Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10016. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=75,recorrect=never,calcall,phase=(1,2)) pm6 geom=conn ectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=75,44=3,57=2,71=1,101=1,102=2,131=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=75,44=3,71=1,101=1,102=2,131=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=75,44=3,71=1,101=1,102=2,131=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 -1.45609 -0.69163 -0.25404 C -1.45687 0.6901 -0.25393 C 0.37887 1.41043 0.50972 C 1.25977 0.70621 -0.28517 C 1.26066 -0.7049 -0.28506 C 0.38045 -1.41003 0.50973 H -1.9835 -1.24816 0.51053 H -1.2936 1.24251 -1.17143 H 0.26447 2.48077 0.40083 H 1.84553 1.22382 -1.04433 H 1.84716 -1.22189 -1.04408 H 0.06482 -1.04015 1.48029 H 0.06383 1.04034 1.48041 H -1.98465 1.24587 0.51094 H -1.2921 -1.24367 -1.17163 H 0.26736 -2.48052 0.40097 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 = 75 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 -1.456087 -0.691630 -0.254041 2 6 0 -1.456867 0.690102 -0.253929 3 6 0 0.378865 1.410430 0.509717 4 6 0 1.259766 0.706214 -0.285165 5 6 0 1.260656 -0.704904 -0.285057 6 6 0 0.380445 -1.410034 0.509727 7 1 0 -1.983496 -1.248160 0.510525 8 1 0 -1.293600 1.242509 -1.171434 9 1 0 0.264474 2.480768 0.400827 10 1 0 1.845534 1.223822 -1.044333 11 1 0 1.847161 -1.221893 -1.044078 12 1 0 0.064816 -1.040149 1.480290 13 1 0 0.063834 1.040342 1.480414 14 1 0 -1.984654 1.245870 0.510938 15 1 0 -1.292099 -1.243668 -1.171634 16 1 0 0.267360 -2.480517 0.400970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381732 0.000000 3 C 2.892928 2.114696 0.000000 4 C 3.054635 2.716860 1.379762 0.000000 5 C 2.716952 3.054823 2.425667 1.411118 0.000000 6 C 2.114780 2.893001 2.820464 2.425606 1.379732 7 H 1.082796 2.149090 3.556522 3.869296 3.384169 8 H 2.146836 1.083340 2.377311 2.755497 3.332012 9 H 3.667873 2.568697 1.081927 2.147145 3.407539 10 H 3.897976 3.437361 2.144997 1.089669 2.153733 11 H 3.437555 3.898290 3.391061 2.153736 1.089669 12 H 2.332920 2.883887 2.654426 2.755816 2.158442 13 H 2.884133 2.333055 1.085570 2.158510 2.755931 14 H 2.149065 1.082801 2.369241 3.383972 3.869259 15 H 1.083335 2.146811 3.558553 3.331649 2.755511 16 H 2.568935 3.668062 3.894063 3.407478 2.147108 6 7 8 9 10 6 C 0.000000 7 H 2.369477 0.000000 8 H 3.558752 3.083565 0.000000 9 H 3.894053 4.355492 2.536313 0.000000 10 H 3.390986 4.815574 3.141762 2.483576 0.000000 11 H 2.144986 4.134176 3.994230 4.278124 2.445716 12 H 1.085555 2.275806 3.753327 3.688084 3.830175 13 H 2.654584 3.220169 2.985933 1.811240 3.095556 14 H 3.556335 2.494030 1.818775 2.568204 4.133968 15 H 2.377405 1.818711 2.486177 4.332087 3.993677 16 H 1.081920 2.568474 4.332433 4.961286 4.278044 11 12 13 14 15 11 H 0.000000 12 H 3.095516 0.000000 13 H 3.830277 2.080491 0.000000 14 H 4.815676 3.219605 2.275616 0.000000 15 H 3.141926 2.985857 3.753480 3.083582 0.000000 16 H 2.483560 1.811247 3.688234 4.355413 2.536689 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): 4.3992065 3.8661589 2.4556747 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 144.0469918787 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) = 0.112860194824 A.U. after 15 cycles NFock= 14 Conv=0.89D-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=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-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=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280331 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280313 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153903 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153911 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268437 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862550 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850794 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850798 0.000000 0.000000 0.000000 14 H 0.000000 0.862551 0.000000 0.000000 15 H 0.000000 0.000000 0.856152 0.000000 16 H 0.000000 0.000000 0.000000 0.865341 Mulliken charges: 1 1 C -0.280331 2 C -0.280313 3 C -0.268437 4 C -0.153903 5 C -0.153911 6 C -0.268437 7 H 0.137450 8 H 0.143854 9 H 0.134659 10 H 0.137502 11 H 0.137503 12 H 0.149206 13 H 0.149202 14 H 0.137449 15 H 0.143848 16 H 0.134659 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000967 2 C 0.000990 3 C 0.015424 4 C -0.016401 5 C -0.016407 6 C 0.015428 APT charges: 1 1 C -0.280331 2 C -0.280313 3 C -0.268437 4 C -0.153903 5 C -0.153911 6 C -0.268437 7 H 0.137450 8 H 0.143854 9 H 0.134659 10 H 0.137502 11 H 0.137503 12 H 0.149206 13 H 0.149202 14 H 0.137449 15 H 0.143848 16 H 0.134659 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000967 2 C 0.000990 3 C 0.015424 4 C -0.016401 5 C -0.016407 6 C 0.015428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0001 Z= 0.1477 Tot= 0.5518 N-N= 1.440469918787D+02 E-N=-2.461439763338D+02 KE=-2.102708402056D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 -0.006 60.147 -7.643 -0.004 24.972 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 -0.000008649 -0.000033656 -0.000010632 2 6 0.000006320 0.000029609 0.000008844 3 6 -0.000007111 0.000007526 0.000005056 4 6 0.000014447 -0.000008014 -0.000000252 5 6 0.000013080 0.000030497 -0.000030949 6 6 -0.000018633 -0.000019335 0.000026894 7 1 0.000013941 0.000004486 0.000010162 8 1 0.000003175 0.000001740 0.000004019 9 1 0.000004353 -0.000001460 -0.000000221 10 1 -0.000000550 -0.000000622 -0.000000982 11 1 -0.000000372 0.000000725 -0.000001704 12 1 -0.000012813 -0.000001228 0.000001826 13 1 -0.000008476 -0.000002461 -0.000010177 14 1 -0.000000977 -0.000002930 -0.000000906 15 1 0.000005779 -0.000004399 0.000000333 16 1 -0.000003514 -0.000000479 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033656 RMS 0.000012098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 1 2 0 0 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 -1.466494 -0.698936 -0.243293 2 6 0 -1.467281 0.697399 -0.243181 3 6 0 0.334998 1.405546 0.509444 4 6 0 1.234817 0.700358 -0.283159 5 6 0 1.235698 -0.699072 -0.283051 6 6 0 0.336574 -1.405194 0.509454 7 1 0 -2.020324 -1.245505 0.510419 8 1 0 -1.330221 1.239827 -1.171430 9 1 0 0.232701 2.477568 0.401634 10 1 0 1.824197 1.226464 -1.033389 11 1 0 1.825816 -1.224554 -1.033139 12 1 0 0.051556 -1.044054 1.493538 13 1 0 0.050563 1.044237 1.493652 14 1 0 -2.021480 1.243180 0.510838 15 1 0 -1.328714 -1.241022 -1.171630 16 1 0 0.235575 -2.477345 0.401773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396335 0.000000 3 C 2.870684 2.077529 0.000000 4 C 3.042481 2.702395 1.391109 0.000000 5 C 2.702484 3.042666 2.422545 1.399430 0.000000 6 C 2.077614 2.870758 2.810740 2.422483 1.391078 7 H 1.083304 2.156071 3.546211 3.874544 3.395565 8 H 2.153790 1.083818 2.371868 2.767576 3.336539 9 H 3.659696 2.544548 1.082275 2.152128 3.400858 10 H 3.893592 3.426101 2.151771 1.089497 2.148727 11 H 3.426286 3.893896 3.394043 2.148729 1.089497 12 H 2.332416 2.890626 2.655055 2.756761 2.162747 13 H 2.890863 2.332538 1.086330 2.162814 2.756872 14 H 2.156047 1.083308 2.362065 3.395372 3.874507 15 H 1.083813 2.153764 3.549404 3.336170 2.767579 16 H 2.544776 3.659875 3.885655 3.400795 2.152088 6 7 8 9 10 6 C 0.000000 7 H 2.362302 0.000000 8 H 3.549608 3.079242 0.000000 9 H 3.885647 4.353071 2.539540 0.000000 10 H 3.393967 4.824346 3.157465 2.481413 0.000000 11 H 2.151759 4.144370 4.006603 4.278118 2.451019 12 H 1.086314 2.302129 3.771933 3.691462 3.831823 13 H 2.655213 3.240099 3.007904 1.811109 3.092720 14 H 3.546027 2.488685 1.818757 2.572347 4.144170 15 H 2.371957 1.818690 2.480850 4.329098 4.006051 16 H 1.082268 2.572609 4.329441 4.954914 4.278038 11 12 13 14 15 11 H 0.000000 12 H 3.092681 0.000000 13 H 3.831920 2.088291 0.000000 14 H 4.824444 3.239540 2.301926 0.000000 15 H 3.157612 3.007834 3.772074 3.079267 0.000000 16 H 2.481396 1.811115 3.691608 4.352987 2.539900 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): 4.4150127 3.9046213 2.4736940 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 144.1644731568 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.050549 -0.000024 0.008198 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) = 0.111550118408 A.U. after 14 cycles NFock= 13 Conv=0.58D-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=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-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 0.013997590 -0.008185299 0.005649123 2 6 0.014004001 0.008195756 0.005669038 3 6 -0.015821886 -0.003670786 -0.003211159 4 6 0.002154368 -0.005702847 -0.002610880 5 6 0.002145156 0.005727498 -0.002641654 6 6 -0.015836476 0.003642201 -0.003189239 7 1 -0.000784669 0.000327951 -0.000473024 8 1 -0.000854887 -0.000319761 -0.000218854 9 1 -0.000251929 -0.000205782 -0.000173478 10 1 0.000441779 0.000180986 0.000567614 11 1 0.000441500 -0.000180281 0.000566542 12 1 0.001136998 -0.000424486 0.000479862 13 1 0.001140292 0.000422050 0.000467220 14 1 -0.000799297 -0.000327054 -0.000483644 15 1 -0.000851931 0.000316078 -0.000222601 16 1 -0.000260608 0.000203777 -0.000174865 ------------------------------------------------------------------- Cartesian Forces: Max 0.015836476 RMS 0.005073288 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 = 0.000020170 at pt 45 Maximum DWI gradient std dev = 0.028258511 at pt 34 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 -1.451064 -0.707612 -0.237034 2 6 0 -1.451851 0.706087 -0.236906 3 6 0 0.317709 1.401525 0.505645 4 6 0 1.237113 0.694190 -0.285958 5 6 0 1.237970 -0.692887 -0.285869 6 6 0 0.319278 -1.401197 0.505674 7 1 0 -2.032082 -1.242149 0.505122 8 1 0 -1.341607 1.236532 -1.175856 9 1 0 0.229862 2.475329 0.399490 10 1 0 1.830599 1.229258 -1.026045 11 1 0 1.832195 -1.227329 -1.025815 12 1 0 0.066230 -1.049132 1.502121 13 1 0 0.065228 1.049278 1.502172 14 1 0 -2.033378 1.239820 0.505441 15 1 0 -1.340086 -1.237758 -1.176064 16 1 0 0.232655 -2.475104 0.399602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413699 0.000000 3 C 2.851068 2.041166 0.000000 4 C 3.032118 2.689438 1.404373 0.000000 5 C 2.689518 3.032270 2.420731 1.387077 0.000000 6 C 2.041270 2.851134 2.802723 2.420692 1.404364 7 H 1.083562 2.164000 3.537023 3.881089 3.408900 8 H 2.161728 1.084045 2.368121 2.781340 3.341998 9 H 3.655378 2.522573 1.082608 2.157973 3.394641 10 H 3.891442 3.416274 2.159765 1.089152 2.143294 11 H 3.416441 3.891713 3.398516 2.143302 1.089151 12 H 2.333126 2.899927 2.657429 2.758145 2.167209 13 H 2.900111 2.333174 1.086688 2.167213 2.758179 14 H 2.163990 1.083570 2.356642 3.408833 3.881140 15 H 1.084042 2.161722 3.541503 3.341657 2.781314 16 H 2.522745 3.655499 3.879012 3.394606 2.157969 6 7 8 9 10 6 C 0.000000 7 H 2.356733 0.000000 8 H 3.541708 3.073485 0.000000 9 H 3.879011 4.352837 2.546732 0.000000 10 H 3.398463 4.834525 3.175750 2.479355 0.000000 11 H 2.159770 4.156515 4.020714 4.278860 2.456588 12 H 1.086687 2.331131 3.791810 3.696539 3.833495 13 H 2.657513 3.262431 3.030855 1.810148 3.088820 14 H 3.536943 2.481970 1.818054 2.580691 4.156427 15 H 2.368215 1.818038 2.474291 4.328293 4.020189 16 H 1.082604 2.580764 4.328581 4.950433 4.278808 11 12 13 14 15 11 H 0.000000 12 H 3.088826 0.000000 13 H 3.833514 2.098410 0.000000 14 H 4.834690 3.262059 2.331079 0.000000 15 H 3.175854 3.030838 3.791885 3.073517 0.000000 16 H 2.479372 1.810149 3.696614 4.352789 2.547011 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): 4.4259740 3.9383794 2.4887312 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 144.2407672338 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000204 -0.000001 0.000167 Rot= 1.000000 0.000000 0.000054 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) = 0.107292502373 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=3.64D-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=1.06D-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=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.58D-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 0.029504095 -0.016254188 0.012082165 2 6 0.029489507 0.016284271 0.012088205 3 6 -0.032912940 -0.007873636 -0.007432433 4 6 0.004048522 -0.010446494 -0.005165652 5 6 0.004022984 0.010456857 -0.005173683 6 6 -0.032918998 0.007836586 -0.007424152 7 1 -0.001757303 0.000645574 -0.000956173 8 1 -0.001760440 -0.000637261 -0.000541323 9 1 -0.000488086 -0.000406890 -0.000359127 10 1 0.001044272 0.000453824 0.001255232 11 1 0.001041980 -0.000451982 0.001253565 12 1 0.002350436 -0.000869741 0.001119061 13 1 0.002348049 0.000870367 0.001116794 14 1 -0.001760008 -0.000648153 -0.000960147 15 1 -0.001760236 0.000634242 -0.000541454 16 1 -0.000491835 0.000406624 -0.000360876 ------------------------------------------------------------------- Cartesian Forces: Max 0.032918998 RMS 0.010512985 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 = 0.000013478 at pt 17 Maximum DWI gradient std dev = 0.010508608 at pt 13 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.52257 # 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 -1.435457 -0.716127 -0.230603 2 6 0 -1.436252 0.714617 -0.230473 3 6 0 0.300332 1.397421 0.501614 4 6 0 1.239221 0.688836 -0.288684 5 6 0 1.240065 -0.687528 -0.288599 6 6 0 0.301898 -1.397113 0.501646 7 1 0 -2.043465 -1.238274 0.499485 8 1 0 -1.352481 1.232680 -1.179657 9 1 0 0.226844 2.472987 0.397262 10 1 0 1.837545 1.232329 -1.018012 11 1 0 1.839128 -1.230388 -1.017791 12 1 0 0.080716 -1.054446 1.509652 13 1 0 0.079702 1.054598 1.509690 14 1 0 -2.044775 1.235931 0.499789 15 1 0 -1.350960 -1.233923 -1.179865 16 1 0 0.229618 -2.472763 0.397366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430745 0.000000 3 C 2.831288 2.004469 0.000000 4 C 3.021787 2.676230 1.417101 0.000000 5 C 2.676304 3.021931 2.419618 1.376365 0.000000 6 C 2.004578 2.831354 2.794534 2.419582 1.417094 7 H 1.084131 2.171481 3.527077 3.887286 3.421399 8 H 2.169202 1.084600 2.363388 2.794014 3.347011 9 H 3.650740 2.500360 1.083112 2.163012 3.389082 10 H 3.889606 3.406756 2.167844 1.088713 2.138896 11 H 3.406911 3.889863 3.403215 2.138904 1.088712 12 H 2.332752 2.908404 2.660079 2.759561 2.170813 13 H 2.908573 2.332782 1.087393 2.170810 2.759582 14 H 2.171468 1.084137 2.350661 3.421349 3.887342 15 H 1.084596 2.169200 3.532436 3.346676 2.793978 16 H 2.500518 3.650848 3.872233 3.389052 2.163010 6 7 8 9 10 6 C 0.000000 7 H 2.350736 0.000000 8 H 3.532642 3.066364 0.000000 9 H 3.872234 4.351805 2.553293 0.000000 10 H 3.403166 4.844473 3.194119 2.477215 0.000000 11 H 2.167848 4.168540 4.034758 4.279816 2.462718 12 H 1.087390 2.359317 3.810168 3.701560 3.834694 13 H 2.660152 3.284145 3.052122 1.808583 3.083972 14 H 3.527010 2.474205 1.816542 2.588642 4.168470 15 H 2.363482 1.816535 2.466603 4.326427 4.034248 16 H 1.083108 2.588686 4.326701 4.945750 4.279770 11 12 13 14 15 11 H 0.000000 12 H 3.083981 0.000000 13 H 3.834698 2.109044 0.000000 14 H 4.844635 3.283803 2.359276 0.000000 15 H 3.194205 3.052115 3.810227 3.066398 0.000000 16 H 2.477234 1.808584 3.701623 4.351754 2.553547 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): 4.4372156 3.9732322 2.5036254 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 144.3271922465 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000157 0.000000 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) = 0.100370612252 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=9.20D-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=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-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 0.041974679 -0.021922581 0.017450546 2 6 0.041953406 0.021965401 0.017453059 3 6 -0.046274479 -0.011448260 -0.011353413 4 6 0.004990099 -0.012403689 -0.006880922 5 6 0.004962860 0.012413647 -0.006887027 6 6 -0.046283187 0.011397182 -0.011348157 7 1 -0.002369024 0.000977456 -0.001335359 8 1 -0.002316594 -0.000965428 -0.000664889 9 1 -0.000729977 -0.000572398 -0.000531329 10 1 0.001588302 0.000716308 0.001898754 11 1 0.001585969 -0.000713784 0.001896961 12 1 0.003170744 -0.001233680 0.001419664 13 1 0.003167598 0.001235783 0.001417172 14 1 -0.002370323 -0.000979903 -0.001337270 15 1 -0.002316612 0.000961824 -0.000664697 16 1 -0.000733461 0.000572123 -0.000533095 ------------------------------------------------------------------- Cartesian Forces: Max 0.046283187 RMS 0.014734766 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 = 0.000021085 at pt 28 Maximum DWI gradient std dev = 0.006500426 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78386 # 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 -1.419497 -0.724189 -0.223922 2 6 0 -1.420299 0.722696 -0.223791 3 6 0 0.282861 1.393039 0.497132 4 6 0 1.240970 0.684490 -0.291209 5 6 0 1.241806 -0.683179 -0.291126 6 6 0 0.284424 -1.392750 0.497166 7 1 0 -2.053898 -1.233861 0.493764 8 1 0 -1.362400 1.228300 -1.182605 9 1 0 0.223334 2.470424 0.394763 10 1 0 1.844940 1.235732 -1.009225 11 1 0 1.846514 -1.233780 -1.009011 12 1 0 0.094471 -1.059862 1.515920 13 1 0 0.093443 1.060024 1.515948 14 1 0 -2.055211 1.231509 0.494062 15 1 0 -1.360879 -1.229559 -1.182811 16 1 0 0.226094 -2.470201 0.394859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446885 0.000000 3 C 2.810800 1.967193 0.000000 4 C 3.011144 2.662397 1.428809 0.000000 5 C 2.662467 3.011282 2.419009 1.367670 0.000000 6 C 1.967304 2.810867 2.785790 2.418975 1.428801 7 H 1.085037 2.178176 3.515830 3.892610 3.432342 8 H 2.175902 1.085500 2.357019 2.804969 3.351175 9 H 3.645163 2.477638 1.083873 2.166956 3.384219 10 H 3.887742 3.397337 2.175763 1.088207 2.135804 11 H 3.397480 3.887986 3.407882 2.135810 1.088206 12 H 2.330627 2.915242 2.662732 2.760967 2.173403 13 H 2.915399 2.330643 1.088469 2.173398 2.760979 14 H 2.178162 1.085042 2.343648 3.432301 3.892669 15 H 1.085496 2.175902 3.521663 3.350845 2.804925 16 H 2.477785 3.645262 3.865011 3.384190 2.166955 6 7 8 9 10 6 C 0.000000 7 H 2.343717 0.000000 8 H 3.521869 3.057879 0.000000 9 H 3.865013 4.349404 2.558420 0.000000 10 H 3.407835 4.853742 3.212031 2.474924 0.000000 11 H 2.175767 4.179898 4.048346 4.280937 2.469513 12 H 1.088466 2.385491 3.826251 3.706280 3.835394 13 H 2.662797 3.304216 3.070827 1.806421 3.078167 14 H 3.515770 2.465371 1.814169 2.595485 4.179841 15 H 2.357111 1.814166 2.457860 4.323002 4.047848 16 H 1.083868 2.595512 4.323265 4.940626 4.280894 11 12 13 14 15 11 H 0.000000 12 H 3.078178 0.000000 13 H 3.835389 2.119886 0.000000 14 H 4.853899 3.303892 2.385450 0.000000 15 H 3.212101 3.070829 3.826296 3.057917 0.000000 16 H 2.474944 1.806422 3.706336 4.349351 2.558656 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): 4.4498869 4.0105087 2.5189856 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 144.4348790064 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000110 0.000000 0.000167 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) = 0.915950078940E-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=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-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=2.50D-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=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.09D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-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 0.050526884 -0.024445639 0.021337826 2 6 0.050501808 0.024497385 0.021338215 3 6 -0.054807069 -0.014271886 -0.014770413 4 6 0.004814306 -0.011837515 -0.007525211 5 6 0.004788793 0.011846886 -0.007530668 6 6 -0.054819286 0.014211989 -0.014766725 7 1 -0.002527103 0.001270086 -0.001558696 8 1 -0.002450602 -0.001254035 -0.000576779 9 1 -0.001001320 -0.000720841 -0.000700347 10 1 0.001978253 0.000928724 0.002429264 11 1 0.001976113 -0.000925731 0.002427480 12 1 0.003502793 -0.001455908 0.001368551 13 1 0.003499236 0.001458565 0.001366088 14 1 -0.002527181 -0.001272528 -0.001560006 15 1 -0.002450841 0.001250185 -0.000576502 16 1 -0.001004784 0.000720263 -0.000702075 ------------------------------------------------------------------- Cartesian Forces: Max 0.054819286 RMS 0.017438620 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 = 0.000018823 at pt 45 Maximum DWI gradient std dev = 0.004529457 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.04514 # 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 -1.403204 -0.731724 -0.216992 2 6 0 -1.404014 0.730248 -0.216862 3 6 0 0.265350 1.388373 0.492176 4 6 0 1.242331 0.681072 -0.293511 5 6 0 1.243159 -0.679758 -0.293429 6 6 0 0.266909 -1.388102 0.492210 7 1 0 -2.063062 -1.228964 0.488114 8 1 0 -1.371087 1.223445 -1.184602 9 1 0 0.219190 2.467620 0.391925 10 1 0 1.852653 1.239436 -0.999693 11 1 0 1.854219 -1.237472 -0.999485 12 1 0 0.107185 -1.065265 1.520807 13 1 0 0.106144 1.065437 1.520826 14 1 0 -2.064374 1.226603 0.488408 15 1 0 -1.369567 -1.224717 -1.184807 16 1 0 0.221937 -2.467400 0.392016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461972 0.000000 3 C 2.789588 1.929415 0.000000 4 C 3.000118 2.647912 1.439468 0.000000 5 C 2.647977 3.000251 2.418771 1.360831 0.000000 6 C 1.929528 2.789655 2.776476 2.418737 1.439461 7 H 1.086202 2.183997 3.503138 3.896768 3.441444 8 H 2.181739 1.086669 2.348768 2.813924 3.354199 9 H 3.638509 2.454359 1.084876 2.169884 3.379973 10 H 3.885704 3.387916 2.183433 1.087637 2.133915 11 H 3.388050 3.885937 3.412421 2.133921 1.087637 12 H 2.326471 2.920116 2.665227 2.762245 2.174973 13 H 2.920262 2.326475 1.089842 2.174966 2.762251 14 H 2.183982 1.086208 2.335337 3.441410 3.896827 15 H 1.086664 2.181740 3.509055 3.353872 2.813872 16 H 2.454495 3.638599 3.857318 3.379945 2.169883 6 7 8 9 10 6 C 0.000000 7 H 2.335403 0.000000 8 H 3.509260 3.048133 0.000000 9 H 3.857322 4.345419 2.561717 0.000000 10 H 3.412377 4.862035 3.229078 2.472496 0.000000 11 H 2.183438 4.190241 4.061155 4.282178 2.476908 12 H 1.089838 2.408988 3.839624 3.710552 3.835521 13 H 2.665286 3.322081 3.086505 1.803694 3.071414 14 H 3.503081 2.455567 1.810972 2.600788 4.190191 15 H 2.348858 1.810971 2.448163 4.317822 4.060667 16 H 1.084871 2.600804 4.318077 4.935021 4.282139 11 12 13 14 15 11 H 0.000000 12 H 3.071426 0.000000 13 H 3.835508 2.130702 0.000000 14 H 4.862187 3.321772 2.408944 0.000000 15 H 3.229134 3.086514 3.839658 3.048175 0.000000 16 H 2.472517 1.803697 3.710601 4.345362 2.561936 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): 4.4643478 4.0505167 2.5349683 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 144.5675261767 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000063 0.000000 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) = 0.817167223213E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=9.51D-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=6.68D-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=3.