 0.855268 1.503039 0.627912 12 1 0 0.889781 2.582341 0.601431 13 1 0 0.208610 1.116728 1.403944 14 6 0 0.850917 -1.507566 0.628983 15 1 0 0.873476 -2.587008 0.596080 16 1 0 0.219826 -1.118834 1.416471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083476 0.000000 3 H 1.081587 1.807583 0.000000 4 C 1.327366 2.123917 2.126058 0.000000 5 H 2.126090 3.100502 2.524052 1.081606 0.000000 6 H 2.123893 2.514061 3.100449 1.083453 1.807569 7 C 3.827269 3.113128 4.661883 4.074290 5.044281 8 C 4.078457 3.663062 5.047556 3.832453 4.666611 9 H 4.511889 3.637026 5.342007 4.847729 5.874890 10 H 4.862809 4.395060 5.888597 4.527629 5.356357 11 C 3.954518 3.890674 4.858966 3.413260 4.003310 12 H 4.650935 4.726487 5.564661 3.844181 4.234775 13 H 3.564679 3.662942 4.306701 3.122956 3.595888 14 C 3.415286 2.753623 4.005119 3.958364 4.863718 15 H 3.838899 3.050519 4.229768 4.648323 5.563651 16 H 3.141840 2.812175 3.613394 3.584951 4.327200 6 7 8 9 10 6 H 0.000000 7 C 3.659108 0.000000 8 C 3.119725 1.468337 0.000000 9 H 4.379732 1.094520 2.162781 0.000000 10 H 3.654546 2.162790 1.094541 2.369825 0.000000 11 C 2.754090 2.490749 1.335403 3.405186 2.112139 12 H 3.059385 3.480748 2.127264 4.289323 2.479551 13 H 2.796952 2.799832 2.134654 3.859398 3.098079 14 C 3.894584 1.335396 2.490744 2.112106 3.405172 15 H 4.724186 2.127273 3.480753 2.479541 4.289301 16 H 3.681680 2.134613 2.799814 3.098006 3.859388 11 12 13 14 15 11 C 0.000000 12 H 1.080178 0.000000 13 H 1.081493 1.804451 0.000000 14 C 3.010608 4.090184 2.810701 0.000000 15 H 4.090212 5.169378 3.848682 1.080180 0.000000 16 H 2.810664 3.848614 2.235625 1.081446 1.804393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258315 1.9637330 1.4817783 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9587432868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= -0.000392 0.000001 -0.000052 Rot= 1.000000 -0.000006 0.000198 0.000003 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.713770891571E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220874 -0.000181070 -0.000005961 2 1 -0.000245100 0.000125662 0.000156681 3 1 0.000203894 0.000119748 -0.000155556 4 6 -0.000233219 0.000183438 -0.000011890 5 1 0.000209089 -0.000129430 -0.000160120 6 1 -0.000239467 -0.000115223 0.000151568 7 6 0.000127507 -0.000000916 0.000017183 8 6 0.000144952 0.000009903 0.000041968 9 1 0.000010819 -0.000000044 0.000002650 10 1 0.000010879 -0.000003645 0.000017443 11 6 0.000094216 -0.000012081 -0.000024014 12 1 0.000008287 -0.000001304 0.000000299 13 1 0.000009388 0.000002461 -0.000015207 14 6 0.000103504 0.000001975 -0.000011306 15 1 0.000007334 0.000000594 -0.000002224 16 1 0.000008789 -0.000000068 -0.000001515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245100 RMS 0.000110960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000383 at pt 40 Maximum DWI gradient std dev = 0.574326762 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285006 -0.658108 -0.422647 2 1 0 -1.473504 -1.254112 -0.821386 3 1 0 -3.093322 -1.253788 -0.022054 4 6 0 -2.282053 0.669251 -0.425498 5 1 0 -3.087707 1.270235 -0.027474 6 1 0 -1.468001 1.259937 -0.826937 7 6 0 1.535390 -0.737713 -0.220676 8 6 0 1.543432 0.730594 -0.216396 9 1 0 2.157319 -1.189585 -0.999771 10 1 0 2.180816 1.180065 -0.984311 11 6 0 0.855210 1.503045 0.627959 12 1 0 0.889660 2.582347 0.601423 13 1 0 0.208909 1.116739 1.404263 14 6 0 0.850826 -1.507570 0.629009 15 1 0 0.873398 -2.587013 0.596103 16 1 0 0.219942 -1.118847 1.416667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082935 0.000000 3 H 1.081057 1.806306 0.000000 4 C 1.327366 2.123630 2.125795 0.000000 5 H 2.125794 3.099722 2.524036 1.081057 0.000000 6 H 2.123639 2.514060 3.099728 1.082933 1.806293 7 C 3.826559 3.111424 4.661625 4.073619 5.044027 8 C 4.077742 3.661554 5.047280 3.831688 4.666300 9 H 4.511074 3.635775 5.341281 4.846967 5.874213 10 H 4.861884 4.393838 5.887793 4.526633 5.355465 11 C 3.954151 3.889141 4.859377 3.412829 4.003796 12 H 4.650567 4.725182 5.564962 3.843731 4.235162 13 H 3.564729 3.661279 4.307959 3.123006 3.597375 14 C 3.414822 2.751436 