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-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 0.055854725 -0.024691169 0.023960819 2 6 0.055827969 0.024748185 0.023959227 3 6 -0.059514532 -0.016367050 -0.017611467 4 6 0.003925946 -0.010021543 -0.007429147 5 6 0.003903460 0.010029738 -0.007434160 6 6 -0.059530272 0.016302663 -0.017609136 7 1 -0.002356972 0.001497814 -0.001638010 8 1 -0.002276511 -0.001479225 -0.000365246 9 1 -0.001281789 -0.000845364 -0.000862549 10 1 0.002222081 0.001086753 0.002846099 11 1 0.002220195 -0.001083476 0.002844385 12 1 0.003463934 -0.001554835 0.001104792 13 1 0.003460182 0.001557538 0.001102470 14 1 -0.002356202 -0.001499950 -0.001638974 15 1 -0.002277003 0.001475477 -0.000364898 16 1 -0.001285212 0.000844446 -0.000864206 ------------------------------------------------------------------- Cartesian Forces: Max 0.059530272 RMS 0.018979441 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 = 0.000014001 at pt 45 Maximum DWI gradient std dev = 0.003303359 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30641 # 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 -1.386628 -0.738701 -0.209831 2 6 0 -1.387446 0.737241 -0.209702 3 6 0 0.247852 1.383450 0.486754 4 6 0 1.243301 0.678444 -0.295590 5 6 0 1.244123 -0.677128 -0.295510 6 6 0 0.249405 -1.383198 0.486789 7 1 0 -2.070759 -1.223654 0.482681 8 1 0 -1.378354 1.218178 -1.185635 9 1 0 0.214329 2.464584 0.388703 10 1 0 1.860578 1.243396 -0.989418 11 1 0 1.862139 -1.241421 -0.989216 12 1 0 0.118641 -1.070566 1.524289 13 1 0 0.117587 1.070747 1.524300 14 1 0 -2.072067 1.221286 0.482971 15 1 0 -1.376837 -1.219462 -1.185838 16 1 0 0.217065 -2.464367 0.388787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475942 0.000000 3 C 2.767721 1.891253 0.000000 4 C 2.988676 2.632806 1.449143 0.000000 5 C 2.632866 2.988806 2.418776 1.355573 0.000000 6 C 1.891365 2.767787 2.766648 2.418743 1.449135 7 H 1.087560 2.188931 3.488977 3.899574 3.448582 8 H 2.186695 1.088039 2.338535 2.820739 3.355875 9 H 3.630749 2.430532 1.086089 2.171943 3.376237 10 H 3.883402 3.378433 2.190795 1.087013 2.133059 11 H 3.378558 3.883626 3.416776 2.133064 1.087013 12 H 2.320159 2.922873 2.667464 2.763306 2.175586 13 H 2.923008 2.320153 1.091445 2.175577 2.763306 14 H 2.188915 1.087567 2.325583 3.448551 3.899632 15 H 1.088034 2.186697 3.494615 3.355550 2.820681 16 H 2.430658 3.630832 3.849187 3.376211 2.171943 6 7 8 9 10 6 C 0.000000 7 H 2.325647 0.000000 8 H 3.494819 3.037308 0.000000 9 H 3.849192 4.339764 2.562949 0.000000 10 H 3.416733 4.869171 3.244968 2.469949 0.000000 11 H 2.190799 4.199343 4.072960 4.283504 2.484818 12 H 1.091441 2.429373 3.850068 3.714296 3.835034 13 H 2.667518 3.337380 3.098923 1.800478 3.063756 14 H 3.488924 2.444940 1.807068 2.604282 4.199300 15 H 2.338623 1.807070 2.437641 4.310822 4.072482 16 H 1.086083 2.604290 4.311068 4.928952 4.283468 11 12 13 14 15 11 H 0.000000 12 H 3.063769 0.000000 13 H 3.835016 2.141313 0.000000 14 H 4.869316 3.337084 2.429323 0.000000 15 H 3.245012 3.098937 3.850092 3.037355 0.000000 16 H 2.469971 1.800481 3.714340 4.339705 2.563154 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): 4.4807786 4.0933543 2.5516396 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 144.7268589185 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.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) = 0.712718336202E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=2.02D-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=5.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.24D-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 0.058703239 -0.023582221 0.025573443 2 6 0.058675971 0.023641674 0.025569960 3 6 -0.061464562 -0.017748331 -0.019823411 4 6 0.002720021 -0.007921748 -0.006933717 5 6 0.002700680 0.007928505 -0.006938393 6 6 -0.061483624 0.017682600 -0.019822387 7 1 -0.001995249 0.001655080 -0.001603827 8 1 -0.001919629 -0.001637796 -0.000108077 9 1 -0.001545706 -0.000937386 -0.001011572 10 1 0.002349991 0.001194065 0.003166395 11 1 0.002348369 -0.001190657 0.003164773 12 1 0.003188790 -0.001565195 0.000747137 13 1 0.003185013 0.001567639 0.000745046 14 1 -0.001993917 -0.001656744 -0.001604580 15 1 -0.001920349 0.001634365 -0.000107661 16 1 -0.001549037 0.000936151 -0.001013131 ------------------------------------------------------------------- Cartesian Forces: Max 0.061483624 RMS 0.019695720 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 = 0.000010187 at pt 45 Maximum DWI gradient std dev = 0.002475359 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56768 # 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 -1.369826 -0.745121 -0.202461 2 6 0 -1.370652 0.743678 -0.202333 3 6 0 0.230415 1.378317 0.480893 4 6 0 1.243895 0.676451 -0.297460 5 6 0 1.244712 -0.675133 -0.297381 6 6 0 0.231962 -1.378084 0.480929 7 1 0 -2.076906 -1.218008 0.477589 8 1 0 -1.384116 1.212561 -1.185753 9 1 0 0.208723 2.461345 0.385063 10 1 0 1.868641 1.247575 -0.978388 11 1 0 1.870197 -1.245588 -0.978192 12 1 0 0.128721 -1.075714 1.526421 13 1 0 0.127655 1.075903 1.526425 14 1 0 -2.078209 1.215635 0.477878 15 1 0 -1.382601 -1.213857 -1.185955 16 1 0 0.211448 -2.461133 0.385143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488799 0.000000 3 C 2.745311 1.852830 0.000000 4 C 2.976815 2.617140 1.457941 0.000000 5 C 2.617196 2.976942 2.418918 1.351584 0.000000 6 C 1.852941 2.745377 2.756402 2.418886 1.457932 7 H 1.089061 2.193012 3.473420 3.900948 3.453757 8 H 2.190796 1.089563 2.326348 2.825406 3.356088 9 H 3.621937 2.406209 1.087476 2.173307 3.372906 10 H 3.880795 3.368857 2.197813 1.086350 2.133041 11 H 3.368972 3.881010 3.420920 2.133046 1.086349 12 H 2.311703 2.923508 2.669408 2.764097 2.175351 13 H 2.923632 2.311688 1.093229 2.175341 2.764093 14 H 2.192996 1.089067 2.314351 3.453729 3.901004 15 H 1.089558 2.190799 3.478444 3.355766 2.825342 16 H 2.406326 3.622014 3.840691 3.372881 2.173308 6 7 8 9 10 6 C 0.000000 7 H 2.314413 0.000000 8 H 3.478647 3.025613 0.000000 9 H 3.840696 4.332471 2.562042 0.000000 10 H 3.420878 4.875071 3.259548 2.467299 0.000000 11 H 2.197817 4.207099 4.083642 4.284893 2.493164 12 H 1.093225 2.446444 3.857560 3.717510 3.833936 13 H 2.669456 3.349952 3.108060 1.796866 3.055257 14 H 3.473368 2.433644 1.802621 2.605852 4.207061 15 H 2.326432 1.802625 2.426419 4.302037 4.083174 16 H 1.087470 2.605853 4.302275 4.922479 4.284860 11 12 13 14 15 11 H 0.000000 12 H 3.055270 0.000000 13 H 3.833912 2.151617 0.000000 14 H 4.875210 3.349667 2.446388 0.000000 15 H 3.259581 3.108080 3.857574 3.025664 0.000000 16 H 2.467322 1.796871 3.717549 4.332408 2.562233 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): 4.4992165 4.1389777 2.5689995 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 144.9130472225 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.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) = 0.606399348101E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=2.51D-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=1.56D-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 0.059563854 -0.021711987 0.026340967 2 6 0.059536651 0.021771570 0.026335686 3 6 -0.061348224 -0.018432903 -0.021373871 4 6 0.001442458 -0.006008716 -0.006251774 5 6 0.001425888 0.006013994 -0.006256204 6 6 -0.061370283 0.018368212 -0.021374165 7 1 -0.001543340 0.001745164 -0.001486355 8 1 -0.001475696 -0.001734972 0.000144077 9 1 -0.001772077 -0.000991745 -0.001142837 10 1 0.002389280 0.001255977 0.003405117 11 1 0.002387892 -0.001252550 0.003403602 12 1 0.002780399 -0.001517958 0.000372124 13 1 0.002776738 0.001519993 0.000370309 14 1 -0.001541673 -0.001746292 -0.001486962 15 1 -0.001476596 0.001731975 0.000144574 16 1 -0.001775271 0.000990237 -0.001144289 ------------------------------------------------------------------- Cartesian Forces: Max 0.061370283 RMS 0.019788098 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= -0.0038851655 Current lowest Hessian eigenvalue = 0.0003142521 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001966909 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82896 # 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 -1.352856 -0.751004 -0.194906 2 6 0 -1.353690 0.749578 -0.194779 3 6 0 0.213080 1.373031 0.474626 4 6 0 1.244132 0.674944 -0.299139 5 6 0 1.244945 -0.673625 -0.299061 6 6 0 0.214621 -1.372816 0.474661 7 1 0 -2.081508 -1.212093 0.472937 8 1 0 -1.388371 1.206641 -1.185044 9 1 0 0.202377 2.457950 0.380974 10 1 0 1.876803 1.251941 -0.966563 11 1 0 1.878355 -1.249942 -0.966372 12 1 0 0.137395 -1.080699 1.527305 13 1 0 0.136317 1.080894 1.527304 14 1 0 -2.082805 1.209717 0.473223 15 1 0 -1.386860 -1.207946 -1.185244 16 1 0 0.205091 -2.457744 0.381049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500582 0.000000 3 C 2.722490 1.814267 0.000000 4 C 2.964547 2.600988 1.465983 0.000000 5 C 2.601039 2.964673 2.419120 1.348570 0.000000 6 C 1.814374 2.722555 2.745848 2.419087 1.465975 7 H 1.090665 2.196296 3.456588 3.900883 3.457053 8 H 2.194085 1.091208 2.312323 2.828004 3.354806 9 H 3.612170 2.381464 1.089006 2.174147 3.369890 10 H 3.877878 3.359182 2.204465 1.085658 2.133684 11 H 3.359289 3.878085 3.424851 2.133688 1.085658 12 H 2.301208 2.922126 2.671077 2.764606 2.174394 13 H 2.922241 2.301186 1.095156 2.174383 2.764598 14 H 2.196280 1.090671 2.301686 3.457027 3.900938 15 H 1.091202 2.194088 3.460697 3.354487 2.827935 16 H 2.381572 3.612241 3.831926 3.369866 2.174149 6 7 8 9 10 6 C 0.000000 7 H 2.301747 0.000000 8 H 3.460897 3.013240 0.000000 9 H 3.831931 4.323633 2.559036 0.000000 10 H 3.424811 4.879738 3.272790 2.464552 0.000000 11 H 2.204469 4.213496 4.093180 4.286340 2.501884 12 H 1.095151 2.460180 3.862218 3.720260 3.832249 13 H 2.671120 3.359795 3.114051 1.792963 3.045968 14 H 3.456537 2.421810 1.797803 2.605504 4.213462 15 H 2.312403 1.797808 2.414588 4.291562 4.092721 16 H 1.089000 2.605499 4.291793 4.915695 4.286309 11 12 13 14 15 11 H 0.000000 12 H 3.045982 0.000000 13 H 3.832220 2.161594 0.000000 14 H 4.879871 3.359521 2.460118 0.000000 15 H 3.272811 3.114075 3.862223 3.013295 0.000000 16 H 2.464576 1.792969 3.720294 4.323567 2.559213 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): 4.5195984 4.1872646 2.5870021 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 145.1252713284 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.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) = 0.501161266239E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=2.38D-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=9.23D-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 0.058703701 -0.019403100 0.026347318 2 6 0.058676868 0.019460840 0.026340380 3 6 -0.059538931 -0.018433131 -0.022236352 4 6 0.000228222 -0.004438365 -0.005495685 5 6 0.000213871 0.004442258 -0.005499938 6 6 -0.059563557 0.018371425 -0.022237973 7 1 -0.001070540 0.001774271 -0.001311102 8 1 -0.001012470 -0.001778278 0.000361223 9 1 -0.001945371 -0.001005298 -0.001253352 10 1 0.002360500 0.001277495 0.003571005 11 1 0.002359307 -0.001274139 0.003569601 12 1 0.002311211 -0.001437315 0.000025442 13 1 0.002307773 0.001438881 0.000023933 14 1 -0.001068714 -0.001774881 -0.001311613 15 1 -0.001013487 0.001775749 0.000361805 16 1 -0.001948382 0.001003587 -0.001254692 ------------------------------------------------------------------- Cartesian Forces: Max 0.059563557 RMS 0.019353805 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660404 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09025 # 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 -1.335768 -0.756371 -0.187184 2 6 0 -1.336610 0.754962 -0.187060 3 6 0 0.195884 1.367654 0.467983 4 6 0 1.244036 0.673802 -0.300648 5 6 0 1.244845 -0.672482 -0.300572 6 6 0 0.197417 -1.367457 0.468017 7 1 0 -2.084625 -1.205952 0.468794 8 1 0 -1.391179 1.200433 -1.183611 9 1 0 0.195303 2.454454 0.376388 10 1 0 1.885066 1.256479 -0.953857 11 1 0 1.886613 -1.254469 -0.953670 12 1 0 0.144695 -1.085554 1.527063 13 1 0 0.143605 1.085753 1.527056 14 1 0 -2.085916 1.203574 0.469079 15 1 0 -1.389671 -1.201746 -1.183808 16 1 0 0.198006 -2.454254 0.376458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511334 0.000000 3 C 2.699386 1.775671 0.000000 4 C 2.951891 2.584419 1.473380 0.000000 5 C 2.584464 2.952014 2.419328 1.346284 0.000000 6 C 1.775773 2.699449 2.735111 2.419296 1.473372 7 H 1.092344 2.198830 3.438629 3.899423 3.458595 8 H 2.196593 1.092948 2.296627 2.828661 3.352042 9 H 3.601554 2.356375 1.090654 2.174613 3.367126 10 H 3.874677 3.349431 2.210729 1.084948 2.134843 11 H 3.349528 3.874876 3.428584 2.134846 1.084948 12 H 2.288837 2.918900 2.672545 2.764853 2.172834 13 H 2.919005 2.288810 1.097195 2.172823 2.764841 14 H 2.198816 1.092351 2.287691 3.458572 3.899476 15 H 1.092943 2.196595 3.441543 3.351726 2.828586 16 H 2.356473 3.601620 3.823004 3.367103 2.174616 6 7 8 9 10 6 C 0.000000 7 H 2.287750 0.000000 8 H 3.441740 3.000333 0.000000 9 H 3.823009 4.313372 2.554034 0.000000 10 H 3.428545 4.883231 3.284769 2.461706 0.000000 11 H 2.210734 4.218588 4.101626 4.287854 2.510948 12 H 1.097190 2.470687 3.864246 3.722670 3.830009 13 H 2.672583 3.367023 3.117119 1.788869 3.035912 14 H 3.438577 2.409527 1.792778 2.603315 4.218559 15 H 2.296701 1.792783 2.402180 4.279504 4.101176 16 H 1.090648 2.603304 4.279727 4.908709 4.287825 11 12 13 14 15 11 H 0.000000 12 H 3.035926 0.000000 13 H 3.829977 2.171308 0.000000 14 H 4.883357 3.366758 2.470619 0.000000 15 H 3.284780 3.117146 3.864244 3.000393 0.000000 16 H 2.461731 1.788875 3.722699 4.313304 2.554198 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): 4.5418067 4.2380678 2.6055756 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 145.3622345538 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 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) = 0.399591499406E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=9.25D-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 0.056228192 -0.016810649 0.025617379 2 6 0.056201995 0.016864732 0.025608984 3 6 -0.056198999 -0.017746145 -0.022376741 4 6 -0.000848335 -0.003215727 -0.004718643 5 6 -0.000860997 0.003218402 -0.004722767 6 6 -0.056225604 0.017689147 -0.022379659 7 1 -0.000623413 0.001748644 -0.001098500 8 1 -0.000577150 -0.001774433 0.000526519 9 1 -0.002054009 -0.000975774 -0.001341022 10 1 0.002278106 0.001262005 0.003666813 11 1 0.002277062 -0.001258793 0.003665521 12 1 0.001831437 -0.001341519 -0.000266342 13 1 0.001828303 0.001342622 -0.000267533 14 1 -0.000621573 -0.001748804 -0.001098948 15 1 -0.000578222 0.001772350 0.000527186 16 1 -0.002056793 0.000973943 -0.001342247 ------------------------------------------------------------------- Cartesian Forces: Max 0.056228192 RMS 0.018425966 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 = 0.000006510 at pt 29 Maximum DWI gradient std dev = 0.001488800 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35155 # 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 -1.318608 -0.761235 -0.179310 2 6 0 -1.319458 0.759842 -0.179189 3 6 0 0.178863 1.362254 0.460985 4 6 0 1.243620 0.672926 -0.302009 5 6 0 1.244425 -0.671605 -0.301934 6 6 0 0.180387 -1.362074 0.461018 7 1 0 -2.086350 -1.199599 0.465216 8 1 0 -1.392634 1.193915 -1.181560 9 1 0 0.187500 2.450921 0.371222 10 1 0 1.893477 1.261192 -0.940114 11 1 0 1.895021 -1.259171 -0.939931 12 1 0 0.150700 -1.090361 1.525815 13 1 0 0.149599 1.090564 1.525805 14 1 0 -2.087634 1.197222 0.465500 15 1 0 -1.391130 -1.195235 -1.181755 16 1 0 0.190194 -2.450728 0.371288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521077 0.000000 3 C 2.676117 1.737149 0.000000 4 C 2.938858 2.567491 1.480217 0.000000 5 C 2.567530 2.938980 2.419515 1.344531 0.000000 6 C 1.737244 2.676177 2.724328 2.419483 1.480209 7 H 1.094078 2.200634 3.419693 3.896625 3.458520 8 H 2.198316 1.094771 2.279451 2.827522 3.347834 9 H 3.590180 2.331013 1.092396 2.174833 3.364580 10 H 3.871243 3.339657 2.216573 1.084228 2.136410 11 H 3.339745 3.871435 3.432147 2.136414 1.084227 12 H 2.274785 2.914044 2.673944 2.764886 2.170773 13 H 2.914140 2.274755 1.099324 2.170762 2.764871 14 H 2.200621 1.094084 2.272501 3.458498 3.896676 15 H 1.094766 2.198318 3.421143 3.347520 2.827442 16 H 2.331101 3.590241 3.814054 3.364558 2.174835 6 7 8 9 10 6 C 0.000000 7 H 2.272557 0.000000 8 H 3.421336 2.986976 0.000000 9 H 3.814059 4.301805 2.547160 0.000000 10 H 3.432109 4.885639 3.295656 2.458742 0.000000 11 H 2.216578 4.222476 4.109098 4.289467 2.520363 12 H 1.099319 2.478144 3.863895 3.724932 3.827255 13 H 2.673977 3.371820 3.117530 1.784676 3.025058 14 H 3.419639 2.396821 1.787692 2.599401 4.222450 15 H 2.279519 1.787698 2.389150 4.265943 4.108658 16 H 1.092390 2.599384 4.266158 4.901650 4.289441 11 12 13 14 15 11 H 0.000000 12 H 3.025071 0.000000 13 H 3.827219 2.180926 0.000000 14 H 4.885759 3.371564 2.478071 0.000000 15 H 3.295657 3.117560 3.863885 2.987041 0.000000 16 H 2.458768 1.784683 3.724958 4.301734 2.547311 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): 4.5656988 4.2912474 2.6246321 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 145.6224855741 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 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) = 0.304209421945E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=9.98D-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=7.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-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 0.052127809 -0.013994500 0.024134123 2 6 0.052102653 0.014043192 0.024124575 3 6 -0.051355464 -0.016349009 -0.021747062 4 6 -0.001740243 -0.002288117 -0.003940740 5 6 -0.001751663 0.002289789 -0.003944770 6 6 -0.051383212 0.016298327 -0.021751153 7 1 -0.000233795 0.001672700 -0.000864342 8 1 -0.000202868 -0.001727582 0.000630826 9 1 -0.002088465 -0.000900949 -0.001404086 10 1 0.002151717 0.001210520 0.003689530 11 1 0.002150773 -0.001207516 0.003688346 12 1 0.001376247 -0.001244309 -0.000488000 13 1 0.001373474 0.001244996 -0.000488876 14 1 -0.000232052 -0.001672515 -0.000864750 15 1 -0.000203936 0.001725886 0.000631569 16 1 -0.002090976 0.000899088 -0.001405189 ------------------------------------------------------------------- Cartesian Forces: Max 0.052127809 RMS 0.016998072 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 = 0.000006751 at pt 29 Maximum DWI gradient std dev = 0.001431147 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61285 # 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 -1.301421 -0.765580 -0.171287 2 6 0 -1.302279 0.764203 -0.171169 3 6 0 0.162060 1.356918 0.453636 4 6 0 1.242888 0.672244 -0.303235 5 6 0 1.243689 -0.670923 -0.303161 6 6 0 0.163575 -1.356754 0.453668 7 1 0 -2.086786 -1.193014 0.462260 8 1 0 -1.392855 1.187014 -1.178992 9 1 0 0.178934 2.447431 0.365325 10 1 0 1.902155 1.266106 -0.925063 11 1 0 1.903695 -1.264072 -0.924885 12 1 0 0.155527 -1.095274 1.523669 13 1 0 0.154415 1.095480 1.523655 14 1 0 -2.088063 1.190637 0.462542 15 1 0 -1.391355 -1.188340 -1.179183 16 1 0 0.181618 -2.447245 0.365387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529783 0.000000 3 C 2.652792 1.698818 0.000000 4 C 2.925450 2.550250 1.486547 0.000000 5 C 2.550282 2.925570 2.419670 1.343166 0.000000 6 C 1.698903 2.652849 2.713672 2.419638 1.486540 7 H 1.095846 2.201676 3.399931 3.892543 3.456951 8 H 2.199193 1.096668 2.260996 2.824726 3.342210 9 H 3.578106 2.305445 1.094213 2.174916 3.362247 10 H 3.867664 3.329964 2.221934 1.083502 2.138322 11 H 3.330041 3.867849 3.435579 2.138325 1.083501 12 H 2.259263 2.907805 2.675492 2.764788 2.168290 13 H 2.907891 2.259233 1.101521 2.168278 2.764770 14 H 2.201665 1.095852 2.256276 3.456932 3.892592 15 H 1.096663 2.199193 3.399638 3.341900 2.824640 16 H 2.305520 3.578162 3.805237 3.362225 2.174919 6 7 8 9 10 6 C 0.000000 7 H 2.256326 0.000000 8 H 3.399824 2.973176 0.000000 9 H 3.805242 4.289023 2.538520 0.000000 10 H 3.435543 4.887083 3.305726 2.455630 0.000000 11 H 2.221939 4.225300 4.115778 4.291235 2.530179 12 H 1.101517 2.482762 3.861437 3.727341 3.824018 13 H 2.675520 3.374425 3.115561 1.780478 3.013292 14 H 3.399876 2.383651 1.782683 2.593888 4.225279 15 H 2.261056 1.782690 2.375354 4.250899 4.115348 16 H 1.094208 2.593865 4.251107 4.894677 4.291210 11 12 13 14 15 11 H 0.000000 12 H 3.013304 0.000000 13 H 3.823979 2.190754 0.000000 14 H 4.887196 3.374178 2.482685 0.000000 15 H 3.305716 3.115592 3.861421 2.973247 0.000000 16 H 2.455656 1.780484 3.727362 4.288948 2.538658 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): 4.5911201 4.3466901 2.6440648 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 145.9045765394 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 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) = 0.217644440627E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=9.46D-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=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-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 0.046310882 -0.010967093 0.021850877 2 6 0.046287500 0.011008698 0.021840648 3 6 -0.044951225 -0.014199070 -0.020285047 4 6 -0.002406550 -0.001589049 -0.003162386 5 6 -0.002417075 0.001589974 -0.003166348 6 6 -0.044978876 0.014156243 -0.020290027 7 1 0.000075528 0.001547664 -0.000620697 8 1 0.000086076 -0.001637766 0.000669390 9 1 -0.002039085 -0.000778277 -0.001440551 10 1 0.001986674 0.001120608 0.003629476 11 1 0.001985779 -0.001117872 0.003628396 12 1 0.000970936 -0.001156282 -0.000630368 13 1 0.000968555 0.001156632 -0.000630947 14 1 0.000077086 -0.001547261 -0.000621078 15 1 0.000085061 0.001636375 0.000670185 16 1 -0.002041268 0.000776478 -0.001441523 ------------------------------------------------------------------- Cartesian Forces: Max 0.046310882 RMS 0.015039112 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 = 0.000007285 at pt 19 Maximum DWI gradient std dev = 0.001509289 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87415 # 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 -1.284266 -0.769347 -0.163105 2 6 0 -1.285133 0.767985 -0.162990 3 6 0 0.145545 1.351775 0.445910 4 6 0 1.241826 0.671701 -0.304334 5 6 0 1.242623 -0.670380 -0.304262 6 6 0 0.147049 -1.351627 0.445940 7 1 0 -2.086029 -1.186127 0.460009 8 1 0 -1.391970 1.179586 -1.175992 9 1 0 0.169502 2.444098 0.358406 10 1 0 1.911333 1.271270 -0.908226 11 1 0 1.912868 -1.269224 -0.908053 12 1 0 0.159321 -1.100573 1.520700 13 1 0 0.158200 1.100780 1.520684 14 1 0 -2.087299 1.183752 0.460289 15 1 0 -1.390474 -1.180918 -1.176180 16 1 0 0.172177 -2.443921 0.358464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537332 0.000000 3 C 2.629528 1.660846 0.000000 4 C 2.911650 2.532739 1.492380 0.000000 5 C 2.532762 2.911769 2.419803 1.342082 0.000000 6 C 1.660918 2.629580 2.703402 2.419773 1.492374 7 H 1.097634 2.201843 3.379507 3.887205 3.453987 8 H 2.199063 1.098636 2.241466 2.820393 3.335171 9 H 3.565339 2.279731 1.096084 2.174970 3.360163 10 H 3.864088 3.320552 2.226696 1.082778 2.140550 11 H 3.320616 3.864266 3.438937 2.140553 1.082778 12 H 2.242511 2.900478 2.677569 2.764692 2.165431 13 H 2.900556 2.242481 1.103765 2.165420 2.764671 14 H 2.201835 1.097639 2.239203 3.453971 3.887252 15 H 1.098632 2.199062 3.377139 3.334864 2.820300 16 H 2.279793 3.565390 3.796797 3.360142 2.174973 6 7 8 9 10 6 C 0.000000 7 H 2.239247 0.000000 8 H 3.377318 2.958853 0.000000 9 H 3.796801 4.275076 2.528155 0.000000 10 H 3.438903 4.887716 3.315405 2.452317 0.000000 11 H 2.226703 4.227254 4.121943 4.293251 2.540495 12 H 1.103761 2.484750 3.857172 3.730379 3.820323 13 H 2.677592 3.375135 3.111479 1.776379 3.000358 14 H 3.379447 2.369879 1.777897 2.586891 4.227239 15 H 2.241516 1.777902 2.360504 4.234292 4.121524 16 H 1.096080 2.586861 4.234491 4.888020 4.293229 11 12 13 14 15 11 H 0.000000 12 H 3.000369 0.000000 13 H 3.820281 2.201353 0.000000 14 H 4.887821 3.374896 2.484671 0.000000 15 H 3.315383 3.111509 3.857151 2.958929 0.000000 16 H 2.452343 1.776385 3.730396 4.274999 2.528277 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): 4.6178913 4.4043137 2.6637233 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 146.2069785117 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 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) = 0.142734733267E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -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=8.59D-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=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-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 0.038634795 -0.007734386 0.018703667 2 6 0.038614430 0.007767272 0.018693474 3 6 -0.036891054 -0.011241038 -0.017919416 4 6 -0.002794944 -0.001055634 -0.002369025 5 6 -0.002804792 0.001056118 -0.002372940 6 6 -0.036916772 0.011207491 -0.017924753 7 1 0.000286685 0.001369930 -0.000377137 8 1 0.000269680 -0.001498940 0.000640231 9 1 -0.001893361 -0.000605065 -0.001447427 10 1 0.001783620 0.000984614 0.003467166 11 1 0.001782717 -0.000982206 0.003466180 12 1 0.000634690 -0.001086128 -0.000687498 13 1 0.000632707 0.001086245 -0.000687815 14 1 0.000287995 -0.001369453 -0.000377497 15 1 0.000268753 0.001497760 0.000641038 16 1 -0.001895148 0.000603421 -0.001448249 ------------------------------------------------------------------- Cartesian Forces: Max 0.038634795 RMS 0.012507215 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 = 0.000007994 at pt 19 Maximum DWI gradient std dev = 0.001814334 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13543 # 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 -1.267255 -0.772384 -0.154726 2 6 0 -1.268131 0.771035 -0.154617 3 6 0 0.129453 1.347068 0.437719 4 6 0 1.240393 0.671261 -0.305288 5 6 0 1.241185 -0.669940 -0.305218 6 6 0 0.130945 -1.346934 0.437745 7 1 0 -2.084159 -1.178808 0.458634 8 1 0 -1.390143 1.171363 -1.172631 9 1 0 0.158977 2.441133 0.349855 10 1 0 1.921486 1.276760 -0.888701 11 1 0 1.923016 -1.274700 -0.888533 12 1 0 0.162286 -1.106827 1.516934 13 1 0 0.161154 1.107034 1.516917 14 1 0 -2.085423 1.176435 0.458912 15 1 0 -1.388652 -1.172703 -1.172814 16 1 0 0.161642 -2.440965 0.349908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543419 0.000000 3 C 2.606503 1.623550 0.000000 4 C 2.897425 2.515024 1.497652 0.000000 5 C 2.515037 2.897543 2.419963 1.341201 0.000000 6 C 1.623605 2.606549 2.694002 2.419934 1.497647 7 H 1.099420 2.200879 3.358655 3.880590 3.449685 8 H 2.197586 1.100683 2.221096 2.814623 3.326663 9 H 3.551820 2.253964 1.097985 2.175114 3.358432 10 H 3.860800 3.311841 2.230631 1.082076 2.143106 11 H 3.311891 3.860970 3.442308 2.143109 1.082075 12 H 2.224835 2.892498 2.680930 2.764852 2.162205 13 H 2.892569 2.224809 1.106024 2.162194 2.764828 14 H 2.200874 1.099424 2.221539 3.449674 3.880633 15 H 1.100680 2.197582 3.353759 3.326361 2.814522 16 H 2.254011 3.551865 3.789187 3.358413 2.175117 6 7 8 9 10 6 C 0.000000 7 H 2.221574 0.000000 8 H 3.353929 2.943805 0.000000 9 H 3.789190 4.259984 2.515959 0.000000 10 H 3.442276 4.887772 3.325449 2.448719 0.000000 11 H 2.230639 4.228653 4.128070 4.295679 2.551461 12 H 1.106021 2.484290 3.851487 3.734984 3.816196 13 H 2.680948 3.374384 3.105532 1.772528 2.985728 14 H 3.358590 2.355244 1.773520 2.578504 4.228645 15 H 2.221134 1.773525 2.344066 4.215861 4.127663 16 H 1.097981 2.578466 4.216050 4.882098 4.295659 11 12 13 14 15 11 H 0.000000 12 H 2.985737 0.000000 13 H 3.816151 2.213862 0.000000 14 H 4.887868 3.374151 2.484210 0.000000 15 H 3.325412 3.105559 3.851461 2.943887 0.000000 16 H 2.448744 1.772533 3.734997 4.259902 2.516066 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): 4.6457209 4.4640266 2.6833183 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 146.5273301229 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 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) = 0.825220981068E-02 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=8.32D-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 0.028962488 -0.004357701 0.014634808 2 6 0.028947050 0.004380417 0.014625715 3 6 -0.027118056 -0.007431550 -0.014589423 4 6 -0.002817695 -0.000633006 -0.001528256 5 6 -0.002826925 0.000633434 -0.001532126 6 6 -0.027139189 0.007408436 -0.014594240 7 1 0.000383826 0.001128511 -0.000142721 8 1 0.000327414 -0.001295235 0.000544609 9 1 -0.001631716 -0.000380078 -0.001419171 10 1 0.001535291 0.000785687 0.003165462 11 1 0.001534324 -0.000783677 0.003164553 12 1 0.000383177 -0.001041665 -0.000655797 13 1 0.000381566 0.001041671 -0.000655909 14 1 0.000384854 -0.001128105 -0.000143054 15 1 0.000326602 0.001294177 0.000545360 16 1 -0.001633011 0.000378683 -0.001419810 ------------------------------------------------------------------- Cartesian Forces: Max 0.028962488 RMS 0.009374512 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 = 0.000008677 at pt 19 Maximum DWI gradient std dev = 0.002627856 at pt 73 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.39667 # 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 -1.250723 -0.774326 -0.146063 2 6 0 -1.251607 0.772990 -0.145960 3 6 0 0.114141 1.343401 0.428807 4 6 0 1.238514 0.670901 -0.305990 5 6 0 1.239300 -0.669579 -0.305923 6 6 0 0.115620 -1.343279 0.428831 7 1 0 -2.081227 -1.170845 0.458594 8 1 0 -1.387714 1.161847 -1.168933 9 1 0 0.146897 2.439038 0.338134 10 1 0 1.933725 1.282625 -0.864580 11 1 0 1.935247 -1.280549 -0.864419 12 1 0 0.164778 -1.115480 1.512281 13 1 0 0.163634 1.115687 1.512262 14 1 0 -2.082483 1.168475 0.458869 15 1 0 -1.386229 -1.163195 -1.169110 16 1 0 0.149554 -2.438880 0.338183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547316 0.000000 3 C 2.584201 1.587763 0.000000 4 C 2.882804 2.497346 1.502131 0.000000 5 C 2.497346 2.882917 2.420310 1.340481 0.000000 6 C 1.587798 2.584239 2.686680 2.420284 1.502128 7 H 1.101170 2.198237 3.337957 3.872635 3.444075 8 H 2.194037 1.102819 2.200296 2.807627 3.316641 9 H 3.537442 2.228424 1.099871 2.175507 3.357328 10 H 3.858500 3.304918 2.233255 1.081455 2.146025 11 H 3.304950 3.858658 3.445863 2.146028 1.081455 12 H 2.206838 2.884827 2.687484 2.765895 2.158539 13 H 2.884891 2.206819 1.108232 2.158528 2.765869 14 H 2.198236 1.101172 2.203783 3.444069 3.872673 15 H 1.102817 2.194031 3.329785 3.316348 2.807517 16 H 2.228454 3.537478 3.783531 3.357310 2.175510 6 7 8 9 10 6 C 0.000000 7 H 2.203806 0.000000 8 H 3.329943 2.927671 0.000000 9 H 3.783533 4.243854 2.501499 0.000000 10 H 3.445836 4.887754 3.337540 2.444702 0.000000 11 H 2.233264 4.230185 4.135226 4.298797 2.563174 12 H 1.108230 2.481504 3.845173 3.743466 3.811764 13 H 2.687497 3.373106 3.098002 1.769213 2.968243 14 H 3.337884 2.339320 1.769884 2.568860 4.230186 15 H 2.200318 1.769887 2.325043 4.195038 4.134836 16 H 1.099868 2.568812 4.195214 4.877918 4.298779 11 12 13 14 15 11 H 0.000000 12 H 2.968250 0.000000 13 H 3.811715 2.231167 0.000000 14 H 4.887838 3.372878 2.481424 0.000000 15 H 3.337486 3.098025 3.845145 2.927758 0.000000 16 H 2.444725 1.769216 3.743475 4.243767 2.501586 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): 4.6737538 4.5253937 2.7020005 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 146.8583492377 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 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) = 0.399827295630E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=8.45D-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=5.93D-06 Max=5.66D-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 0.017356351 -0.001115523 0.009674125 2 6 0.017348289 0.001127114 0.009667572 3 6 -0.015846842 -0.002837292 -0.010322210 4 6 -0.002299612 -0.000273917 -0.000576020 5 6 -0.002307987 0.000274807 -0.000579817 6 6 -0.015859885 0.002825086 -0.010325249 7 1 0.000352245 0.000801024 0.000069998 8 1 0.000231935 -0.000992960 0.000392413 9 1 -0.001220376 -0.000111295 -0.001343403 10 1 0.001214102 0.000488420 0.002650221 11 1 0.001213024 -0.000486906 0.002649350 12 1 0.000228445 -0.001029372 -0.000537948 13 1 0.000227132 0.001029409 -0.000537940 14 1 0.000352980 -0.000800812 0.000069709 15 1 0.000231251 0.000991962 0.000392995 16 1 -0.001221054 0.000110254 -0.001343798 ------------------------------------------------------------------- Cartesian Forces: Max 0.017356351 RMS 0.005711577 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005021369 at pt 49 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 3.65762 # 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 -1.236362 -0.774306 -0.137005 2 6 0 -1.237252 0.772978 -0.136908 3 6 0 0.101073 1.342972 0.418384 4 6 0 1.236277 0.670631 -0.305803 5 6 0 1.237052 -0.669307 -0.305741 6 6 0 0.102543 -1.342859 0.418405 7 1 0 -2.077362 -1.162271 0.461530 8 1 0 -1.386344 1.150362 -1.164708 9 1 0 0.132727 2.439578 0.318142 10 1 0 1.951107 1.288222 -0.831662 11 1 0 1.952611 -1.286124 -0.831515 12 1 0 0.167742 -1.131602 1.506307 13 1 0 0.166578 1.131811 1.506288 14 1 0 -2.078610 1.159902 0.461801 15 1 0 -1.384868 -1.151725 -1.164878 16 1 0 0.135379 -2.439432 0.318187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547284 0.000000 3 C 2.565162 1.557034 0.000000 4 C 2.868846 2.481400 1.505050 0.000000 5 C 2.481386 2.868950 2.421585 1.339938 0.000000 6 C 1.557048 2.565188 2.685832 2.421564 1.505049 7 H 1.102744 2.192966 3.320194 3.863746 3.437596 8 H 2.187011 1.104998 2.180755 2.801071 3.306241 9 H 3.522870 2.204874 1.101633 2.176305 3.357668 10 H 3.859602 3.303602 2.233436 1.081170 2.149043 11 H 3.303612 3.859742 3.450012 2.149046 1.081169 12 H 2.190808 2.881247 2.703985 2.770118 2.154219 13 H 2.881308 2.190797 1.110142 2.154209 2.770089 14 H 2.192969 1.102745 2.187788 3.437597 3.863773 15 H 1.104998 2.187006 3.307303 3.305963 2.800949 16 H 2.204885 3.522897 3.783886 3.357652 2.176307 6 7 8 9 10 6 C 0.000000 7 H 2.187798 0.000000 8 H 3.307445 2.910400 0.000000 9 H 3.783887 4.228282 2.483646 0.000000 10 H 3.449992 4.889358 3.356859 2.440118 0.000000 11 H 2.233444 4.234146 4.146819 4.302853 2.574346 12 H 1.110140 2.476488 3.841467 3.763813 3.808154 13 H 2.703994 3.374848 3.089682 1.767227 2.945338 14 H 3.320109 2.322173 1.767726 2.558949 4.234162 15 H 2.180760 1.767728 2.302088 4.171319 4.146457 16 H 1.101632 2.558889 4.171480 4.879011 4.302839 11 12 13 14 15 11 H 0.000000 12 H 2.945343 0.000000 13 H 3.808103 2.263413 0.000000 14 H 4.889422 3.374622 2.476411 0.000000 15 H 3.356779 3.089698 3.841439 2.910495 0.000000 16 H 2.440137 1.767228 3.763819 4.228188 2.483712 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): 4.6973086 4.5842816 2.7156277 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 147.1567727623 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000474 0.000000 0.000620 Rot= 1.000000 0.000000 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) = 0.165385274744E-02 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=9.05D-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=5.44D-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=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-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 0.005245882 0.000925973 0.004418365 2 6 0.005246262 -0.000924717 0.004415615 3 6 -0.004760427 0.001786920 -0.005690829 4 6 -0.000895499 0.000047444 0.000589168 5 6 -0.000902074 -0.000045406 0.000585618 6 6 -0.004762622 -0.001789770 -0.005691008 7 1 0.000193564 0.000367846 0.000235526 8 1 -0.000045748 -0.000540209 0.000228331 9 1 -0.000622733 0.000132104 -0.001187091 10 1 0.000731528 0.000037418 0.001784921 11 1 0.000730396 -0.000036603 0.001784011 12 1 0.000158793 -0.001036118 -0.000374717 13 1 0.000157640 0.001036324 -0.000374689 14 1 0.000194030 -0.000367841 0.000235322 15 1 -0.000046286 0.000539303 0.000228601 16 1 -0.000622705 -0.000132668 -0.001187145 ------------------------------------------------------------------- Cartesian Forces: Max 0.005691008 RMS 0.002185624 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 = 0.000006301 at pt 33 Maximum DWI gradient std dev = 0.014506336 at pt 37 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91554 # 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 -1.231608 -0.772565 -0.129042 2 6 0 -1.232494 0.771232 -0.128949 3 6 0 0.095557 1.351059 0.406015 4 6 0 1.236049 0.670506 -0.302036 5 6 0 1.236810 -0.669176 -0.301983 6 6 0 0.097029 -1.350949 0.406037 7 1 0 -2.073926 -1.156686 0.471574 8 1 0 -1.393841 1.140839 -1.159208 9 1 0 0.121662 2.446585 0.281328 10 1 0 1.973924 1.288510 -0.795091 11 1 0 1.975395 -1.286383 -0.794969 12 1 0 0.171926 -1.165303 1.498696 13 1 0 0.170726 1.165522 1.498675 14 1 0 -2.075162 1.154317 0.471839 15 1 0 -1.392380 -1.142228 -1.159372 16 1 0 0.124324 -2.446449 0.281378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543797 0.000000 3 C 2.560748 1.544702 0.000000 4 C 2.863863 2.476652 1.505062 0.000000 5 C 2.476628 2.863944 2.425916 1.339681 0.000000 6 C 1.544705 2.560760 2.702008 2.425904 1.505061 7 H 1.103535 2.187580 3.316586 3.859150 3.434681 8 H 2.179145 1.106380 2.170811 2.805758 3.306254 9 H 3.516059 2.192914 1.102908 2.176380 3.360323 10 H 3.868732 3.315484 2.230432 1.081430 2.149192 11 H 3.315470 3.868839 3.454310 2.149193 1.081429 12 H 2.184876 2.893405 2.744424 2.783017 2.150015 13 H 2.893473 2.184868 1.110847 2.150004 2.782988 14 H 2.187582 1.103535 2.180610 3.434687 3.859156 15 H 1.106380 2.179143 3.298616 3.306004 2.805625 16 H 2.192917 3.516076 3.799661 3.360313 2.176381 6 7 8 9 10 6 C 0.000000 7 H 2.180615 0.000000 8 H 3.298741 2.898377 0.000000 9 H 3.799661 4.223786 2.465131 0.000000 10 H 3.454299 4.895765 3.390609 2.435300 0.000000 11 H 2.230436 4.244757 4.168433 4.304625 2.574894 12 H 1.110845 2.469597 3.851541 3.811856 3.811804 13 H 2.744434 3.389108 3.084286 1.767898 2.920276 14 H 3.316489 2.311003 1.767681 2.555834 4.244787 15 H 2.170808 1.767682 2.283067 4.153013 4.168116 16 H 1.102908 2.555772 4.153161 4.893034 4.304616 11 12 13 14 15 11 H 0.000000 12 H 2.920284 0.000000 13 H 3.811755 2.330826 0.000000 14 H 4.895797 3.388875 2.469520 0.000000 15 H 3.390498 3.084300 3.851522 2.898475 0.000000 16 H 2.435310 1.767898 3.811863 4.223686 2.465186 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): 4.6962921 4.6135326 2.7083653 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 147.2165287060 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000490 0.000000 0.000343 Rot= 1.000000 0.000000 0.000306 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) = 0.587216848714E-03 