4.005570 3.957963 4.864074 15 H 3.838494 3.048582 4.230185 4.647988 5.563952 16 H 3.141674 2.809793 3.614670 3.584807 4.328256 6 7 8 9 10 6 H 0.000000 7 C 3.657665 0.000000 8 C 3.117963 1.468336 0.000000 9 H 4.378696 1.094520 2.162781 0.000000 10 H 3.653083 2.162773 1.094521 2.369817 0.000000 11 C 2.751932 2.490747 1.335389 3.405180 2.112099 12 H 3.057376 3.480749 2.127259 4.289318 2.479522 13 H 2.794778 2.799816 2.134619 3.859380 3.098018 14 C 3.893049 1.335392 2.490742 2.112099 3.405152 15 H 4.722945 2.127268 3.480750 2.479531 4.289280 16 H 3.679880 2.134610 2.799813 3.098001 3.859368 11 12 13 14 15 11 C 0.000000 12 H 1.080178 0.000000 13 H 1.081474 1.804434 0.000000 14 C 3.010618 4.090195 2.810707 0.000000 15 H 4.090222 5.169388 3.848694 1.080180 0.000000 16 H 2.810683 3.848634 2.235647 1.081446 1.804395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259557 1.9643770 1.4821254 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9680362783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\456.chk" B after Tr= 0.000011 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.713763717264E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226552 0.000000324 -0.000008944 2 1 -0.000003852 0.000001032 0.000033905 3 1 -0.000033806 0.000000768 -0.000034913 4 6 -0.000232931 0.000002352 -0.000018458 5 1 -0.000034838 -0.000000810 -0.000036444 6 1 -0.000004915 -0.000000529 0.000032302 7 6 0.000129714 -0.000000372 0.000015102 8 6 0.000151276 -0.000000339 0.000034311 9 1 0.000011299 0.000000038 0.000001553 10 1 0.000018349 -0.000000027 0.000007645 11 6 0.000092782 -0.000001013 -0.000013225 12 1 0.000009197 -0.000000082 0.000000113 13 1 0.000002361 -0.000000006 -0.000005683 14 6 0.000105555 -0.000000994 -0.000005193 15 1 0.000007590 -0.000000091 -0.000001613 16 1 0.000008771 -0.000000251 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232931 RMS 0.000060381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000109 Magnitude of corrector gradient = 0.0004191165 Magnitude of analytic gradient = 0.0004183329 Magnitude of difference = 0.0000050985 Angle between gradients (degrees)= 0.6894 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000428 at pt 168 Maximum DWI gradient std dev = 0.864739376 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49444 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001475 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49444 2 -0.04144 -11.23329 3 -0.04140 -10.97218 4 -0.04135 -10.71112 5 -0.04129 -10.45011 6 -0.04123 -10.18908 7 -0.04116 -9.92799 8 -0.04109 -9.66682 9 -0.04102 -9.40559 10 -0.04094 -9.14434 11 -0.04086 -8.88312 12 -0.04078 -8.62195 13 -0.04069 -8.36081 14 -0.04060 -8.09969 15 -0.04049 -7.83855 16 -0.04037 -7.57736 17 -0.04024 -7.31614 18 -0.04008 -7.05489 19 -0.03989 -6.79361 20 -0.03967 -6.53232 21 -0.03941 -6.27101 22 -0.03910 -6.00970 23 -0.03874 -5.74839 24 -0.03832 -5.48707 25 -0.03782 -5.22576 26 -0.03724 -4.96445 27 -0.03657 -4.70314 28 -0.03578 -4.44183 29 -0.03487 -4.18051 30 -0.03382 -3.91919 31 -0.03261 -3.65787 32 -0.03122 -3.39654 33 -0.02965 -3.13521 34 -0.02788 -2.87388 35 -0.02589 -2.61255 36 -0.02368 -2.35123 37 -0.02124 -2.08990 38 -0.01858 -1.82859 39 -0.01570 -1.56729 40 -0.01264 -1.30601 41 -0.00946 -1.04476 42 -0.00628 -0.78354 43 -0.00331 -0.52234 44 -0.00099 -0.26116 45 0.00000 0.00000 46 -0.00132 0.26130 47 -0.00557 0.52258 48 -0.01250 0.78388 49 -0.02128 1.04516 50 -0.03116 1.30644 51 -0.04160 1.56772 52 -0.05223 1.82901 53 -0.06276 2.09031 54 -0.07291 2.35161 55 -0.08245 2.61292 56 -0.09111 2.87422 57 -0.09859 3.13552 58 -0.10461 3.39676 59 -0.10886 3.65771 60 -0.11120 3.91562 61 -0.11225 4.16604 62 -0.11300 4.42669 63 -0.11358 4.68799 64 -0.11401 4.94932 65 -0.11432 5.21067 66 -0.11452 5.47202 67 -0.11462 5.73339 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285006 -0.658108 -0.422647 2 1 0 -1.473504 -1.254112 -0.821386 3 1 0 -3.093322 -1.253788 -0.022054 4 6 0 -2.282053 0.669251 -0.425498 5 1 0 -3.087707 1.270235 -0.027474 6 1 0 -1.468001 1.259937 -0.826937 7 6 0 1.535390 -0.737713 -0.220676 8 6 