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=9.04D-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=5.37D-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=9.38D-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 -0.000132779 0.000304405 0.001844021 2 6 -0.000130646 -0.000306787 0.001843161 3 6 -0.000439880 0.003136509 -0.003416654 4 6 0.000624656 0.000148158 0.001533563 5 6 0.000621032 -0.000145494 0.001530760 6 6 -0.000437420 -0.003136321 -0.003416050 7 1 0.000075840 0.000070240 0.000304662 8 1 -0.000302109 -0.000149810 0.000178093 9 1 -0.000154746 0.000054746 -0.000940245 10 1 0.000260250 -0.000239804 0.000835578 11 1 0.000259550 0.000239936 0.000834693 12 1 0.000069129 -0.000932289 -0.000337086 13 1 0.000068062 0.000932593 -0.000337125 14 1 0.000076098 -0.000070216 0.000304509 15 1 -0.000302481 0.000149099 0.000178170 16 1 -0.000154556 -0.000054965 -0.000940051 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416654 RMS 0.001135371 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 = 0.000000303 at pt 82 Maximum DWI gradient std dev = 0.029662186 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25038 NET REACTION COORDINATE UP TO THIS POINT = 4.16592 # 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 -1.233425 -0.772068 -0.122902 2 6 0 -1.234304 0.770726 -0.122812 3 6 0 0.094332 1.361857 0.393571 4 6 0 1.238870 0.670393 -0.295422 5 6 0 1.239621 -0.669055 -0.295379 6 6 0 0.095814 -1.361747 0.393594 7 1 0 -2.070910 -1.154534 0.486171 8 1 0 -1.409609 1.136888 -1.152468 9 1 0 0.117282 2.454553 0.240645 10 1 0 1.991502 1.284576 -0.770984 11 1 0 1.992946 -1.282427 -0.770890 12 1 0 0.174094 -1.203669 1.490329 13 1 0 0.172850 1.203901 1.490308 14 1 0 -2.072136 1.152167 0.486429 15 1 0 -1.408161 -1.138308 -1.152628 16 1 0 0.119958 -2.454421 0.240703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542794 0.000000 3 C 2.565798 1.543166 0.000000 4 C 2.867525 2.481219 1.504261 0.000000 5 C 2.481192 2.867586 2.431243 1.339448 0.000000 6 C 1.543167 2.565800 2.723604 2.431237 1.504261 7 H 1.103917 2.185726 3.321005 3.859520 3.436005 8 H 2.176042 1.106796 2.168568 2.822514 3.318802 9 H 3.516768 2.189556 1.103584 2.174525 3.362127 10 H 3.879426 3.330164 2.227423 1.081590 2.146672 11 H 3.330138 3.879508 3.457303 2.146673 1.081589 12 H 2.184011 2.912738 2.791266 2.799064 2.147070 13 H 2.912818 2.184005 1.110832 2.147059 2.799043 14 H 2.185726 1.103918 2.178572 3.436009 3.859508 15 H 1.106797 2.176042 3.301370 3.318580 2.822379 16 H 2.189559 3.516781 3.819425 3.362121 2.174526 6 7 8 9 10 6 C 0.000000 7 H 2.178578 0.000000 8 H 3.301482 2.893627 0.000000 9 H 3.819424 4.227763 2.451204 0.000000 10 H 3.457297 4.902336 3.425624 2.430009 0.000000 11 H 2.227426 4.255759 4.192382 4.301900 2.567004 12 H 1.110830 2.459836 3.869198 3.866203 3.822025 13 H 2.791284 3.406606 3.081060 1.768863 2.903007 14 H 3.320901 2.306701 1.767812 2.559330 4.255793 15 H 2.168564 1.767813 2.275197 4.144495 4.192104 16 H 1.103583 2.559271 4.144636 4.908975 4.301894 11 12 13 14 15 11 H 0.000000 12 H 2.903021 0.000000 13 H 3.821988 2.407570 0.000000 14 H 4.902345 3.406366 2.459758 0.000000 15 H 3.425496 3.081075 3.869192 2.893725 0.000000 16 H 2.430015 1.768863 3.866217 4.227663 2.451260 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): 4.6809347 4.6165029 2.6886999 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 147.1093974726 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000104 0.000000 -0.000152 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) = -0.138568626141E-03 A.U. after 10 cycles NFock= 9 Conv=0.76D-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=9.41D-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 -0.000516842 -0.000002951 0.001322387 2 6 -0.000515629 0.000001162 0.001321728 3 6 -0.000193655 0.002406982 -0.002749887 4 6 0.000772541 0.000064384 0.001578785 5 6 0.000770755 -0.000062568 0.001576798 6 6 -0.000191439 -0.002406762 -0.002749795 7 1 0.000087237 0.000042666 0.000275824 8 1 -0.000315524 -0.000065025 0.000180686 9 1 -0.000065664 -0.000061987 -0.000736714 10 1 0.000217594 -0.000129319 0.000457205 11 1 0.000217249 0.000129484 0.000456651 12 1 0.000014170 -0.000741392 -0.000326720 13 1 0.000013276 0.000741629 -0.000326825 14 1 0.000087381 -0.000042558 0.000275659 15 1 -0.000315803 0.000064469 0.000180777 16 1 -0.000065648 0.000061787 -0.000736559 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749887 RMS 0.000917363 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025174673 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26064 NET REACTION COORDINATE UP TO THIS POINT = 4.42656 # 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 -1.236183 -0.771877 -0.116869 2 6 0 -1.237057 0.770528 -0.116782 3 6 0 0.093340 1.372124 0.380525 4 6 0 1.242696 0.670244 -0.287973 5 6 0 1.243440 -0.668900 -0.287938 6 6 0 0.094832 -1.372013 0.380549 7 1 0 -2.067223 -1.152487 0.502793 8 1 0 -1.428254 1.134299 -1.144694 9 1 0 0.114013 2.461055 0.199041 10 1 0 2.007751 1.280698 -0.749438 11 1 0 2.009175 -1.278529 -0.749365 12 1 0 0.175149 -1.242198 1.480864 13 1 0 0.173858 1.242442 1.480843 14 1 0 -2.068442 1.150125 0.503041 15 1 0 -1.426820 -1.135750 -1.144850 16 1 0 0.116701 -2.460927 0.199108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542404 0.000000 3 C 2.571336 1.542462 0.000000 4 C 2.872948 2.487677 1.503510 0.000000 5 C 2.487649 2.872996 2.436257 1.339144 0.000000 6 C 1.542462 2.571331 2.744137 2.436252 1.503510 7 H 1.104298 2.184271 3.325153 3.860470 3.437965 8 H 2.174126 1.107018 2.167511 2.843113 3.335192 9 H 3.517766 2.187011 1.104145 2.172122 3.362941 10 H 3.890541 3.345041 2.224892 1.082087 2.144315 11 H 3.345010 3.890605 3.460207 2.144315 1.082087 12 H 2.183074 2.932212 2.837626 2.815294 2.144430 13 H 2.932300 2.183069 1.110856 2.144419 2.815283 14 H 2.184270 1.104299 2.176601 3.437967 3.860448 15 H 1.107019 2.174127 3.305615 3.334992 2.842980 16 H 2.187013 3.517776 3.837413 3.362938 2.172123 6 7 8 9 10 6 C 0.000000 7 H 2.176607 0.000000 8 H 3.305716 2.889964 0.000000 9 H 3.837411 4.231754 2.438133 0.000000 10 H 3.460203 4.908553 3.461761 2.424685 0.000000 11 H 2.224894 4.266240 4.218286 4.298325 2.559227 12 H 1.110854 2.448041 3.887441 3.919298 3.833756 13 H 2.837652 3.422677 3.077646 1.769637 2.887694 14 H 3.325047 2.302613 1.767801 2.563993 4.266274 15 H 2.167507 1.767802 2.270050 4.137296 4.218039 16 H 1.104144 2.563935 4.137432 4.921983 4.298322 11 12 13 14 15 11 H 0.000000 12 H 2.887714 0.000000 13 H 3.833733 2.484641 0.000000 14 H 4.908547 3.422434 2.447964 0.000000 15 H 3.461626 3.077663 3.887446 2.890060 0.000000 16 H 2.424691 1.769637 3.919319 4.231657 2.438191 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): 4.6664555 4.6144430 2.6679344 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 146.9856803028 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -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) = -0.715965816653E-03 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=2.81D-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=9.44D-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 -0.000455525 -0.000027861 0.001008890 2 6 -0.000454823 0.000026788 0.001008342 3 6 -0.000137010 0.001725774 -0.002148061 4 6 0.000645555 0.000060688 0.001280475 5 6 0.000644742 -0.000059503 0.001279212 6 6 -0.000135253 -0.001725706 -0.002148143 7 1 0.000091095 0.000038243 0.000213843 8 1 -0.000255777 -0.000046547 0.000171294 9 1 -0.000045157 -0.000124272 -0.000555237 10 1 0.000156292 -0.000088220 0.000344833 11 1 0.000156125 0.000088347 0.000344510 12 1 0.000000263 -0.000566263 -0.000314891 13 1 -0.000000440 0.000566395 -0.000314995 14 1 0.000091158 -0.000038100 0.000213701 15 1 -0.000255990 0.000046146 0.000171395 16 1 -0.000045256 0.000124091 -0.000555165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148143 RMS 0.000705431 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 = 0.033019659 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.68785 # 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 -1.239131 -0.771682 -0.110808 2 6 0 -1.240001 0.770327 -0.110725 3 6 0 0.092352 1.381720 0.367220 4 6 0 1.246769 0.670086 -0.280342 5 6 0 1.247508 -0.668735 -0.280314 6 6 0 0.093854 -1.381609 0.367243 7 1 0 -2.063076 -1.150439 0.520023 8 1 0 -1.447650 1.132053 -1.136346 9 1 0 0.110902 2.466120 0.157403 10 1 0 2.023664 1.277155 -0.727530 11 1 0 2.025074 -1.274965 -0.727473 12 1 0 0.175943 -1.280269 1.470484 13 1 0 0.174606 1.280520 1.470463 14 1 0 -2.064289 1.148084 0.520259 15 1 0 -1.446230 -1.133534 -1.136497 16 1 0 0.113598 -2.465997 0.157474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542009 0.000000 3 C 2.576528 1.541881 0.000000 4 C 2.878738 2.494563 1.502811 0.000000 5 C 2.494535 2.878778 2.440913 1.338821 0.000000 6 C 1.541880 2.576519 2.763330 2.440908 1.502811 7 H 1.104667 2.182805 3.328821 3.861343 3.439847 8 H 2.172421 1.107187 2.166715 2.864621 3.352538 9 H 3.518221 2.184615 1.104667 2.169689 3.363151 10 H 3.901782 3.359885 2.222471 1.082624 2.142173 11 H 3.359852 3.901834 3.462910 2.142174 1.082624 12 H 2.182104 2.951281 2.882770 2.831244 2.141850 13 H 2.951373 2.182101 1.110924 2.141841 2.831243 14 H 2.182804 1.104668 2.174650 3.439847 3.861315 15 H 1.107188 2.172424 3.309819 3.352356 2.864492 16 H 2.184618 3.518231 3.853488 3.363149 2.169692 6 7 8 9 10 6 C 0.000000 7 H 2.174656 0.000000 8 H 3.309912 2.886534 0.000000 9 H 3.853484 4.235229 2.425408 0.000000 10 H 3.462907 4.914371 3.498315 2.419794 0.000000 11 H 2.222473 4.276064 4.245083 4.294505 2.552121 12 H 1.110923 2.435865 3.905242 3.970370 3.845225 13 H 2.882802 3.438040 3.073957 1.770263 2.872316 14 H 3.328715 2.298524 1.767721 2.569112 4.276095 15 H 2.166711 1.767722 2.265587 4.129932 4.244860 16 H 1.104667 2.569055 4.130064 4.932117 4.294504 11 12 13 14 15 11 H 0.000000 12 H 2.872338 0.000000 13 H 3.845212 2.560789 0.000000 14 H 4.914356 3.437800 2.435791 0.000000 15 H 3.498179 3.073976 3.905254 2.886627 0.000000 16 H 2.419799 1.770264 3.970396 4.235137 2.425466 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): 4.6537034 4.6108814 2.6477624 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 146.8650979522 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000073 0.000000 -0.000201 Rot= 1.000000 0.000000 -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) = -0.115148392882E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=5.14D-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=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-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 -0.000330625 -0.000039309 0.000744063 2 6 -0.000330249 0.000038705 0.000743640 3 6 -0.000092040 0.001208708 -0.001581940 4 6 0.000468601 0.000068600 0.000958787 5 6 0.000468303 -0.000067831 0.000958107 6 6 -0.000090747 -0.001208738 -0.001582053 7 1 0.000084731 0.000031172 0.000149612 8 1 -0.000185127 -0.000036522 0.000150408 9 1 -0.000031367 -0.000160844 -0.000394924 10 1 0.000090785 -0.000069853 0.000268564 11 1 0.000090702 0.000069921 0.000268385 12 1 -0.000005191 -0.000417936 -0.000293842 13 1 -0.000005713 0.000417982 -0.000293915 14 1 0.000084747 -0.000031028 0.000149512 15 1 -0.000185279 0.000036256 0.000150506 16 1 -0.000031531 0.000160715 -0.000394911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582053 RMS 0.000516264 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 = 0.045042295 at pt 48 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94917 # 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 -1.242036 -0.771485 -0.104706 2 6 0 -1.242903 0.770126 -0.104627 3 6 0 0.091369 1.390894 0.353774 4 6 0 1.250805 0.669924 -0.272620 5 6 0 1.251542 -0.668567 -0.272597 6 6 0 0.092882 -1.390784 0.353797 7 1 0 -2.058540 -1.148441 0.537392 8 1 0 -1.467132 1.129929 -1.127602 9 1 0 0.107890 2.469986 0.115662 10 1 0 2.039121 1.273825 -0.705141 11 1 0 2.040522 -1.271617 -0.705094 12 1 0 0.176641 -1.318307 1.459284 13 1 0 0.175258 1.318562 1.459262 14 1 0 -2.059749 1.146095 0.537617 15 1 0 -1.465724 -1.131437 -1.127748 16 1 0 0.110593 -2.469868 0.115736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541612 0.000000 3 C 2.581484 1.541352 0.000000 4 C 2.884461 2.501369 1.502152 0.000000 5 C 2.501343 2.884495 2.445347 1.338491 0.000000 6 C 1.541351 2.581474 2.781678 2.445343 1.502152 7 H 1.105018 2.181364 3.332273 3.861908 3.441367 8 H 2.170797 1.107345 2.165988 2.886136 3.369987 9 H 3.518238 2.182360 1.105174 2.167312 3.362916 10 H 3.912776 3.374317 2.220078 1.083150 2.140155 11 H 3.374283 3.912820 3.465453 2.140156 1.083149 12 H 2.181221 2.970266 2.927318 2.847171 2.139389 13 H 2.970357 2.181218 1.111023 2.139381 2.847175 14 H 2.181364 1.105018 2.172794 3.441365 3.861877 15 H 1.107346 2.170799 3.313850 3.369819 2.886013 16 H 2.182362 3.518249 3.868141 3.362915 2.167315 6 7 8 9 10 6 C 0.000000 7 H 2.172799 0.000000 8 H 3.313937 2.883216 0.000000 9 H 3.868136 4.238430 2.412914 0.000000 10 H 3.465449 4.919562 3.534543 2.415403 0.000000 11 H 2.220080 4.285004 4.271952 4.290489 2.545442 12 H 1.111022 2.423793 3.922732 4.020101 3.856516 13 H 2.927353 3.453375 3.069999 1.770756 2.856681 14 H 3.332171 2.294536 1.767600 2.574761 4.285032 15 H 2.165984 1.767601 2.261366 4.122206 4.271747 16 H 1.105174 2.574704 4.122334 4.939855 4.290490 11 12 13 14 15 11 H 0.000000 12 H 2.856706 0.000000 13 H 3.856511 2.636870 0.000000 14 H 4.919541 3.453142 2.423723 0.000000 15 H 3.534410 3.070019 3.922747 2.883306 0.000000 16 H 2.415408 1.770756 4.020131 4.238343 2.412970 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): 4.6416734 4.6071100 2.6283819 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 146.7489996668 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 -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) = -0.146067450791E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-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=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-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 -0.000199833 -0.000050647 0.000507461 2 6 -0.000199662 0.000050331 0.000507180 3 6 -0.000050302 0.000807808 -0.001061745 4 6 0.000290285 0.000077569 0.000666131 5 6 0.000290224 -0.000077111 0.000665805 6 6 -0.000049428 -0.000807860 -0.001061832 7 1 0.000074943 0.000024410 0.000090665 8 1 -0.000117925 -0.000028819 0.000126548 9 1 -0.000019670 -0.000186980 -0.000253008 10 1 0.000031680 -0.000056926 0.000197016 11 1 0.000031635 0.000056940 0.000196929 12 1 -0.000009313 -0.000290370 -0.000272666 13 1 -0.000009672 0.000290366 -0.000272705 14 1 0.000074936 -0.000024283 0.000090610 15 1 -0.000118024 0.000028661 0.000126632 16 1 -0.000019874 0.000186910 -0.000253021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061832 RMS 0.000351330 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 = 0.066049382 at pt 48 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.21051 # 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 -1.244769 -0.771302 -0.098577 2 6 0 -1.245634 0.769939 -0.098500 3 6 0 0.090405 1.399819 0.340252 4 6 0 1.254653 0.669762 -0.264810 5 6 0 1.255388 -0.668400 -0.264790 6 6 0 0.091928 -1.399711 0.340274 7 1 0 -2.053623 -1.146486 0.554711 8 1 0 -1.486401 1.127856 -1.118545 9 1 0 0.104991 2.472783 0.073720 10 1 0 2.053919 1.270624 -0.682500 11 1 0 2.055313 -1.268398 -0.682461 12 1 0 0.177261 -1.356647 1.447289 13 1 0 0.175832 1.356903 1.447267 14 1 0 -2.054828 1.144149 0.554925 15 1 0 -1.485004 -1.129391 -1.118687 16 1 0 0.107698 -2.472671 0.073793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541241 0.000000 3 C 2.586315 1.540861 0.000000 4 C 2.889881 2.507814 1.501518 0.000000 5 C 2.507789 2.889911 2.449652 1.338162 0.000000 6 C 1.540860 2.586305 2.799530 2.449647 1.501518 7 H 1.105347 2.179958 3.335644 3.862002 3.442340 8 H 2.169221 1.107504 2.165265 2.907248 3.387158 9 H 3.517901 2.180258 1.105669 2.164997 3.362296 10 H 3.923235 3.388036 2.217679 1.083663 2.138212 11 H 3.388004 3.923274 3.467879 2.138212 1.083663 12 H 2.180481 2.989391 2.971729 2.863283 2.137114 13 H 2.989481 2.180479 1.111135 2.137106 2.863291 14 H 2.179957 1.105348 2.171055 3.442336 3.861969 15 H 1.107504 2.169224 3.317728 3.387001 2.907130 16 H 2.180261 3.517913 3.881685 3.362297 2.165000 6 7 8 9 10 6 C 0.000000 7 H 2.171059 0.000000 8 H 3.317811 2.879958 0.000000 9 H 3.881679 4.241471 2.400595 0.000000 10 H 3.467876 4.923922 3.569927 2.411508 0.000000 11 H 2.217681 4.292880 4.298365 4.286257 2.539022 12 H 1.111134 2.411992 3.940054 4.068961 3.867867 13 H 2.971766 3.469018 3.065758 1.771112 2.840873 14 H 3.335545 2.290635 1.767450 2.581017 4.292903 15 H 2.165261 1.767451 2.257247 4.114071 4.298175 16 H 1.105669 2.580961 4.114197 4.945455 4.286258 11 12 13 14 15 11 H 0.000000 12 H 2.840898 0.000000 13 H 3.867867 2.713550 0.000000 14 H 4.923898 3.468792 2.411925 0.000000 15 H 3.569799 3.065779 3.940070 2.880046 0.000000 16 H 2.411514 1.771112 4.068993 4.241391 2.400648 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): 4.6296487 4.6038746 2.6098515 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 146.6375541256 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -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) = -0.165867083274E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-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=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-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 -0.000086581 -0.000060665 0.000298298 2 6 -0.000086543 0.000060522 0.000298168 3 6 -0.000013983 0.000482300 -0.000596870 4 6 0.000134923 0.000085765 0.000405647 5 6 0.000134969 -0.000085546 0.000405529 6 6 -0.000013475 -0.000482323 -0.000596912 7 1 0.000063704 0.000018493 0.000039091 8 1 -0.000058642 -0.000022330 0.000102797 9 1 -0.000009807 -0.000206457 -0.000126800 10 1 -0.000016774 -0.000045919 0.000130948 11 1 -0.000016805 0.000045887 0.000130909 12 1 -0.000012859 -0.000177155 -0.000252956 13 1 -0.000013076 0.000177132 -0.000252969 14 1 0.000063687 -0.000018393 0.000039073 15 1 -0.000058699 0.000022258 0.000102860 16 1 -0.000010037 0.000206431 -0.000126814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596912 RMS 0.000211498 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 = 0.109233786 at pt 48 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.47185 # 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 -1.247289 -0.771136 -0.092423 2 6 0 -1.248151 0.769770 -0.092349 3 6 0 0.089465 1.408549 0.326676 4 6 0 1.258263 0.669602 -0.256912 5 6 0 1.258998 -0.668236 -0.256894 6 6 0 0.090998 -1.408442 0.326697 7 1 0 -2.048327 -1.144568 0.571926 8 1 0 -1.505366 1.125818 -1.109203 9 1 0 0.102215 2.474531 0.031567 10 1 0 2.067998 1.267521 -0.659709 11 1 0 2.069387 -1.265278 -0.659673 12 1 0 0.177795 -1.395357 1.434471 13 1 0 0.176321 1.395615 1.434447 14 1 0 -2.049528 1.142239 0.572134 15 1 0 -1.503977 -1.127377 -1.109344 16 1 0 0.104925 -2.474423 0.031640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540906 0.000000 3 C 2.591058 1.540402 0.000000 4 C 2.894922 2.513808 1.500902 0.000000 5 C 2.513784 2.894950 2.453853 1.337838 0.000000 6 C 1.540400 2.591048 2.816992 2.453849 1.500903 7 H 1.105656 2.178585 3.338968 3.861570 3.442708 8 H 2.167690 1.107666 2.164526 2.927829 3.403934 9 H 3.517227 2.178315 1.106151 2.162738 3.361300 10 H 3.933072 3.400956 2.215273 1.084169 2.136327 11 H 3.400925 3.933108 3.470206 2.136328 1.084168 12 H 2.179890 3.008700 3.016107 2.879626 2.135046 13 H 3.008788 2.179888 1.111247 2.135039 2.879636 14 H 2.178584 1.105656 2.169438 3.442701 3.861535 15 H 1.107666 2.167693 3.321465 3.403784 2.927714 16 H 2.178317 3.517240 3.894196 3.361301 2.162741 6 7 8 9 10 6 C 0.000000 7 H 2.169442 0.000000 8 H 3.321545 2.876744 0.000000 9 H 3.894189 4.244372 2.388451 0.000000 10 H 3.470202 4.927396 3.604310 2.408119 0.000000 11 H 2.215276 4.299649 4.324151 4.281793 2.532800 12 H 1.111246 2.400520 3.957225 4.117024 3.879352 13 H 3.016144 3.485044 3.061212 1.771335 2.824949 14 H 3.338872 2.286807 1.767280 2.587898 4.299669 15 H 2.164522 1.767281 2.253195 4.105517 4.323969 16 H 1.106150 2.587841 4.105642 4.948955 4.281795 11 12 13 14 15 11 H 0.000000 12 H 2.824975 0.000000 13 H 3.879354 2.790972 0.000000 14 H 4.927368 3.484822 2.400456 0.000000 15 H 3.604186 3.061235 3.957242 2.876830 0.000000 16 H 2.408123 1.771335 4.117057 4.244296 2.388503 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): 4.6174205 4.6014105 2.5921777 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 146.5308272762 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -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) = -0.175968166229E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=1.93D-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=4.87D-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=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-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 0.000001562 -0.000068631 0.000115655 2 6 0.000001507 0.000068615 0.000115671 3 6 0.000016373 0.000211288 -0.000189964 4 6 0.000011066 0.000093037 0.000175496 5 6 0.000011160 -0.000093001 0.000175480 6 6 0.000016582 -0.000211258 -0.000189956 7 1 0.000052038 0.000013447 -0.000005055 8 1 -0.000008316 -0.000016731 0.000080560 9 1 -0.000001673 -0.000219767 -0.000015031 10 1 -0.000055143 -0.000036471 0.000072207 11 1 -0.000055169 0.000036400 0.000072194 12 1 -0.000015837 -0.000075207 -0.000233867 13 1 -0.000015932 0.000075183 -0.000233883 14 1 0.000052036 -0.000013382 -0.000005049 15 1 -0.000008338 0.000016726 0.000080582 16 1 -0.000001918 0.000219752 -0.000015039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233883 RMS 0.000105499 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 = 0.228204343 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 5.73322 # 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 -1.498884 -0.684350 -0.256267 2 6 0 -1.499657 0.682779 -0.256155 3 6 0 0.369528 1.415289 0.518512 4 6 0 1.231511 0.712045 -0.278649 5 6 0 1.232410 -0.710762 -0.278541 6 6 0 0.371112 -1.414900 0.518522 7 1 0 -1.999872 -1.250841 0.519153 8 1 0 -1.310183 1.245165 -1.162916 9 1 0 0.243043 2.483942 0.408542 10 1 0 1.813667 1.221154 -1.046755 11 1 0 1.815302 -1.219258 -1.046495 12 1 0 0.024872 -1.036270 1.475564 13 1 0 0.023901 1.036421 1.475698 14 1 0 -2.001032 1.248534 0.519560 15 1 0 -1.308688 -1.246339 -1.163116 16 1 0 0.245941 -2.483715 0.408689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367129 0.000000 3 C 2.915429 2.151867 0.000000 4 C 3.066835 2.731418 1.368588 0.000000 5 C 2.731513 3.067026 2.428981 1.422807 0.000000 6 C 2.151950 2.915503 2.830189 2.428922 1.368559 7 H 1.083133 2.142477 3.566834 3.864097 3.372780 8 H 2.140245 1.083694 2.382765 2.743420 3.327544 9 H 3.676188 2.592877 1.081718 2.142177 3.414245 10 H 3.902411 3.448625 2.138524 1.089993 2.158775 11 H 3.448829 3.902734 3.388265 2.158779 1.089993 12 H 2.333435 2.877180 2.654218 2.754968 2.154295 13 H 2.877435 2.333583 1.085912 2.154363 2.755086 14 H 2.142452 1.083139 2.376419 3.372580 3.864060 15 H 1.083689 2.140221 3.567708 3.327185 2.743446 16 H 2.593125 3.676386 3.902507 3.414185 2.142141 6 7 8 9 10 6 C 0.000000 7 H 2.376653 0.000000 8 H 3.567902 3.087892 0.000000 9 H 3.902495 4.357925 2.533092 0.000000 10 H 3.388191 4.806860 3.126101 2.485837 0.000000 11 H 2.138513 4.124051 3.981908 4.278180 2.440413 12 H 1.085897 2.249521 3.734821 3.684838 3.828556 13 H 2.654377 3.200344 2.964057 1.811674 3.098412 14 H 3.566644 2.499376 1.818793 2.564065 4.123836 15 H 2.382865 1.818732 2.491505 4.335087 3.981352 16 H 1.081710 2.564343 4.335436 4.967658 4.278100 11 12 13 14 15 11 H 0.000000 12 H 3.098371 0.000000 13 H 3.828663 2.072691 0.000000 14 H 4.806967 3.199775 2.249343 0.000000 15 H 3.126283 2.963974 3.734987 3.087901 0.000000 16 H 2.485821 1.811681 3.684992 4.357851 2.533484 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): 4.3834141 3.8274975 2.4374319 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 143.9257688836 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000875 0.000002 -0.002921 Rot= 0.999999 -0.000001 0.001453 0.000000 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) = 0.111878819417 A.U. after 16 cycles NFock= 15 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=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.69D-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=2.20D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-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 -0.010457882 0.002369952 -0.004172728 2 6 -0.010440558 -0.002384687 -0.004153291 3 6 0.010077482 0.003820343 0.003828881 4 6 -0.000133959 0.002556079 0.000621658 5 6 -0.000130763 -0.002533632 0.000591037 6 6 0.010068745 -0.003821378 0.003850643 7 1 0.000468684 -0.000016311 0.000069159 8 1 0.000365659 0.000023759 0.000294413 9 1 0.000426256 0.000210894 0.000279934 10 1 -0.000234769 -0.000164165 -0.000294352 11 1 -0.000234096 0.000163931 -0.000294780 12 1 -0.000510074 0.000062350 -0.000618387 13 1 -0.000505336 -0.000066729 -0.000629719 14 1 0.000453719 0.000018293 0.000057779 15 1 0.000367822 -0.000026126 0.000290639 16 1 0.000419068 -0.000212575 0.000279114 ------------------------------------------------------------------- Cartesian Forces: Max 0.010457882 RMS 0.003362790 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 = 0.000024102 at pt 19 Maximum DWI gradient std dev = 0.035746079 at pt 21 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 -1.516205 -0.679344 -0.263153 2 6 0 -1.516964 0.677749 -0.263023 3 6 0 0.386679 1.421378 0.524236 4 6 0 1.230959 0.716688 -0.277267 5 6 0 1.231840 -0.715388 -0.277182 6 6 0 0.388262 -1.420976 0.524269 7 1 0 -1.993153 -1.252879 0.521890 8 1 0 -1.303465 1.247272 -1.159706 9 1 0 0.252494 2.488717 0.414261 10 1 0 1.809888 1.218570 -1.052769 11 1 0 1.811496 -1.216668 -1.052529 12 1 0 0.014527 -1.034313 1.467297 13 1 0 0.013555 1.034384 1.467371 14 1 0 -1.994500 1.250585 0.522170 15 1 0 -1.301967 -1.248458 -1.159917 16 1 0 0.255315 -2.488476 0.414381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357094 0.000000 3 C 2.941766 2.190118 0.000000 4 C 3.081561 2.748236 1.360811 0.000000 5 C 2.748318 3.081713 2.433586 1.432076 0.000000 6 C 2.190216 2.941830 2.842355 2.433558 1.360809 7 H 1.082919 2.137795 3.579841 3.861702 3.365709 8 H 2.135630 1.083503 2.392188 2.735603 3.325456 9 H 3.691043 2.620934 1.081347 2.139087 3.421038 10 H 3.910047 3.461810 2.133916 1.090159 2.162376 11 H 3.461997 3.910343 3.387562 2.162387 1.090158 12 H 2.337434 2.875870 2.656743 2.754853 2.150993 13 H 2.876064 2.337507 1.085583 2.150993 2.754884 14 H 2.137785 1.082918 2.387298 3.365670 3.861773 15 H 1.083501 2.135630 3.579934 3.325144 2.735610 16 H 2.621125 3.691183 3.913603 3.421013 2.139089 6 7 8 9 10 6 C 0.000000 7 H 2.387342 0.000000 8 H 3.580120 3.090985 0.000000 9 H 3.913596 4.365095 2.537630 0.000000 10 H 3.387517 4.801118 3.115321 2.488157 0.000000 11 H 2.133922 4.117701 3.973093 4.279233 2.435239 12 H 1.085582 2.229875 3.720736 3.684732 3.827471 13 H 2.656810 3.186280 2.946421 1.811413 3.100298 14 H 3.579777 2.503464 1.818309 2.567800 4.117624 15 H 2.392304 1.818305 2.495730 4.342909 3.972575 16 H 1.081345 2.567853 4.343197 4.977193 4.279184 11 12 13 14 15 11 H 0.000000 12 H 3.100302 0.000000 13 H 3.827496 2.068697 0.000000 14 H 4.801315 3.185940 2.229895 0.000000 15 H 3.115477 2.946399 3.720834 3.090993 0.000000 16 H 2.488175 1.811408 3.684803 4.365074 2.537950 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): 4.3606410 3.7813478 2.4150409 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 143.7315253722 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000351 -0.000001 -0.000116 Rot= 1.000000 0.000000 -0.000045 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) = 0.109544955027 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-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 -0.016021000 0.003372219 -0.006363182 2 6 -0.016018783 -0.003392779 -0.006363141 3 6 0.015318187 0.005894247 0.005787501 4 6 -0.000034803 0.003475278 0.000856500 5 6 -0.000042165 -0.003472746 0.000853407 6 6 0.015323192 -0.005877125 0.005790710 7 1 0.000437490 -0.000086557 0.000080697 8 1 0.000379114 0.000085416 0.000286274 9 1 0.000834507 0.000403657 0.000506447 10 1 -0.000276041 -0.000218810 -0.000429727 11 1 -0.000277728 0.000218755 -0.000430628 12 1 -0.000633603 0.000049652 -0.000723032 13 1 -0.000634588 -0.000051411 -0.000724163 14 1 0.000433645 0.000087947 0.000080339 15 1 0.000378349 -0.000085293 0.000286340 16 1 0.000834227 -0.000402450 0.000505659 ------------------------------------------------------------------- Cartesian Forces: Max 0.016021000 RMS 0.005111413 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 = 0.000017208 at pt 45 Maximum DWI gradient std dev = 0.020802075 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.52233 # 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 -1.533927 -0.675524 -0.270173 2 6 0 -1.534684 0.673908 -0.270043 3 6 0 0.403640 1.427873 0.530468 4 6 0 1.230942 0.720472 -0.276299 5 6 0 1.231818 -0.719171 -0.276216 6 6 0 0.405227 -1.427451 0.530504 7 1 0 -1.989300 -1.254678 0.523263 8 1 0 -1.299457 1.249064 -1.157445 9 1 0 0.264787 2.494354 0.421350 10 1 0 1.806884 1.215996 -1.058357 11 1 0 1.808473 -1.214096 -1.058127 12 1 0 0.006676 -1.033683 1.460030 13 1 0 0.005693 1.033734 1.460097 14 1 0 -1.990674 1.252388 0.523531 15 1 0 -1.297966 -1.250249 -1.157658 16 1 0 0.267610 -2.494099 0.421465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349432 0.000000 3 C 2.969759 2.228538 0.000000 4 C 3.097312 2.766025 1.354886 0.000000 5 C 2.766096 3.097457 2.438527 1.439643 0.000000 6 C 2.228631 2.969822 2.855324 2.438506 1.354884 7 H 1.082739 2.134351 3.594759 3.861408 3.361775 8 H 2.132198 1.083337 2.404488 2.731071 3.325337 9 H 3.709677 2.651443 1.081004 2.137013 3.427607 10 H 3.919196 3.475827 2.130341 1.090353 2.165021 11 H 3.475999 3.919481 3.387800 2.165030 1.090352 12 H 2.344213 2.878335 2.661000 2.755127 2.148125 13 H 2.878511 2.344274 1.085319 2.148124 2.755148 14 H 2.134345 1.082740 2.400746 3.361766 3.861489 15 H 1.083335 2.132199 3.594101 3.325043 2.731078 16 H 2.651624 3.709813 3.925844 3.427587 2.137013 6 7 8 9 10 6 C 0.000000 7 H 2.400763 0.000000 8 H 3.594281 3.093443 0.000000 9 H 3.925837 4.375676 2.547587 0.000000 10 H 3.387762 4.797579 3.108097 2.490341 0.000000 11 H 2.130344 4.114064 3.966894 4.280703 2.430092 12 H 1.085318 2.215918 3.710538 3.686804 3.826758 13 H 2.661053 3.177182 2.932799 1.810949 3.101632 14 H 3.594709 2.507067 1.817546 2.576825 4.114018 15 H 2.404611 1.817541 2.499313 4.354022 3.966398 16 H 1.081002 2.576852 4.354299 4.988454 4.280659 11 12 13 14 15 11 H 0.000000 12 H 3.101634 0.000000 13 H 3.826775 2.067417 0.000000 14 H 4.797781 3.176879 2.215953 0.000000 15 H 3.108243 2.932794 3.710625 3.093450 0.000000 16 H 2.490353 1.810944 3.686864 4.375663 2.547904 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): 4.3352768 3.7317181 2.3908557 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 143.4979850970 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000377 0.000000 -0.000093 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) = 0.106581539797 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-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=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-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 -0.018581168 0.002834041 -0.007355084 2 6 -0.018581257 -0.002856098 -0.007355440 3 6 0.017284164 0.007012832 0.006925058 4 6 0.000421399 0.003234011 0.000646859 5 6 0.000417018 -0.003231146 0.000643366 6 6 0.017289030 -0.006993656 0.006927794 7 1 0.000206294 -0.000098605 -0.000001183 8 1 0.000178664 0.000094815 0.000200049 9 1 0.001226814 0.000539904 0.000698104 10 1 -0.000228896 -0.000234461 -0.000447578 11 1 -0.000230432 0.000234356 -0.000448451 12 1 -0.000505203 -0.000056894 -0.000664204 13 1 -0.000506025 0.000055541 -0.000664853 14 1 0.000204383 0.000098768 -0.000002081 15 1 0.000178133 -0.000094896 0.000199882 16 1 0.001227083 -0.000538510 0.000697763 ------------------------------------------------------------------- Cartesian Forces: Max 0.018581257 RMS 0.005837271 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 = 0.000010758 at pt 45 Maximum DWI gradient std dev = 0.011164728 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.78352 # 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 -1.551921 -0.672799 -0.277277 2 6 0 -1.552679 0.671161 -0.277148 3 6 0 0.420336 1.434625 0.537066 4 6 0 1.231409 0.723469 -0.275680 5 6 0 1.232282 -0.722165 -0.275601 6 6 0 0.421929 -1.434185 0.537104 7 1 0 -1.988623 -1.256206 0.523236 8 1 0 -1.298497 1.250566 -1.156294 9 1 0 0.280294 2.500817 0.429841 10 1 0 1.804786 1.213506 -1.063357 11 1 0 1.806359 -1.211607 -1.063137 12 1 0 0.001537 -1.034572 1.454110 13 1 0 0.000545 1.034610 1.454172 14 1 0 -1.990015 1.253915 0.523496 15 1 0 -1.297010 -1.251752 -1.156507 16 1 0 0.283122 -2.500544 0.429953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343960 0.000000 3 C 2.999032 2.266851 0.000000 4 C 3.113919 2.784580 1.350607 0.000000 5 C 2.784641 3.114059 2.443650 1.445634 0.000000 6 C 2.266938 2.999094 2.868811 2.443634 1.350605 7 H 1.082540 2.131995 3.611627 3.863416 3.361186 8 H 2.129842 1.083151 2.419862 2.730153 3.327480 9 H 3.732139 2.684635 1.080682 2.135730 3.433881 10 H 3.929829 3.490679 2.127663 1.090566 2.166828 11 H 3.490837 3.930106 3.388843 2.166835 1.090565 12 H 2.354106 2.884852 2.667077 2.755988 2.145747 13 H 2.885015 2.354160 1.085045 2.145746 2.756002 14 H 2.131992 1.082541 2.417154 3.361194 3.863501 15 H 1.083149 2.129843 3.610276 3.327199 2.730160 16 H 2.684811 3.732274 3.939017 3.433865 2.135730 6 7 8 9 10 6 C 0.000000 7 H 2.417153 0.000000 8 H 3.610450 3.095319 0.000000 9 H 3.939011 4.389980 2.563499 0.000000 10 H 3.388811 4.796531 3.104895 2.492165 0.000000 11 H 2.127666 4.113449 3.963724 4.282516 2.425113 12 H 1.085044 2.208254 3.704883 3.691315 3.826644 13 H 2.667120 3.173526 2.923813 1.810325 3.102458 14 H 3.611584 2.510121 1.816563 2.591879 4.113424 15 H 2.419990 1.816559 2.502319 4.368771 3.963246 16 H 1.080680 2.591892 4.369041 5.001361 4.282477 11 12 13 14 15 11 H 0.000000 12 H 3.102460 0.000000 13 H 3.826657 2.069182 0.000000 14 H 4.796734 3.173247 2.208299 0.000000 15 H 3.105033 2.923819 3.704962 3.095324 0.000000 16 H 2.492174 1.810321 3.691366 4.389973 2.563816 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): 4.3079222 3.6792111 2.3651989 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 143.2277053838 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000402 0.000000 -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) = 0.103398904730 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-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 -0.019258525 0.002077547 -0.007593788 2 6 -0.019259783 -0.002100165 -0.007594649 3 6 0.017515618 0.007297489 0.007295496 4 6 0.000808750 0.002656133 0.000424459 5 6 0.000805319 -0.002653587 0.000421453 6 6 0.017520668 -0.007277780 0.007297267 7 1 -0.000076954 -0.000093325 -0.000104847 8 1 -0.000077963 0.000087405 0.000088330 9 1 0.001538714 0.000616712 0.000828321 10 1 -0.000154322 -0.000227716 -0.000407327 11 1 -0.000155693 0.000227669 -0.000408138 12 1 -0.000293894 -0.000181488 -0.000528571 13 1 -0.000294675 0.000180607 -0.000529021 14 1 -0.000078188 0.000093157 -0.000105366 15 1 -0.000078345 -0.000087675 0.000088171 16 1 0.001539271 -0.000614983 0.000828209 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259783 RMS 0.005979770 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 = 0.000006170 at pt 34 Maximum DWI gradient std dev = 0.007660037 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.04474 # 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 -1.570031 -0.670862 -0.284396 2 6 0 -1.570790 0.669203 -0.284268 3 6 0 0.436758 1.441415 0.543828 4 6 0 1.232227 0.725830 -0.275282 5 6 0 1.233097 -0.724524 -0.275206 6 6 0 0.438355 -1.440956 0.543867 7 1 0 -1.990947 -1.257501 0.521919 8 1 0 -1.300410 1.251816 -1.156204 9 1 0 0.298801 2.507877 0.439487 10 1 0 1.803516 1.211113 -1.067730 11 1 0 1.805074 -1.209214 -1.067519 12 1 0 -0.001082 -1.036893 1.449593 13 1 0 -0.002083 1.036922 1.449651 14 1 0 -1.992351 1.255206 0.522173 15 1 0 -1.298927 -1.253005 -1.156419 16 1 0 0.301635 -2.507584 0.439599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340066 0.000000 3 C 3.029005 2.304843 0.000000 4 C 3.131052 2.803603 1.347506 0.000000 5 C 2.803657 3.131188 2.448726 1.450355 0.000000 6 C 2.304925 3.029067 2.882371 2.448714 1.347505 7 H 1.082339 2.130413 3.630203 3.867555 3.363619 8 H 2.128248 1.082966 2.437993 2.732569 3.331777 9 H 3.757782 2.720278 1.080399 2.134917 3.439784 10 H 3.941607 3.506197 2.125602 1.090800 2.167986 11 H 3.506343 3.941877 3.390363 2.167992 1.090799 12 H 2.366917 2.895000 2.674719 2.757433 2.143758 13 H 2.895153 2.366968 1.084763 2.143757 2.757443 14 H 2.130410 1.082340 2.436332 3.363640 3.867642 15 H 1.082965 2.128249 3.628132 3.331506 2.732577 16 H 2.720450 3.757916 3.952684 3.439771 2.134916 6 7 8 9 10 6 C 0.000000 7 H 2.436318 0.000000 8 H 3.628301 3.096710 0.000000 9 H 3.952677 4.407699 2.584840 0.000000 10 H 3.390336 4.797811 3.105453 2.493485 0.000000 11 H 2.125604 4.115632 3.963404 4.284471 2.420328 12 H 1.084763 2.206538 3.703596 3.698059 3.827142 13 H 2.674754 3.175003 2.919301 1.809605 3.102859 14 H 3.630164 2.512707 1.815419 2.612546 4.115621 15 H 2.438124 1.815415 2.504821 4.386785 3.962940 16 H 1.080398 2.612550 4.387052 5.015462 4.284436 11 12 13 14 15 11 H 0.000000 12 H 3.102861 0.000000 13 H 3.827151 2.073815 0.000000 14 H 4.798013 3.174741 2.206588 0.000000 15 H 3.105583 2.919316 3.703670 3.096713 0.000000 16 H 2.493491 1.809601 3.698104 4.407695 2.585158 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): 4.2797682 3.6249168 2.3386661 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 142.9307440501 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000422 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) = 0.100218597421 A.U. after 12 cycles NFock= 11 Conv=0.77D-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=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.27D-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=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-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 -0.018868857 0.001436667 -0.007403823 2 6 -0.018870616 -0.001458671 -0.007404731 3 6 0.016863996 0.007052873 0.007166197 4 6 0.001064864 0.002059172 0.000277653 5 6 0.001061937 -0.002056848 0.000274973 6 6 0.016868945 -0.007033765 0.007167412 7 1 -0.000330605 -0.000081964 -0.000196387 8 1 -0.000309661 0.000074220 -0.000014427 9 1 0.001750808 0.000640118 0.000895868 10 1 -0.000081757 -0.000211475 -0.000345149 11 1 -0.000082958 0.000211496 -0.000345880 12 1 -0.000087693 -0.000289443 -0.000377972 13 1 -0.000088439 0.000288946 -0.000378302 14 1 -0.000331491 0.000081502 -0.000196735 15 1 -0.000309920 -0.000074692 -0.000014576 16 1 0.001751448 -0.000638135 0.000895878 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870616 RMS 0.005805233 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= -0.0001503334 Current lowest Hessian eigenvalue = 0.0000210070 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003508 at pt 34 Maximum DWI gradient std dev = 0.005493305 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30598 # 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 -1.588164 -0.669475 -0.291485 2 6 0 -1.588925 0.667795 -0.291358 3 6 0 0.452916 1.448087 0.550617 4 6 0 1.233302 0.727691 -0.275003 5 6 0 1.234170 -0.726383 -0.274929 6 6 0 0.454518 -1.447610 0.550657 7 1 0 -1.995947 -1.258604 0.519487 8 1 0 -1.304857 1.252854 -1.157065 9 1 0 0.319944 2.515303 0.450003 10 1 0 1.802960 1.208813 -1.071498 11 1 0 1.804506 -1.206913 -1.071295 12 1 0 -0.001510 -1.040479 1.446405 13 1 0 -0.002519 1.040503 1.446460 14 1 0 -1.997360 1.256303 0.519738 15 1 0 -1.303376 -1.254049 -1.157282 16 1 0 0.322786 -2.514985 0.450115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337270 0.000000 3 C 3.059283 2.342411 0.000000 4 C 3.148495 2.822910 1.345221 0.000000 5 C 2.822956 3.148629 2.453610 1.454074 0.000000 6 C 2.342487 3.059344 2.895697 2.453600 1.345220 7 H 1.082144 2.129355 3.650216 3.873582 3.368681 8 H 2.127168 1.082792 2.458466 2.737897 3.337993 9 H 3.785960 2.758021 1.080164 2.134341 3.445266 10 H 3.954253 3.522244 2.123941 1.091051 2.168646 11 H 3.522379 3.954517 3.392111 2.168652 1.091051 12 H 2.382304 2.908247 2.683635 2.759426 2.142090 13 H 2.908393 2.382353 1.084473 2.142088 2.759432 14 H 2.129353 1.082144 2.457964 3.368712 3.873670 15 H 1.082790 2.127169 3.647330 3.337730 2.737903 16 H 2.758189 3.786094 3.966481 