0 1.543432 0.730594 -0.216396 9 1 0 2.157319 -1.189585 -0.999771 10 1 0 2.180816 1.180065 -0.984311 11 6 0 0.855210 1.503045 0.627959 12 1 0 0.889660 2.582347 0.601423 13 1 0 0.208909 1.116739 1.404263 14 6 0 0.850826 -1.507570 0.629009 15 1 0 0.873398 -2.587013 0.596103 16 1 0 0.219942 -1.118847 1.416667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082935 0.000000 3 H 1.081057 1.806306 0.000000 4 C 1.327366 2.123630 2.125795 0.000000 5 H 2.125794 3.099722 2.524036 1.081057 0.000000 6 H 2.123639 2.514060 3.099728 1.082933 1.806293 7 C 3.826559 3.111424 4.661625 4.073619 5.044027 8 C 4.077742 3.661554 5.047280 3.831688 4.666300 9 H 4.511074 3.635775 5.341281 4.846967 5.874213 10 H 4.861884 4.393838 5.887793 4.526633 5.355465 11 C 3.954151 3.889141 4.859377 3.412829 4.003796 12 H 4.650567 4.725182 5.564962 3.843731 4.235162 13 H 3.564729 3.661279 4.307959 3.123006 3.597375 14 C 3.414822 2.751436 4.005570 3.957963 4.864074 15 H 3.838494 3.048582 4.230185 4.647988 5.563952 16 H 3.141674 2.809793 3.614670 3.584807 4.328256 6 7 8 9 10 6 H 0.000000 7 C 3.657665 0.000000 8 C 3.117963 1.468336 0.000000 9 H 4.378696 1.094520 2.162781 0.000000 10 H 3.653083 2.162773 1.094521 2.369817 0.000000 11 C 2.751932 2.490747 1.335389 3.405180 2.112099 12 H 3.057376 3.480749 2.127259 4.289318 2.479522 13 H 2.794778 2.799816 2.134619 3.859380 3.098018 14 C 3.893049 1.335392 2.490742 2.112099 3.405152 15 H 4.722945 2.127268 3.480750 2.479531 4.289280 16 H 3.679880 2.134610 2.799813 3.098001 3.859368 11 12 13 14 15 11 C 0.000000 12 H 1.080178 0.000000 13 H 1.081474 1.804434 0.000000 14 C 3.010618 4.090195 2.810707 0.000000 15 H 4.090222 5.169388 3.848694 1.080180 0.000000 16 H 2.810683 3.848634 2.235647 1.081446 1.804395 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259557 1.9643770 1.4821254 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62068 -0.58440 -0.55037 -0.52669 Alpha occ. eigenvalues -- -0.52077 -0.45568 -0.43938 -0.43829 -0.43669 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288510 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851822 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859958 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288648 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859947 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851807 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.114537 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.114557 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862933 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862930 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.324472 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852574 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.845108 0.000000 0.000000 0.000000 14 C 0.000000 4.324421 0.000000 0.000000 15 H 0.000000 0.000000 0.852579 0.000000 16 H 0.000000 0.000000 0.000000 0.845195 Mulliken charges: 1 1 C -0.288510 2 H 0.148178 3 H 0.140042 4 C -0.288648 5 H 0.140053 6 H 0.148193 7 C -0.114537 8 C -0.114557 9 H 0.137067 10 H 0.137070 11 C -0.324472 12 H 0.147426 13 H 0.154892 14 C -0.324421 15 H 0.147421 16 H 0.154805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000290 4 C -0.000402 7 C 0.022529 8 C 0.022513 11 C -0.022154 14 C -0.022196 APT charges: 1 1 C -0.288510 2 H 0.148178 3 H 0.140042 4 C -0.288648 5 H 0.140053 6 H 0.148193 7 C -0.114537 8 C -0.114557 9 H 0.137067 10 H 0.137070 11 C -0.324472 12 H 0.147426 13 H 0.154892 14 C -0.324421 15 H 0.147421 16 H 0.154805 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000290 4 C -0.000402 7 C 0.022529 8 C 0.022513 11 C -0.022154 14 C -0.022196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= -0.0004 Z= -0.0384 Tot= 0.0949 N-N= 1.329680362783D+02 E-N=-2.239841648360D+02 KE=-2.079571288937D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.005 0.054 52.732 -15.582 -0.011 24.010 This type of calculation cannot be archived. PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 5 minutes 44.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 15 13:23:18 2017.