3.445256 2.134340 6 7 8 9 10 6 C 0.000000 7 H 2.457941 0.000000 8 H 3.647495 3.097718 0.000000 9 H 3.966474 4.428381 2.610828 0.000000 10 H 3.392089 4.801154 3.109306 2.494236 0.000000 11 H 2.123942 4.120279 3.965595 4.286392 2.415727 12 H 1.084473 2.210098 3.706230 3.706714 3.828219 13 H 2.683664 3.181026 2.918821 1.808852 3.102934 14 H 3.650178 2.514907 1.814178 2.638151 4.120281 15 H 2.458599 1.814174 2.506903 4.407555 3.965144 16 H 1.080163 2.638149 4.407818 5.030289 4.286361 11 12 13 14 15 11 H 0.000000 12 H 3.102935 0.000000 13 H 3.828225 2.080982 0.000000 14 H 4.801354 3.180775 2.210152 0.000000 15 H 3.109428 2.918844 3.706301 3.097721 0.000000 16 H 2.494240 1.808848 3.706754 4.428378 2.611146 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): 4.2516822 3.5696607 2.3116953 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 142.6156805536 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000435 0.000000 0.000005 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) = 0.971581341367E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-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= 30 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-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 -0.017908217 0.000974882 -0.006983693 2 6 -0.017910062 -0.000995661 -0.006984501 3 6 0.015787596 0.006514900 0.006750137 4 6 0.001210861 0.001551341 0.000206857 5 6 0.001208275 -0.001549218 0.000204458 6 6 0.015792271 -0.006496946 0.006751005 7 1 -0.000524120 -0.000069550 -0.000262614 8 1 -0.000484400 0.000060399 -0.000094941 9 1 0.001863802 0.000622221 0.000909528 10 1 -0.000022622 -0.000192130 -0.000280892 11 1 -0.000023667 0.000192203 -0.000281537 12 1 0.000077974 -0.000367125 -0.000242610 13 1 0.000077260 0.000366924 -0.000242859 14 1 -0.000524806 0.000068876 -0.000262860 15 1 -0.000484571 -0.000061026 -0.000095073 16 1 0.001864428 -0.000620090 0.000909597 ------------------------------------------------------------------- Cartesian Forces: Max 0.017910062 RMS 0.005466620 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004119220 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56725 # 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 -1.606278 -0.668462 -0.298517 2 6 0 -1.607040 0.666761 -0.298391 3 6 0 0.468837 1.454546 0.557349 4 6 0 1.234580 0.729161 -0.274772 5 6 0 1.235445 -0.727851 -0.274701 6 6 0 0.470443 -1.454051 0.557390 7 1 0 -2.003244 -1.259551 0.516141 8 1 0 -1.311429 1.253716 -1.158736 9 1 0 0.343284 2.522876 0.461104 10 1 0 1.803000 1.206593 -1.074726 11 1 0 1.804534 -1.204692 -1.074531 12 1 0 -0.000113 -1.045122 1.444402 13 1 0 -0.001130 1.045144 1.444455 14 1 0 -2.004665 1.257240 0.516389 15 1 0 -1.309950 -1.254920 -1.158954 16 1 0 0.346133 -2.522532 0.461217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335224 0.000000 3 C 3.089624 2.379530 0.000000 4 C 3.166132 2.842404 1.343492 0.000000 5 C 2.842444 3.166264 2.458221 1.457013 0.000000 6 C 2.379601 3.089684 2.908598 2.458214 1.343492 7 H 1.081959 2.128642 3.671404 3.881240 3.375981 8 H 2.126425 1.082634 2.480851 2.745671 3.345847 9 H 3.816079 2.797456 1.079979 2.133854 3.450302 10 H 3.967557 3.538713 2.122531 1.091315 2.168924 11 H 3.538838 3.967817 3.393916 2.168929 1.091315 12 H 2.399877 2.924053 2.693533 2.761903 2.140696 13 H 2.924192 2.399924 1.084176 2.140694 2.761907 14 H 2.128641 1.081959 2.481697 3.376020 3.881330 15 H 1.082633 2.126426 3.667558 3.345592 2.745676 16 H 2.797621 3.816213 3.980132 3.450294 2.133853 6 7 8 9 10 6 C 0.000000 7 H 2.481665 0.000000 8 H 3.667719 3.098440 0.000000 9 H 3.980124 4.451514 2.640591 0.000000 10 H 3.393898 4.806269 3.115918 2.494422 0.000000 11 H 2.122532 4.127035 3.969897 4.288145 2.411286 12 H 1.084176 2.218149 3.712214 3.716908 3.829810 13 H 2.693556 3.190901 2.921812 1.808118 3.102777 14 H 3.671368 2.516791 1.812907 2.667912 4.127048 15 H 2.480985 1.812904 2.508636 4.430520 3.969458 16 H 1.079978 2.667904 4.430780 5.045408 4.288118 11 12 13 14 15 11 H 0.000000 12 H 3.102778 0.000000 13 H 3.829814 2.090266 0.000000 14 H 4.806467 3.190659 2.218207 0.000000 15 H 3.116032 2.921840 3.712282 3.098442 0.000000 16 H 2.494424 1.808115 3.716942 4.451513 2.640910 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): 4.2242426 3.5140175 2.2845820 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 142.2891777332 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.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) = 0.942795801403E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=6.18D-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=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-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 -0.016667536 0.000660041 -0.006451279 2 6 -0.016669251 -0.000679304 -0.006451946 3 6 0.014527221 0.005843436 0.006194061 4 6 0.001286400 0.001150010 0.000187229 5 6 0.001284112 -0.001148065 0.000185087 6 6 0.014531525 -0.005826883 0.006194710 7 1 -0.000654710 -0.000057781 -0.000302509 8 1 -0.000598335 0.000047807 -0.000151030 9 1 0.001889960 0.000575929 0.000882214 10 1 0.000020736 -0.000172524 -0.000223763 11 1 0.000019830 0.000172633 -0.000224325 12 1 0.000196962 -0.000412961 -0.000133362 13 1 0.000196279 0.000412980 -0.000133558 14 1 -0.000655264 0.000056971 -0.000302686 15 1 -0.000598449 -0.000048531 -0.000151144 16 1 0.001890519 -0.000573757 0.000882302 ------------------------------------------------------------------- Cartesian Forces: Max 0.016669251 RMS 0.005051124 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 = 0.003252784 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82854 # 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 -1.624367 -0.667707 -0.305482 2 6 0 -1.625130 0.665985 -0.305357 3 6 0 0.484550 1.460740 0.563980 4 6 0 1.236037 0.730326 -0.274543 5 6 0 1.236900 -0.729013 -0.274474 6 6 0 0.486161 -1.460227 0.564022 7 1 0 -2.012488 -1.260365 0.512066 8 1 0 -1.319737 1.254434 -1.161076 9 1 0 0.368357 2.530410 0.472538 10 1 0 1.803522 1.204442 -1.077499 11 1 0 1.805044 -1.202539 -1.077310 12 1 0 0.002783 -1.050608 1.443422 13 1 0 0.001757 1.050632 1.443473 14 1 0 -2.013915 1.258042 0.512311 15 1 0 -1.318259 -1.255647 -1.161295 16 1 0 0.371213 -2.530037 0.472652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333692 0.000000 3 C 3.119900 2.416222 0.000000 4 C 3.183923 2.862057 1.342147 0.000000 5 C 2.862091 3.184053 2.462530 1.459339 0.000000 6 C 2.416289 3.119959 2.920967 2.462525 1.342147 7 H 1.081788 2.128156 3.693548 3.890311 3.385188 8 H 2.125903 1.082494 2.504761 2.755470 3.355074 9 H 3.847624 2.838167 1.079841 2.133378 3.454885 10 H 3.981378 3.555530 2.121280 1.091587 2.168907 11 H 3.555647 3.981632 3.395673 2.168910 1.091587 12 H 2.419276 2.941942 2.704142 2.764787 2.139541 13 H 2.942076 2.419323 1.083875 2.139539 2.764789 14 H 2.128155 1.081788 2.507206 3.385235 3.890401 15 H 1.082493 2.125904 3.688556 3.354825 2.755473 16 H 2.838328 3.847758 3.993430 3.454879 2.133377 6 7 8 9 10 6 C 0.000000 7 H 2.507167 0.000000 8 H 3.688714 3.098954 0.000000 9 H 3.993423 4.476601 2.673288 0.000000 10 H 3.395657 4.812890 3.124777 2.494094 0.000000 11 H 2.121280 4.135579 3.975927 4.289640 2.406982 12 H 1.083875 2.229964 3.720980 3.728264 3.831834 13 H 2.704162 3.203967 2.927722 1.807444 3.102469 14 H 3.693513 2.518408 1.811662 2.701059 4.135600 15 H 2.504896 1.811660 2.510081 4.455144 3.975497 16 H 1.079841 2.701046 4.455401 5.060448 4.289616 11 12 13 14 15 11 H 0.000000 12 H 3.102470 0.000000 13 H 3.831837 2.101241 0.000000 14 H 4.813087 3.203733 2.230026 0.000000 15 H 3.124884 2.927754 3.721046 3.098956 0.000000 16 H 2.494094 1.807441 3.728295 4.476601 2.673606 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): 4.1978015 3.4583491 2.2575059 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 141.9559867356 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000445 0.000000 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) = 0.916141463588E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=2.74D-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=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-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 -0.015313613 0.000448372 -0.005874988 2 6 -0.015315103 -0.000466005 -0.005875507 3 6 0.013210914 0.005134232 0.005586733 4 6 0.001323035 0.000843987 0.000196178 5 6 0.001321024 -0.000842188 0.000194289 6 6 0.013214788 -0.005119169 0.005587235 7 1 -0.000731352 -0.000047068 -0.000320397 8 1 -0.000660056 0.000036986 -0.000185497 9 1 0.001846124 0.000512627 0.000826769 10 1 0.000049828 -0.000153717 -0.000176762 11 1 0.000049049 0.000153845 -0.000177247 12 1 0.000275680 -0.000430815 -0.000050691 13 1 0.000275031 0.000430982 -0.000050849 14 1 -0.000731807 0.000046182 -0.000320530 15 1 -0.000660135 -0.000037759 -0.000185597 16 1 0.001846594 -0.000510492 0.000826860 ------------------------------------------------------------------- Cartesian Forces: Max 0.015315103 RMS 0.004608047 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727558 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.08985 # 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 -1.642445 -0.667132 -0.312377 2 6 0 -1.643210 0.665389 -0.312252 3 6 0 0.500085 1.466637 0.570491 4 6 0 1.237675 0.731250 -0.274285 5 6 0 1.238535 -0.729935 -0.274218 6 6 0 0.501700 -1.466107 0.570534 7 1 0 -2.023382 -1.261063 0.507417 8 1 0 -1.329449 1.255031 -1.163959 9 1 0 0.394709 2.537751 0.484092 10 1 0 1.804428 1.202349 -1.079904 11 1 0 1.805940 -1.200445 -1.079722 12 1 0 0.006925 -1.056736 1.443314 13 1 0 0.005890 1.056762 1.443364 14 1 0 -2.024816 1.258727 0.507661 15 1 0 -1.327972 -1.256255 -1.164179 16 1 0 0.397572 -2.537348 0.484207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332521 0.000000 3 C 3.150057 2.452539 0.000000 4 C 3.201876 2.881888 1.341074 0.000000 5 C 2.881917 3.202004 2.466531 1.461186 0.000000 6 C 2.452601 3.150115 2.932745 2.466527 1.341074 7 H 1.081633 2.127817 3.716479 3.900624 3.396050 8 H 2.125527 1.082371 2.529879 2.766945 3.365452 9 H 3.880159 2.879760 1.079747 2.132878 3.459025 10 H 3.995621 3.572650 2.120132 1.091863 2.168661 11 H 3.572758 3.995871 3.397321 2.168663 1.091863 12 H 2.440219 2.961532 2.715223 2.767993 2.138592 13 H 2.961662 2.440265 1.083574 2.138590 2.767993 14 H 2.127816 1.081633 2.534225 3.396103 3.900714 15 H 1.082371 2.125528 3.710123 3.365209 2.766948 16 H 2.879918 3.880292 4.006227 3.459020 2.132878 6 7 8 9 10 6 C 0.000000 7 H 2.534180 0.000000 8 H 3.710277 3.099317 0.000000 9 H 4.006220 4.503188 2.708166 0.000000 10 H 3.397308 4.820801 3.135446 2.493328 0.000000 11 H 2.120132 4.145648 3.983355 4.290827 2.402794 12 H 1.083574 2.244951 3.732028 3.740430 3.834202 13 H 2.715240 3.219667 2.936080 1.806852 3.102066 14 H 3.716444 2.519791 1.810486 2.736888 4.145678 15 H 2.530013 1.810484 2.511286 4.480949 3.982934 16 H 1.079747 2.736871 4.481204 5.075100 4.290806 11 12 13 14 15 11 H 0.000000 12 H 3.102067 0.000000 13 H 3.834205 2.113498 0.000000 14 H 4.820996 3.219439 2.245016 0.000000 15 H 3.135546 2.936117 3.732092 3.099318 0.000000 16 H 2.493328 1.806849 3.740457 4.503188 2.708483 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): 4.1725625 3.4028637 2.2305669 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 141.6193376329 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000439 0.000000 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) = 0.891750439055E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0042 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=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-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 -0.013940696 0.000305545 -0.005293886 2 6 -0.013941939 -0.000321543 -0.005294271 3 6 0.011907005 0.004439590 0.004977655 4 6 0.001340895 0.000615492 0.000218384 5 6 0.001339152 -0.000613806 0.000216740 6 6 0.011910427 -0.004426010 0.004978055 7 1 -0.000766167 -0.000037513 -0.000321887 8 1 -0.000681660 0.000028004 -0.000202768 9 1 0.001749677 0.000441328 0.000754037 10 1 0.000067425 -0.000135983 -0.000139813 11 1 0.000066760 0.000136118 -0.000140228 12 1 0.000323966 -0.000426261 0.000009419 13 1 0.000323357 0.000426525 0.000009288 14 1 -0.000766541 0.000036597 -0.000321987 15 1 -0.000681715 -0.000028787 -0.000202857 16 1 0.001750053 -0.000439297 0.000754119 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941939 RMS 0.004164862 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 = 0.002442775 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.35117 # 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 -1.660542 -0.666685 -0.319203 2 6 0 -1.661308 0.664922 -0.319078 3 6 0 0.515469 1.472223 0.576875 4 6 0 1.239509 0.731986 -0.273976 5 6 0 1.240367 -0.730669 -0.273911 6 6 0 0.517089 -1.471675 0.576918 7 1 0 -2.035703 -1.261657 0.502316 8 1 0 -1.340296 1.255526 -1.167275 9 1 0 0.421910 2.544776 0.495590 10 1 0 1.805637 1.200311 -1.082024 11 1 0 1.807140 -1.198405 -1.081848 12 1 0 0.012142 -1.063313 1.443960 13 1 0 0.011097 1.063343 1.444007 14 1 0 -2.037141 1.259306 0.502558 15 1 0 -1.338820 -1.256762 -1.167497 16 1 0 0.424779 -2.544341 0.495707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331607 0.000000 3 C 3.180079 2.488539 0.000000 4 C 3.220034 2.901943 1.340199 0.000000 5 C 2.901968 3.220161 2.470232 1.462655 0.000000 6 C 2.488597 3.180136 2.943899 2.470229 1.340198 7 H 1.081494 2.127572 3.740071 3.912065 3.408388 8 H 2.125248 1.082266 2.555950 2.779833 3.376817 9 H 3.913307 2.921872 1.079690 2.132348 3.462736 10 H 4.010233 3.590047 2.119060 1.092141 2.168239 11 H 3.590148 4.010478 3.398827 2.168241 1.092140 12 H 2.462504 2.982538 2.726557 2.771431 2.137819 13 H 2.982664 2.462549 1.083279 2.137817 2.771431 14 H 2.127571 1.081494 2.562553 3.408447 3.912156 15 H 1.082265 2.125249 3.732101 3.376578 2.779834 16 H 2.922025 3.913439 4.018408 3.462732 2.132347 6 7 8 9 10 6 C 0.000000 7 H 2.562502 0.000000 8 H 3.732253 3.099570 0.000000 9 H 4.018401 4.530875 2.744568 0.000000 10 H 3.398817 4.829835 3.147573 2.492218 0.000000 11 H 2.119059 4.157044 3.991920 4.291687 2.398717 12 H 1.083279 2.262676 3.744950 3.753081 3.836823 13 H 2.726571 3.237560 2.946522 1.806351 3.101607 14 H 3.740037 2.520963 1.809406 2.774782 4.157082 15 H 2.556084 1.809404 2.512289 4.507518 3.991507 16 H 1.079689 2.774760 4.507770 5.089118 4.291669 11 12 13 14 15 11 H 0.000000 12 H 3.101608 0.000000 13 H 3.836824 2.126656 0.000000 14 H 4.830029 3.237338 2.262743 0.000000 15 H 3.147666 2.946562 3.745013 3.099570 0.000000 16 H 2.492217 1.806349 3.753104 4.530875 2.744884 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): 4.1486424 3.3476661 2.2038136 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 141.2813590656 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000425 0.000000 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) = 0.869644549728E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-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 -0.012601297 0.000208213 -0.004729873 2 6 -0.012602304 -0.000222630 -0.004730143 3 6 0.010651629 0.003785253 0.004392858 4 6 0.001351306 0.000447286 0.000244431 5 6 0.001349817 -0.000445679 0.000243021 6 6 0.010654597 -0.003773104 0.004393181 7 1 -0.000770410 -0.000029178 -0.000312124 8 1 -0.000674599 0.000020747 -0.000207186 9 1 0.001616494 0.000368746 0.000672359 10 1 0.000076353 -0.000119295 -0.000111549 11 1 0.000075790 0.000119428 -0.000111901 12 1 0.000350882 -0.000404915 0.000052037 13 1 0.000350320 0.000405242 0.000051924 14 1 -0.000770716 0.000028265 -0.000312198 15 1 -0.000674642 -0.000021512 -0.000207264 16 1 0.001616778 -0.000366865 0.000672426 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602304 RMS 0.003736592 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 = 0.002327272 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61249 # 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 -1.678690 -0.666333 -0.325963 2 6 0 -1.679458 0.664549 -0.325839 3 6 0 0.530722 1.477483 0.583130 4 6 0 1.241572 0.732572 -0.273602 5 6 0 1.242428 -0.731252 -0.273539 6 6 0 0.532346 -1.476917 0.583173 7 1 0 -2.049281 -1.262153 0.496853 8 1 0 -1.352075 1.255937 -1.170934 9 1 0 0.449552 2.551387 0.506888 10 1 0 1.807083 1.198330 -1.083934 11 1 0 1.808576 -1.196421 -1.083764 12 1 0 0.018335 -1.070161 1.445272 13 1 0 0.017280 1.070198 1.445318 14 1 0 -2.050725 1.259786 0.497094 15 1 0 -1.350599 -1.257186 -1.171157 16 1 0 0.452426 -2.550920 0.507006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330883 0.000000 3 C 3.209969 2.524279 0.000000 4 C 3.238458 2.922289 1.339473 0.000000 5 C 2.922310 3.238583 2.473644 1.463824 0.000000 6 C 2.524333 3.210025 2.954401 2.473642 1.339473 7 H 1.081372 2.127387 3.764235 3.924569 3.422091 8 H 2.125035 1.082176 2.582778 2.793943 3.389053 9 H 3.946743 2.964165 1.079662 2.131795 3.466040 10 H 4.025184 3.607714 2.118047 1.092416 2.167686 11 H 3.607809 4.025425 3.400178 2.167688 1.092416 12 H 2.486010 3.004756 2.737941 2.775011 2.137189 13 H 3.004878 2.486055 1.082992 2.137187 2.775010 14 H 2.127386 1.081372 2.592038 3.422155 3.924661 15 H 1.082175 2.125036 3.754371 3.388819 2.793943 16 H 2.964315 3.946873 4.029883 3.466038 2.131794 6 7 8 9 10 6 C 0.000000 7 H 2.591982 0.000000 8 H 3.754520 3.099740 0.000000 9 H 4.029877 4.559315 2.781930 0.000000 10 H 3.400169 4.839877 3.160881 2.490857 0.000000 11 H 2.118047 4.169621 4.001421 4.292224 2.394752 12 H 1.082992 2.282848 3.759426 3.765916 3.839604 13 H 2.737952 3.257318 2.958784 1.805943 3.101117 14 H 3.764201 2.521940 1.808437 2.814198 4.169665 15 H 2.582913 1.808436 2.513123 4.534491 4.001016 16 H 1.079662 2.814172 4.534740 5.102307 4.292210 11 12 13 14 15 11 H 0.000000 12 H 3.101118 0.000000 13 H 3.839605 2.140359 0.000000 14 H 4.840070 3.257101 2.282918 0.000000 15 H 3.160968 2.958827 3.759488 3.099740 0.000000 16 H 2.490855 1.805941 3.765936 4.559314 2.782244 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): 4.1261137 3.2927959 2.1772652 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 140.9434331477 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000403 0.000000 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) = 0.849775731957E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-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=7.10D-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=1.56D-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 -0.011324082 0.000141202 -0.004194823 2 6 -0.011324881 -0.000154124 -0.004194998 3 6 0.009463488 0.003182122 0.003845215 4 6 0.001359527 0.000324782 0.000268786 5 6 0.001358272 -0.000323226 0.000267596 6 6 0.009466009 -0.003171328 0.003845478 7 1 -0.000753136 -0.000022098 -0.000295168 8 1 -0.000648160 0.000015035 -0.000202456 9 1 0.001460228 0.000299539 0.000587806 10 1 0.000079165 -0.000103535 -0.000090306 11 1 0.000078692 0.000103659 -0.000090600 12 1 0.000363267 -0.000371705 0.000081730 13 1 0.000362758 0.000372068 0.000081631 14 1 -0.000753382 0.000021211 -0.000295221 15 1 -0.000648194 -0.000015764 -0.000202524 16 1 0.001460429 -0.000297840 0.000587855 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324881 RMS 0.003331240 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 = 0.002321112 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87381 # 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 -1.696928 -0.666053 -0.332662 2 6 0 -1.697698 0.664248 -0.332538 3 6 0 0.545856 1.482400 0.589257 4 6 0 1.243904 0.733039 -0.273152 5 6 0 1.244758 -0.731717 -0.273091 6 6 0 0.547484 -1.481817 0.589301 7 1 0 -2.063999 -1.262560 0.491094 8 1 0 -1.364627 1.256277 -1.174858 9 1 0 0.477254 2.557509 0.517865 10 1 0 1.808715 1.196415 -1.085699 11 1 0 1.810200 -1.194503 -1.085535 12 1 0 0.025460 -1.077111 1.447197 13 1 0 0.024396 1.077155 1.447241 14 1 0 -2.065447 1.260176 0.491334 15 1 0 -1.363153 -1.257540 -1.175083 16 1 0 0.480132 -2.557010 0.517984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330302 0.000000 3 C 3.239733 2.559807 0.000000 4 C 3.257222 2.943005 1.338865 0.000000 5 C 2.943023 3.257346 2.476776 1.464756 0.000000 6 C 2.559858 3.239788 2.964217 2.476775 1.338865 7 H 1.081266 2.127237 3.788903 3.938110 3.437099 8 H 2.124870 1.082099 2.610207 2.809144 3.402087 9 H 3.980178 3.006332 1.079658 2.131232 3.468959 10 H 4.040469 3.625657 2.117092 1.092685 2.167042 11 H 3.625745 4.040706 3.401368 2.167043 1.092685 12 H 2.510675 3.028046 2.749176 2.778642 2.136674 13 H 3.028165 2.510719 1.082720 2.136672 2.778641 14 H 2.127237 1.081265 2.622571 3.437167 3.938203 15 H 1.082098 2.124870 3.776835 3.401857 2.809142 16 H 3.006478 3.980306 4.040573 3.468957 2.131231 6 7 8 9 10 6 C 0.000000 7 H 2.622510 0.000000 8 H 3.776981 3.099848 0.000000 9 H 4.040568 4.588203 2.819760 0.000000 10 H 3.401360 4.850850 3.175159 2.489334 0.000000 11 H 2.117091 4.183277 4.011711 4.292462 2.390918 12 H 1.082720 2.305290 3.775211 3.778656 3.842458 13 H 2.749185 3.278700 2.972688 1.805621 3.100614 14 H 3.788870 2.522737 1.807584 2.854663 4.183328 15 H 2.610341 1.807583 2.513817 4.561553 4.011313 16 H 1.079658 2.854632 4.561799 5.114519 4.292450 11 12 13 14 15 11 H 0.000000 12 H 3.100614 0.000000 13 H 3.842458 2.154267 0.000000 14 H 4.851042 3.278487 2.305362 0.000000 15 H 3.175241 2.972734 3.775271 3.099848 0.000000 16 H 2.489333 1.805620 3.778673 4.588201 2.820070 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): 4.1050316 3.2382553 2.1509258 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 140.6064699982 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000373 0.000000 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) = 0.832050740468E-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=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-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 -0.010124011 0.000094707 -0.003694864 2 6 -0.010124634 -0.000106233 -0.003694962 3 6 0.008351897 0.002633729 0.003340629 4 6 0.001367147 0.000236101 0.000288107 5 6 0.001366102 -0.000234573 0.000287118 6 6 0.008353990 -0.002624202 0.003340843 7 1 -0.000721161 -0.000016265 -0.000273969 8 1 -0.000609339 0.000010645 -0.000191502 9 1 0.001292172 0.000236695 0.000504706 10 1 0.000077880 -0.000088607 -0.000074410 11 1 0.000077486 0.000088721 -0.000074654 12 1 0.000365670 -0.000330715 0.000101937 13 1 0.000365220 0.000331098 0.000101848 14 1 -0.000721357 0.000015420 -0.000274006 15 1 -0.000609365 -0.000011325 -0.000191561 16 1 0.001292304 -0.000235193 0.000504739 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124634 RMS 0.002952899 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 = 0.002372927 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13513 # 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 -1.715292 -0.665828 -0.339299 2 6 0 -1.716062 0.664002 -0.339175 3 6 0 0.560876 1.486952 0.595256 4 6 0 1.246555 0.733413 -0.272619 5 6 0 1.247407 -0.732087 -0.272559 6 6 0 0.562507 -1.486352 0.595301 7 1 0 -2.079770 -1.262886 0.485089 8 1 0 -1.377836 1.256559 -1.178982 9 1 0 0.504657 2.563085 0.528420 10 1 0 1.810497 1.194579 -1.087373 11 1 0 1.811974 -1.192665 -1.087215 12 1 0 0.033510 -1.083995 1.449701 13 1 0 0.032436 1.084047 1.449743 14 1 0 -2.081222 1.260484 0.485328 15 1 0 -1.376361 -1.257837 -1.179207 16 1 0 0.507538 -2.562554 0.528540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329830 0.000000 3 C 3.269372 2.595160 0.000000 4 C 3.276409 2.964177 1.338351 0.000000 5 C 2.964192 3.276531 2.479630 1.465500 0.000000 6 C 2.595208 3.269426 2.973304 2.479629 1.338351 7 H 1.081175 2.127109 3.814021 3.952691 3.453388 8 H 2.124739 1.082033 2.638106 2.825350 3.415877 9 H 4.013351 3.048086 1.079671 2.130675 3.471513 10 H 4.056097 3.643890 2.116194 1.092946 2.166342 11 H 3.643973 4.056330 3.402396 2.166343 1.092946 12 H 2.536472 3.052306 2.760065 2.782235 2.136250 13 H 3.052423 2.536516 1.082464 2.136249 2.782234 14 H 2.127109 1.081174 2.654064 3.453460 3.952785 15 H 1.082033 2.124739 3.799405 3.415651 2.825347 16 H 3.048227 4.013476 4.050406 3.471512 2.130674 6 7 8 9 10 6 C 0.000000 7 H 2.653999 0.000000 8 H 3.799548 3.099911 0.000000 9 H 4.050402 4.617271 2.857623 0.000000 10 H 3.402390 4.862710 3.190251 2.487733 0.000000 11 H 2.116194 4.197945 4.022686 4.292436 2.387244 12 H 1.082464 2.329899 3.792105 3.791032 3.845299 13 H 2.760072 3.301525 2.988113 1.805375 3.100109 14 H 3.813988 2.523370 1.806847 2.895755 4.198001 15 H 2.638240 1.806846 2.514397 4.588427 4.022294 16 H 1.079671 2.895719 4.588669 5.125639 4.292426 11 12 13 14 15 11 H 0.000000 12 H 3.100110 0.000000 13 H 3.845299 2.168042 0.000000 14 H 4.862901 3.301316 2.329974 0.000000 15 H 3.190328 2.988163 3.792165 3.099911 0.000000 16 H 2.487732 1.805374 3.791047 4.617268 2.857930 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): 4.0854505 3.1840286 2.1247944 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 140.2711121967 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000335 0.000000 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) = 0.816346942761E-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=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-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 -0.009008081 0.000062336 -0.003232797 2 6 -0.009008561 -0.000072572 -0.003232836 3 6 0.007321250 0.002140306 0.002881290 4 6 0.001373278 0.000172061 0.000300422 5 6 0.001372417 -0.000170548 0.000299613 6 6 0.007322938 -0.002131953 0.002881462 7 1 -0.000679478 -0.000011610 -0.000250589 8 1 -0.000563224 0.000007337 -0.000176554 9 1 0.001121508 0.000181914 0.000426136 10 1 0.000074157 -0.000074476 -0.000062376 11 1 0.000073832 0.000074578 -0.000062576 12 1 0.000360822 -0.000285300 0.000114975 13 1 0.000360435 0.000285690 0.000114895 14 1 -0.000679631 0.000010817 -0.000250613 15 1 -0.000563246 -0.000007963 -0.000176606 16 1 0.001121584 -0.000180614 0.000426154 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008561 RMS 0.002603469 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 = 0.002441296 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39645 # 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 -1.733815 -0.665646 -0.345874 2 6 0 -1.734585 0.663799 -0.345750 3 6 0 0.575776 1.491109 0.601127 4 6 0 1.249579 0.733711 -0.271998 5 6 0 1.250430 -0.732382 -0.271940 6 6 0 0.577410 -1.490492 0.601172 7 1 0 -2.096531 -1.263139 0.478875 8 1 0 -1.391606 1.256794 -1.183244 9 1 0 0.531428 2.568073 0.538474 10 1 0 1.812409 1.192845 -1.089000 11 1 0 1.813877 -1.190929 -1.088846 12 1 0 0.042494 -1.090645 1.452761 13 1 0 0.041411 1.090707 1.452802 14 1 0 -2.097987 1.260717 0.479114 15 1 0 -1.390132 -1.258088 -1.183471 16 1 0 0.534312 -2.567511 0.538594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329444 0.000000 3 C 3.298880 2.630359 0.000000 4 C 3.296103 2.985895 1.337914 0.000000 5 C 2.985906 3.296223 2.482201 1.466093 0.000000 6 C 2.630404 3.298932 2.981602 2.482200 1.337914 7 H 1.081098 2.126993 3.839538 3.968334 3.470962 8 H 2.124634 1.081977 2.666360 2.842507 3.430401 9 H 4.046026 3.089163 1.079695 2.130139 3.473721 10 H 4.072090 3.662441 2.115361 1.093194 2.165619 11 H 3.662519 4.072320 3.403268 2.165620 1.093194 12 H 2.563393 3.077454 2.770401 2.785700 2.135897 13 H 3.077569 2.563435 1.082228 2.135896 2.785698 14 H 2.126993 1.081098 2.686443 3.471038 3.968428 15 H 1.081977 2.124634 3.821998 3.430178 2.842503 16 H 3.089300 4.046149 4.059314 3.473720 2.130138 6 7 8 9 10 6 C 0.000000 7 H 2.686375 0.000000 8 H 3.822139 3.099939 0.000000 9 H 4.059310 4.646278 2.895138 0.000000 10 H 3.403263 4.875438 3.206038 2.486128 0.000000 11 H 2.115361 4.213580 4.034276 4.292195 2.383774 12 H 1.082228 2.356615 3.809939 3.802787 3.848048 13 H 2.770407 3.325645 3.004973 1.805194 3.099616 14 H 3.839505 2.523856 1.806218 2.937095 4.213642 15 H 2.666493 1.806217 2.514882 4.614866 4.033889 16 H 1.079695 2.937055 4.615105 5.135584 4.292187 11 12 13 14 15 11 H 0.000000 12 H 3.099617 0.000000 13 H 3.848047 2.181351 0.000000 14 H 4.875628 3.325439 2.356691 0.000000 15 H 3.206110 3.005025 3.809998 3.099939 0.000000 16 H 2.486127 1.805193 3.802799 4.646274 2.895442 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): 4.0674313 3.1300982 2.0988708 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 139.9378801225 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000289 0.000000 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) = 0.802522863221E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=2.21D-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=6.31D-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=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.33D-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 -0.007978650 0.000039831 -0.002809523 2 6 -0.007979017 -0.000048884 -0.002809518 3 6 0.006373401 0.001701142 0.002467391 4 6 0.001375561 0.000125757 0.000304684 5 6 0.001374856 -0.000124253 0.000304032 6 6 0.006374714 -0.001693868 0.002467526 7 1 -0.000631753 -0.000008009 -0.000226445 8 1 -0.000513469 0.000004880 -0.000159299 9 1 0.000955560 0.000135851 0.000354282 10 1 0.000069344 -0.000061191 -0.000052942 11 1 0.000069078 0.000061280 -0.000053103 12 1 0.000350231 -0.000238239 0.000122250 13 1 0.000349908 0.000238626 0.000122180 14 1 -0.000631870 0.000007274 -0.000226459 15 1 -0.000513487 -0.000005449 -0.000159344 16 1 0.000955593 -0.000134748 0.000354289 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979017 RMS 0.002283613 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 = 0.002496634 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.65777 # 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 -1.752524 -0.665497 -0.352381 2 6 0 -1.753296 0.663629 -0.352258 3 6 0 0.590540 1.494839 0.606866 4 6 0 1.253035 0.733948 -0.271291 5 6 0 1.253884 -0.732616 -0.271235 6 6 0 0.592177 -1.494205 0.606911 7 1 0 -2.114232 -1.263327 0.472485 8 1 0 -1.405861 1.256991 -1.187592 9 1 0 0.557269 2.572444 0.547970 10 1 0 1.814449 1.191239 -1.090606 11 1 0 1.815910 -1.189320 -1.090456 12 1 0 0.052413 -1.096892 1.456353 13 1 0 0.051322 1.096965 1.456392 14 1 0 -2.115690 1.260884 0.472723 15 1 0 -1.404388 -1.258300 -1.187820 16 1 0 0.560155 -2.571852 0.548090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329127 0.000000 3 C 3.328237 2.665407 0.000000 4 C 3.316385 3.008243 1.337540 0.000000 5 C 3.008252 3.316504 2.484480 1.466564 0.000000 6 C 2.665450 3.328288 2.989045 2.484480 1.337540 7 H 1.081035 2.126884 3.865401 3.985071 3.489839 8 H 2.124550 1.081930 2.694859 2.860578 3.445648 9 H 4.077995 3.129329 1.079726 2.129635 3.475599 10 H 4.088489 3.681349 2.114601 1.093424 2.164906 11 H 3.681423 4.088716 3.403990 2.164907 1.093424 12 H 2.591413 3.103400 2.779978 2.788946 2.135600 13 H 3.103513 2.591455 1.082014 2.135599 2.788945 14 H 2.126883 1.081035 2.719634 3.489918 3.985166 15 H 1.081930 2.124551 3.844530 3.445428 2.860574 16 H 3.129461 4.078115 4.067229 3.475598 2.129634 6 7 8 9 10 6 C 0.000000 7 H 2.719563 0.000000 8 H 3.844669 3.099943 0.000000 9 H 4.067226 4.675014 2.931974 0.000000 10 H 3.403986 4.889036 3.222441 2.484584 0.000000 11 H 2.114600 4.230163 4.046441 4.291793 2.380560 12 H 1.082014 2.385382 3.828547 3.813668 3.850625 13 H 2.779983 3.350921 3.023184 1.805064 3.099145 14 H 3.865368 2.524211 1.805691 2.978350 4.230229 15 H 2.694992 1.805690 2.515292 4.640654 4.046060 16 H 1.079726 2.978305 4.640889 5.144297 4.291787 11 12 13 14 15 11 H 0.000000 12 H 3.099146 0.000000 13 H 3.850625 2.193856 0.000000 14 H 4.889224 3.350717 2.385459 0.000000 15 H 3.222508 3.023239 3.828606 3.099943 0.000000 16 H 2.484582 1.805063 3.813678 4.675008 2.932274 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): 4.0510424 3.0764557 2.0731602 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 139.6072698417 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000237 0.000000 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) = 0.790425650537E-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=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-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 -0.007035402 0.000024288 -0.002424869 2 6 -0.007035672 -0.000032261 -0.002424829 3 6 0.005508910 0.001315567 0.002097966 4 6 0.001370916 0.000092110 0.000300629 5 6 0.001370345 -0.000090615 0.000300114 6 6 0.005509880 -0.001309277 0.002098070 7 1 -0.000580738 -0.000005305 -0.000202517 8 1 -0.000462683 0.000003073 -0.000141001 9 1 0.000799990 0.000098386 0.000290597 10 1 0.000064505 -0.000048876 -0.000045075 11 1 0.000064293 0.000048955 -0.000045203 12 1 0.000334720 -0.000191887 0.000124570 13 1 0.000334462 0.000192262 0.000124512 14 1 -0.000580827 0.000004629 -0.000202523 15 1 -0.000462695 -0.000003584 -0.000141040 16 1 0.000799995 -0.000097464 0.000290598 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035672 RMS 0.001993255 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 = 0.002520930 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.91909 # 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 -1.771443 -0.665377 -0.358812 2 6 0 -1.772215 0.663487 -0.358688 3 6 0 0.605145 1.498104 0.612466 4 6 0 1.256978 0.734137 -0.270500 5 6 0 1.257825 -0.732801 -0.270445 6 6 0 0.606784 -1.497453 0.612511 7 1 0 -2.132827 -1.263459 0.465946 8 1 0 -1.420533 1.257158 -1.191972 9 1 0 0.581927 2.576182 0.556882 10 1 0 1.816641 1.189791 -1.092201 11 1 0 1.818096 -1.187870 -1.092055 12 1 0 0.063248 -1.102572 1.460440 13 1 0 0.062149 1.102657 1.460477 14 1 0 -2.134288 1.260995 0.466184 15 1 0 -1.419060 -1.258483 -1.192201 16 1 0 0.584813 -2.575561 0.557002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328864 0.000000 3 C 3.357409 2.700290 0.000000 4 C 3.337329 3.031299 1.337221 0.000000 5 C 3.031306 3.337447 2.486455 1.466938 0.000000 6 C 2.700331 3.357459 2.995558 2.486455 1.337221 7 H 1.080984 2.126778 3.891553 4.002939 3.510042 8 H 2.124484 1.081890 2.723495 2.879535 3.461611 9 H 4.109081 3.168383 1.079760 2.129174 3.477164 10 H 4.105344 3.700665 2.113922 1.093634 2.164236 11 H 3.700734 4.105568 3.404570 2.164236 1.093634 12 H 2.620478 3.130034 2.788589 2.791889 2.135347 13 H 3.130146 2.620520 1.081825 2.135346 2.791888 14 H 2.126777 1.080984 2.753563 3.510123 4.003033 15 H 1.081890 2.124484 3.866911 3.461394 2.879530 16 H 3.168511 4.109198 4.074093 3.477164 2.129174 6 7 8 9 10 6 C 0.000000 7 H 2.753489 0.000000 8 H 3.867048 3.099929 0.000000 9 H 4.074091 4.703297 2.967854 0.000000 10 H 3.404567 4.903524 3.239412 2.483157 0.000000 11 H 2.113922 4.247691 4.059170 4.291293 2.377662 12 H 1.081825 2.416122 3.847755 3.823438 3.852958 13 H 2.788592 3.377205 3.042647 1.804973 3.098709 14 H 3.891520 2.524454 1.805254 3.019233 4.247761 15 H 2.723627 1.805254 2.515641 4.665608 4.058794 16 H 1.079760 3.019184 4.665840 5.151744 4.291287 11 12 13 14 15 11 H 0.000000 12 H 3.098709 0.000000 13 H 3.852958 2.205230 0.000000 14 H 4.903712 3.377004 2.416200 0.000000 15 H 3.239475 3.042704 3.847813 3.099929 0.000000 16 H 2.483156 1.804973 3.823446 4.703288 2.968151 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): 4.0363561 3.0231120 2.0476746 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 139.2798077330 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.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) = 0.779896828314E-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=4.63D-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=2.97D-09 Max=2.12D-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 -0.006176490 0.000013672 -0.002078046 2 6 -0.006176694 -0.000020667 -0.002077987 3 6 0.004727537 0.000983180 0.001771244 4 6 0.001356248 0.000067479 0.000288807 5 6 0.001355791 -0.000065999 0.000288406 6 6 0.004728208 -0.000977779 0.001771320 7 1 -0.000528560 -0.000003325 -0.000179494 8 1 -0.000412703 0.000001745 -0.000122590 9 1 0.000658927 0.000068831 0.000235858 10 1 0.000060415 -0.000037711 -0.000038009 11 1 0.000060248 0.000037782 -0.000038109 12 1 0.000314851 -0.000148245 0.000122457 13 1 0.000314653 0.000148603 0.000122407 14 1 -0.000528626 0.000002711 -0.000179494 15 1 -0.000412714 -0.000002201 -0.000122624 16 1 0.000658910 -0.000068076 0.000235853 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176694 RMS 0.001731822 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 = 0.002508279 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18040 # 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 -1.790581 -0.665278 -0.365152 2 6 0 -1.791354 0.663367 -0.365028 3 6 0 0.619560 1.500870 0.617918 4 6 0 1.261458 0.734287 -0.269634 5 6 0 1.262304 -0.732945 -0.269580 6 6 0 0.621201 -1.500203 0.617964 7 1 0 -2.152274 -1.263545 0.459286 8 1 0 -1.435559 1.257299 -1.196332 9 1 0 0.605206 2.579281 0.565214 10 1 0 1.819036 1.188531 -1.093774 11 1 0 1.820486 -1.186607 -1.093633 12 1 0 0.074939 -1.107536 1.464958 13 1 0 0.073833 1.107635 1.464993 14 1 0 -2.153738 1.261057 0.459525 15 1 0 -1.434086 -1.258641 -1.196563 16 1 0 0.608093 -2.578633 0.565334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328645 0.000000 3 C 3.386355 2.734977 0.000000 4 C 3.358995 3.055125 1.336948 0.000000 5 C 3.055130 3.359111 2.488113 1.467233 0.000000 6 C 2.735015 3.386403 3.001073 2.488113 1.336948 7 H 1.080946 2.126675 3.917935 4.021968 3.531590 8 H 2.124431 1.081856 2.752153 2.899347 3.478277 9 H 4.139147 3.206178 1.079793 2.128765 3.478434 10 H 4.122721 3.720454 2.113336 1.093818 2.163635 11 H 3.720520 4.122942 3.405020 2.163636 1.093818 12 H 2.650483 3.157213 2.796046 2.794450 2.135129 13 H 3.157323 2.650523 1.081660 2.135128 2.794449 14 H 2.126674 1.080945 2.788150 3.531674 4.022062 15 H 1.081856 2.124431 3.889050 3.478063 2.899340 16 H 3.206301 4.139261 4.079858 3.478433 2.128764 6 7 8 9 10 6 C 0.000000 7 H 2.788073 0.000000 8 H 3.889184 3.099904 0.000000 9 H 4.079856 4.730986 3.002566 0.000000 10 H 3.405018 4.918940 3.256936 2.481896 0.000000 11 H 2.113336 4.266181 4.072475 4.290756 2.375138 12 H 1.081660 2.448713 3.867366 3.831885 3.854985 13 H 2.796049 3.404335 3.063220 1.804910 3.098317 14 H 3.917901 2.524602 1.804898 3.059519 4.266254 15 H 2.752284 1.804898 2.515941 4.689586 4.072102 16 H 1.079793 3.059466 4.689815 5.157915 4.290752 11 12 13 14 15 11 H 0.000000 12 H 3.098317 0.000000 13 H 3.854984 2.215171 0.000000 14 H 4.919127 3.404135 2.448792 0.000000 15 H 3.256996 3.063280 3.867424 3.099904 0.000000 16 H 2.481895 1.804910 3.831891 4.730976 3.002858 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): 4.0234374 2.9701025 2.0224315 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 138.9560624058 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= 0.000117 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) = 0.770777134717E-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 -0.005399224 0.000006523 -0.001767874 2 6 -0.005399374 -0.000012635 -0.001767800 3 6 0.004028349 0.000703620 0.001484796 4 6 0.001329065 0.000049266 0.000270571 5 6 0.001328697 -0.000047814 0.000270260 6 6 0.004028767 -0.000699014 0.001484851 7 1 -0.000476893 -0.000001908 -0.000157873 8 1 -0.000364784 0.000000762 -0.000104733 9 1 0.000534970 0.000046164 0.000190134 10 1 0.000057537 -0.000027895 -0.000031257 11 1 0.000057407 0.000027960 -0.000031333 12 1 0.000291210 -0.000108982 0.000116401 13 1 0.000291065 0.000109316 0.000116361 14 1 -0.000476941 0.000001355 -0.000157869 15 1 -0.000364792 -0.000001164 -0.000104763 16 1 0.000534941 -0.000045553 0.000190126 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399374 RMS 0.001498348 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 = 0.002463668 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.44171 # 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 -1.809940 -0.665198 -0.371382 2 6 0 -1.810713 0.663264 -0.371257 3 6 0 0.633751 1.503114 0.623209 4 6 0 1.266516 0.734405 -0.268701 5 6 0 1.267361 -0.733058 -0.268648 6 6 0 0.635393 -1.502430 0.623255 7 1 0 -2.172535 -1.263592 0.452530 8 1 0 -1.450870 1.257421 -1.200620 9 1 0 0.626988 2.581749 0.573001 10 1 0 1.821713 1.187482 -1.095294 11 1 0 1.823158 -1.185555 -1.095156 12 1 0 0.087379 -1.111664 1.469817 13 1 0 0.086268 1.111776 1.469851 14 1 0 -2.174000 1.261081 0.452769 15 1 0 -1.449398 -1.258780 -1.200852 16 1 0 0.629874 -2.581076 0.573121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328462 0.000000 3 C 3.415027 2.769425 0.000000 4 C 3.381422 3.079760 1.336715 0.000000 5 C 3.079763 3.381536 2.489445 1.467464 0.000000 6 C 2.769461 3.415073 3.005544 2.489445 1.336715 7 H 1.080917 2.126574 3.944494 4.042183 3.554497 8 H 2.124389 1.081828 2.780713 2.919967 3.495620 9 H 4.168110 3.242621 1.079825 2.128412 3.479425 10 H 4.140697 3.740796 2.112849 1.093974 2.163128 11 H 3.740858 4.140916 3.405350 2.163129 1.093974 12 H 2.681261 3.184757 2.802200 2.796566 2.134938 13 H 3.184867 2.681301 1.081520 2.134938 2.796565 14 H 2.126573 1.080917 2.823313 3.554583 4.042277 15 H 1.081828 2.124389 3.910852 3.495409 2.919961 16 H 3.242741 4.168221 4.084499 3.479425 2.128412 6 7 8 9 10 6 C 0.000000 7 H 2.823234 0.000000 8 H 3.910984 3.099873 0.000000 9 H 4.084497 4.757992 3.035963 0.000000 10 H 3.405348 4.935336 3.275025 2.480838 0.000000 11 H 2.112849 4.285672 4.086382 4.290239 2.373038 12 H 1.081520 2.482975 3.887159 3.838848 3.856654 13 H 2.802203 3.432128 3.084708 1.804865 3.097979 14 H 3.944459 2.524674 1.804612 3.099057 4.285749 15 H 2.780843 1.804612 2.516201 4.712494 4.086014 16 H 1.079825 3.099001 4.712719 5.162826 4.290236 11 12 13 14 15 11 H 0.000000 12 H 3.097979 0.000000 13 H 3.856654 2.223440 0.000000 14 H 4.935522 3.431930 2.483054 0.000000 15 H 3.275081 3.084769 3.887218 3.099873 0.000000 16 H 2.480837 1.804865 3.838853 4.757980 3.036252 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): 4.0123310 2.9174892 1.9974511 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 138.6366136464 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.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) = 0.762910810464E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-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 -0.004700324 0.000001776 -0.001492864 2 6 -0.004700436 -0.000007094 -0.001492786 3 6 0.003409486 0.000476055 0.001235574 4 6 0.001288015 0.000035686 0.000247998 5 6 0.001287725 -0.000034277 0.000247764 6 6 0.003409695 -0.000472152 0.001235611 7 1 -0.000427061 -0.000000903 -0.000138006 8 1 -0.000319717 0.000000016 -0.000087859 9 1 0.000429254 0.000029234 0.000152847 10 1 0.000056002 -0.000019590 -0.000024622 11 1 0.000055904 0.000019651 -0.000024679 12 1 0.000264577 -0.000075355 0.000107048 13 1 0.000264479 0.000075659 0.000107018 14 1 -0.000427095 0.000000407 -0.000137999 15 1 -0.000319723 -0.000000368 -0.000087884 16 1 0.000429219 -0.000028745 0.000152838 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700436 RMS 0.001291499 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 = 0.002400532 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.70301 # 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 -1.829513 -0.665132 -0.377480 2 6 0 -1.830286 0.663177 -0.377355 3 6 0 0.647681 1.504829 0.628320 4 6 0 1.272179 0.734498 -0.267711 5 6 0 1.273023 -0.733145 -0.267659 6 6 0 0.649324 -1.504129 0.628366 7 1 0 -2.193575 -1.263609 0.445699 8 1 0 -1.466394 1.257526 -1.204780 9 1 0 0.647232 2.583612 0.580293 10 1 0 1.824777 1.186660 -1.096709 11 1 0 1.826218 -1.184729 -1.096573 12 1 0 0.100409 -1.114880 1.474896 13 1 0 0.099294 1.115008 1.474929 14 1 0 -2.195042 1.261074 0.445938 15 1 0 -1.464922 -1.258902 -1.205014 16 1 0 0.650117 -2.582916 0.580413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328309 0.000000 3 C 3.443377 2.803584 0.000000 4 C 3.404630 3.105222 1.336517 0.000000 5 C 3.105224 3.404743 2.490453 1.467644 0.000000 6 C 2.803618 3.443422 3.008958 2.490453 1.336517 7 H 1.080898 2.126476 3.971188 4.063600 3.578767 8 H 2.124357 1.081805 2.809043 2.941333 3.513598 9 H 4.195943 3.277692 1.079852 2.128119 3.480160 10 H 4.159358 3.761781 2.112466 1.094099 2.162731 11 H 3.761841 4.159574 3.405573 2.162732 1.094099 12 H 2.712595 3.212461 2.806968 2.798200 2.134770 13 H 3.212571 2.712635 1.081404 2.134769 2.798199 14 H 2.126476 1.080898 2.858978 3.578855 4.063694 15 H 1.081805 2.124357 3.932226 3.513389 2.941326 16 H 3.277807 4.196051 4.088026 3.480160 2.128119 6 7 8 9 10 6 C 0.000000 7 H 2.858897 0.000000 8 H 3.932356 3.099838 0.000000 9 H 4.088025 4.784289 3.067965 0.000000 10 H 3.405572 4.952777 3.293707 2.480005 0.000000 11 H 2.112466 4.306224 4.100928 4.289789 2.371389 12 H 1.081404 2.518677 3.906898 3.844240 3.857938 13 H 2.806970 3.460402 3.106852 1.804829 3.097700 14 H 3.971152 2.524684 1.804387 3.137783 4.306303 15 H 2.809173 1.804386 2.516428 4.734282 4.100563 16 H 1.079852 3.137723 4.734504 5.166529 4.289786 11 12 13 14 15 11 H 0.000000 12 H 3.097701 0.000000 13 H 3.857938 2.229889 0.000000 14 H 4.952962 3.460204 2.518757 0.000000 15 H 3.293761 3.106915 3.906957 3.099838 0.000000 16 H 2.480004 1.804829 3.844244 4.784274 3.068249 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): 4.0030434 2.8653573 1.9727499 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 138.3219853167 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.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) = 0.756149340700E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-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 -0.004076016 -0.000001354 -0.001251221 2 6 -0.004076094 -0.000003257 -0.001251139 3 6 0.002867892 0.000298595 0.001020052 4 6 0.001233204 0.000025495 0.000223578 5 6 0.001232978 -0.000024143 0.000223406 6 6 0.002867942 -0.000295311 0.001020070 7 1 -0.000380076 -0.000000181 -0.000120133 8 1 -0.000277939 -0.000000578 -0.000072199 9 1 0.000341549 0.000016952 0.000122885 10 1 0.000055653 -0.000012888 -0.000018141 11 1 0.000055581 0.000012948 -0.000018183 12 1 0.000235960 -0.000048125 0.000095257 13 1 0.000235900 0.000048398 0.000095236 14 1 -0.000380100 -0.000000260 -0.000120125 15 1 -0.000277944 0.000000272 -0.000072221 16 1 0.000341511 -0.000016562 0.000122878 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076094 RMS 0.001109588 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 = 0.002334649 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.96432 # 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 -1.849285 -0.665078 -0.383421 2 6 0 -1.850059 0.663100 -0.383296 3 6 0 0.661318 1.506034 0.633227 4 6 0 1.278458 0.734571 -0.266668 5 6 0 1.279301 -0.733211 -0.266617 6 6 0 0.662961 -1.505319 0.633273 7 1 0 -2.215376 -1.263604 0.438808 8 1 0 -1.482041 1.257616 -1.208750 9 1 0 0.665980 2.584915 0.587144 10 1 0 1.828351 1.186064 -1.097951 11 1 0 1.829788 -1.184130 -1.097818 12 1 0 0.113833 -1.117175 1.480054 13 1 0 0.112715 1.117318 1.480085 14 1 0 -2.216844 1.261043 0.439047 15 1 0 -1.480570 -1.259009 -1.208985 16 1 0 0.668864 -2.584197 0.587263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328179 0.000000 3 C 3.471373 2.837406 0.000000 4 C 3.428619 3.131506 1.336349 0.000000 5 C 3.131507 3.428731 2.491152 1.467783 0.000000 6 C 2.837438 3.471415 3.011353 2.491152 1.336349 7 H 1.080887 2.126382 3.998006 4.086230 3.604401 8 H 2.124333 1.081786 2.837002 2.963352 3.532141 9 H 4.222679 3.311432 1.079875 2.127885 3.480665 10 H 4.178791 3.783507 2.112185 1.094193 2.162450 11 H 3.783565 4.179005 3.405704 2.162450 1.094194 12 H 2.744224 3.240112 2.810352 2.799349 2.134620 13 H 3.240222 2.744264 1.081311 2.134619 2.799348 14 H 2.126381 1.080887 2.895089 3.604490 4.086324 15 H 1.081786 2.124333 3.953086 3.531935 2.963344 16 H 3.311544 4.222784 4.090496 3.480665 2.127885 6 7 8 9 10 6 C 0.000000 7 H 2.895007 0.000000 8 H 3.953213 3.099803 0.000000 9 H 4.090495 4.809918 3.098541 0.000000 10 H 3.405703 4.971341 3.313019 2.479402 0.000000 11 H 2.112185 4.327920 4.116145 4.289435 2.370195 12 H 1.081311 2.555552 3.926336 3.848068 3.858833 13 H 2.810353 3.488990 3.129340 1.804796 3.097484 14 H 3.997969 2.524647 1.804213 3.175728 4.328001 15 H 2.837130 1.804213 2.516626 4.754946 4.115783 16 H 1.079875 3.175665 4.755165 5.169113 4.289433 11 12 13 14 15 11 H 0.000000 12 H 3.097484 0.000000 13 H 3.858833 2.234493 0.000000 14 H 4.971525 3.488792 2.555634 0.000000 15 H 3.313071 3.129404 3.926396 3.099803 0.000000 16 H 2.479401 1.804796 3.848071 4.809902 3.098822 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): 3.9955289 2.8138083 1.9483347 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 138.0125611096 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.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) = 0.750354440145E-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=2.06D-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=1.34D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-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 -0.003521992 -0.000003445 -0.001040799 2 6 -0.003522048 -0.000000539 -0.001040718 3 6 0.002399137 0.000167787 0.000834444 4 6 0.001166201 0.000017822 0.000199749 5 6 0.001166030 -0.000016541 0.000199627 6 6 0.002399070 -0.000165037 0.000834449 7 1 -0.000336654 0.000000372 -0.000104404 8 1 -0.000239622 -0.000001092 -0.000057822 9 1 0.000270508 0.000008386 0.000098843 10 1 0.000056124 -0.000007780 -0.000012001 11 1 0.000056074 0.000007839 -0.000012029 12 1 0.000206513 -0.000027492 0.000082038 13 1 0.000206484 0.000027732 0.000082025 14 1 -0.000336670 -0.000000762 -0.000104396 15 1 -0.000239626 0.000000828 -0.000057841 16 1 0.000270471 -0.000008078 0.000098838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522048 RMS 0.000950636 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 = 0.002279510 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.22562 # 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 -1.869240 -0.665034 -0.389181 2 6 0 -1.870014 0.663034 -0.389055 3 6 0 0.674636 1.506777 0.637900 4 6 0 1.285353 0.734629 -0.265570 5 6 0 1.286195 -0.733261 -0.265520 6 6 0 0.676278 -1.506047 0.637946 7 1 0 -2.237939 -1.263582 0.431860 8 1 0 -1.497707 1.257694 -1.212461 9 1 0 0.683338 2.585726 0.593588 10 1 0 1.832566 1.185681 -1.098945 11 1 0 1.834000 -1.183743 -1.098814 12 1 0 0.127427 -1.118607 1.485135 13 1 0 0.126307 1.118766 1.485167 14 1 0 -2.239408 1.260996 0.432100 15 1 0 -1.496235 -1.259104 -1.212697 16 1 0 0.686219 -2.584988 0.593707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328068 0.000000 3 C 3.498994 2.870850 0.000000 4 C 3.453374 3.158594 1.336206 0.000000 5 C 3.158594 3.453484 2.491574 1.467890 0.000000 6 C 2.870880 3.499035 3.012824 2.491574 1.336206 7 H 1.080882 2.126292 4.024976 4.110090 3.631404 8 H 2.124314 1.081772 2.864428 2.985904 3.551156 9 H 4.248403 3.343940 1.079894 2.127707 3.480973 10 H 4.199080 3.806074 2.111998 1.094259 2.162281 11 H 3.806130 4.199293 3.405759 2.162281 1.094259 12 H 2.775872 3.267507 2.812452 2.800044 2.134486 13 H 3.267618 2.775914 1.081239 2.134486 2.800044 14 H 2.126292 1.080882 2.931623 3.631494 4.110183 15 H 1.081772 2.124315 3.973347 3.550951 2.985896 16 H 3.344048 4.248505 4.092019 3.480973 2.127706 6 7 8 9 10 6 C 0.000000 7 H 2.931539 0.000000 8 H 3.973472 3.099769 0.000000 9 H 4.092019 4.834995 3.127689 0.000000 10 H 3.405758 4.991118 3.332985 2.479016 0.000000 11 H 2.111998 4.350865 4.132046 4.289189 2.369424 12 H 1.081239 2.593330 3.945237 3.850451 3.859367 13 H 2.812453 3.517768 3.151812 1.804762 3.097326 14 H 4.024937 2.524578 1.804083 3.213010 4.350948 15 H 2.864555 1.804082 2.516799 4.774508 4.131686 16 H 1.079894 3.212943 4.774723 5.170714 4.289187 11 12 13 14 15 11 H 0.000000 12 H 3.097326 0.000000 13 H 3.859367 2.237373 0.000000 14 H 4.991302 3.517570 2.593412 0.000000 15 H 3.333035 3.151875 3.945299 3.099769 0.000000 16 H 2.479015 1.804762 3.850454 4.834977 3.127966 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): 3.9896816 2.7629501 1.9241978 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 137.7085156023 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.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) = 0.745400028914E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-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 -0.003033412 -0.000004924 -0.000859131 2 6 -0.003033452 0.000001493 -0.000859054 3 6 0.001997452 0.000078349 0.000675047 4 6 0.001089753 0.000012047 0.000178386 5 6 0.001089627 -0.000010848 0.000178306 6 6 0.001997312 -0.000076058 0.000675042 7 1 -0.000297228 0.000000858 -0.000090899 8 1 -0.000204761 -0.000001592 -0.000044663 9 1 0.000214031 0.000002778 0.000079307 10 1 0.000056965 -0.000004148 -0.000006433 11 1 0.000056934 0.000004208 -0.000006450 12 1 0.000177395 -0.000013089 0.000068408 13 1 0.000177390 0.000013296 0.000068401 14 1 -0.000297238 -0.000001201 -0.000090891 15 1 -0.000204764 0.000001366 -0.000044679 16 1 0.000213996 -0.000002534 0.000079303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033452 RMS 0.000812470 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 = 0.002247726 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.48693 # 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 -1.889357 -0.664999 -0.394732 2 6 0 -1.890132 0.662976 -0.394606 3 6 0 0.687615 1.507133 0.642300 4 6 0 1.292852 0.734674 -0.264407 5 6 0 1.293693 -0.733298 -0.264356 6 6 0 0.689256 -1.506388 0.642346 7 1 0 -2.261299 -1.263549 0.424845 8 1 0 -1.513258 1.257761 -1.215828 9 1 0 0.699452 2.586132 0.599629 10 1 0 1.837552 1.185478 -1.099614 11 1 0 1.838984 -1.183535 -1.099484 12 1 0 0.140960 -1.119305 1.489988 13 1 0 0.139841 1.119479 1.490019 14 1 0 -2.262769 1.260936 0.425086 15 1 0 -1.511787 -1.259188 -1.216066 16 1 0 0.702331 -2.585376 0.599747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327974 0.000000 3 C 3.526241 2.903886 0.000000 4 C 3.478869 3.186453 1.336085 0.000000 5 C 3.186452 3.478978 2.491765 1.467972 0.000000 6 C 2.903913 3.526280 3.013522 2.491765 1.336085 7 H 1.080884 2.126209 4.052167 4.135209 3.659800 8 H 2.124301 1.081763 2.891136 3.008833 3.570517 9 H 4.273235 3.375349 1.079907 2.127575 3.481122 10 H 4.220305 3.829578 2.111891 1.094300 2.162207 11 H 3.829633 4.220517 3.405754 2.162207 1.094300 12 H 2.807268 3.294473 2.813464 2.800356 2.134366 13 H 3.294586 2.807311 1.081184 2.134366 2.800356 14 H 2.126208 1.080884 2.968595 3.659890 4.135302 15 H 1.081763 2.124301 3.992922 3.570314 3.008825 16 H 3.375454 4.273335 4.092757 3.481122 2.127575 6 7 8 9 10 6 C 0.000000 7 H 2.968509 0.000000 8 H 3.993044 3.099739 0.000000 9 H 4.092756 4.859696 3.155399 0.000000 10 H 3.405753 5.012214 3.353603 2.478816 0.000000 11 H 2.111891 4.375192 4.148613 4.289045 2.369013 12 H 1.081184 2.631764 3.963372 3.851612 3.859597 13 H 2.813465 3.546674 3.173873 1.804724 3.097221 14 H 4.052127 2.524486 1.803989 3.249825 4.375275 15 H 2.891261 1.803989 2.516950 4.792996 4.148255 16 H 1.079907 3.249757 4.793209 5.171509 4.289044 11 12 13 14 15 11 H 0.000000 12 H 3.097221 0.000000 13 H 3.859597 2.238784 0.000000 14 H 5.012398 3.546474 2.631849 0.000000 15 H 3.353652 3.173936 3.963437 3.099739 0.000000 16 H 2.478815 1.804725 3.851614 4.859675 3.155673 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): 3.9853403 2.7128884 1.9003157 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 137.4097957736 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.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) = 0.741173066188E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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=1.53D-03 Max=1.52D-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=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-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 -0.002605031 -0.000006121 -0.000703497 2 6 -0.002605063 0.000003176 -0.000703427 3 6 0.001656059 0.000023297 0.000538552 4 6 0.001007288 0.000007673 0.000160434 5 6 0.001007202 -0.000006564 0.000160387 6 6 0.001655881 -0.000021397 0.000538540 7 1 -0.000261948 0.000001371 -0.000079655 8 1 -0.000173239 -0.000002152 -0.000032546 9 1 0.000169676 -0.000000511 0.000063102 10 1 0.000057761 -0.000001783 -0.000001612 11 1 0.000057745 0.000001843 -0.000001620 12 1 0.000149604 -0.000004068 0.000055224 13 1 0.000149615 0.000004243 0.000055224 14 1 -0.000261954 -0.000001674 -0.000079646 15 1 -0.000173243 0.000001961 -0.000032560 16 1 0.000169646 0.000000705 0.000063100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605063 RMS 0.000692876 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 = 0.002261350 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.74823 # 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 -1.909620 -0.664970 -0.400047 2 6 0 -1.910395 0.662924 -0.399920 3 6 0 0.700238 1.507200 0.646384 4 6 0 1.300942 0.734710 -0.263157 5 6 0 1.301782 -0.733325 -0.263107 6 6 0 0.701877 -1.506440 0.646430 7 1 0 -2.285532 -1.263511 0.417733 8 1 0 -1.528530 1.257817 -1.218749 9 1 0 0.714488 2.586238 0.605232 10 1 0 1.843433 1.185414 -1.099883 11 1 0 1.844865 -1.183464 -1.099753 12 1 0 0.154210 -1.119445 1.494466 13 1 0 0.153093 1.119635 1.494497 14 1 0 -2.287002 1.260869 0.417975 15 1 0 -1.527059 -1.259261 -1.218988 16 1 0 0.717365 -2.585465 0.605350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327893 0.000000 3 C 3.553125 2.936487 0.000000 4 C 3.505075 3.215049 1.335983 0.000000 5 C 3.215048 3.505183 2.491783 1.468036 0.000000 6 C 2.936513 3.553161 3.013641 2.491783 1.335983 7 H 1.080890 2.126131 4.079698 4.161645 3.689642 8 H 2.124291 1.081758 2.916903 3.031948 3.590065 9 H 4.297311 3.405801 1.079917 2.127483 3.481153 10 H 4.242535 3.854111 2.111846 1.094322 2.162207 11 H 3.854165 4.242746 3.405707 2.162207 1.094322 12 H 2.838155 3.320863 2.813654 2.800379 2.134262 13 H 3.320978 2.838200 1.081143 2.134262 2.800379 14 H 2.126131 1.080890 3.006069 3.689733 4.161738 15 H 1.081758 2.124291 4.011704 3.589864 3.031940 16 H 3.405903 4.297408 4.092906 3.481153 2.127483 6 7 8 9 10 6 C 0.000000 7 H 3.005982 0.000000 8 H 4.011824 3.099713 0.000000 9 H 4.092906 4.884244 3.181626 0.000000 10 H 3.405707 5.034753 3.374835 2.478758 0.000000 11 H 2.111846 4.401062 4.165790 4.288984 2.368878 12 H 1.081143 2.670664 3.980518 3.851848 3.859598 13 H 2.813655 3.575708 3.195099 1.804684 3.097158 14 H 4.079656 2.524380 1.803928 3.286429 4.401146 15 H 2.917026 1.803928 2.517078 4.810424 4.165434 16 H 1.079917 3.286358 4.810634 5.171704 4.288983 11 12 13 14 15 11 H 0.000000 12 H 3.097158 0.000000 13 H 3.859598 2.239080 0.000000 14 H 5.034937 3.575506 2.670751 0.000000 15 H 3.374883 3.195160 3.980585 3.099713 0.000000 16 H 2.478758 1.804684 3.851850 4.884221 3.181897 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): 3.9823081 2.6637207 1.8766546 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 137.1161812125 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000218 0.000000 -0.000011 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) = 0.737573329193E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=1.43D-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=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-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 -0.002231334 -0.000007311 -0.000571047 2 6 -0.002231359 0.000004789 -0.000570982 3 6 0.001367661 -0.000005496 0.000422190 4 6 0.000922373 0.000004350 0.000145870 5 6 0.000922324 -0.000003332 0.000145853 6 6 0.001367467 0.000007065 0.000422171 7 1 -0.000230749 0.000002026 -0.000070710 8 1 -0.000144920 -0.000002863 -0.000021203 9 1 0.000135017 -0.000002066 0.000049427 10 1 0.000058212 -0.000000413 0.000002376 11 1 0.000058207 0.000000474 0.000002374 12 1 0.000123883 0.000000748 0.000043086 13 1 0.000123902 -0.000000604 0.000043089 14 1 -0.000230751 -0.000002292 -0.000070703 15 1 -0.000144923 0.000002702 -0.000021216 16 1 0.000134991 0.000002221 0.000049426 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231359 RMS 0.000589721 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 = 0.002393881 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.00954 # 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 -1.930010 -0.664946 -0.405096 2 6 0 -1.930784 0.662877 -0.404969 3 6 0 0.712489 1.507079 0.650102 4 6 0 1.309607 0.734739 -0.261797 5 6 0 1.310447 -0.733345 -0.261747 6 6 0 0.714126 -1.506305 0.650147 7 1 0 -2.310761 -1.263469 0.410469 8 1 0 -1.543315 1.257863 -1.221095 9 1 0 0.728601 2.586150 0.610336 10 1 0 1.850328 1.185441 -1.099681 11 1 0 1.851760 -1.183484 -1.099552 12 1 0 0.166963 -1.119225 1.498432 13 1 0 0.165848 1.119430 1.498464 14 1 0 -2.312232 1.260799 0.410712 15 1 0 -1.541844 -1.259323 -1.221335 16 1 0 0.731475 -2.585361 0.610454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327824 0.000000 3 C 3.579655 2.968626 0.000000 4 C 3.531964 3.244348 1.335896 0.000000 5 C 3.244347 3.532071 2.491690 1.468084 0.000000 6 C 2.968649 3.579689 3.013384 2.491690 1.335896 7 H 1.080901 2.126060 4.107724 4.189492 3.721028 8 H 2.124284 1.081759 2.941451 3.055008 3.609600 9 H 4.320757 3.435426 1.079925 2.127418 3.481109 10 H 4.265834 3.879757 2.111841 1.094332 2.162254 11 H 3.879811 4.266045 3.405636 2.162254 1.094332 12 H 2.868289 3.346546 2.813314 2.800219 2.134172 13 H 3.346664 2.868338 1.081113 2.134172 2.800219 14 H 2.126060 1.080901 3.044158 3.721119 4.189584 15 H 1.081759 2.124284 4.029550 3.609400 3.055000 16 H 3.435525 4.320851 4.092675 3.481109 2.127418 6 7 8 9 10 6 C 0.000000 7 H 3.044069 0.000000 8 H 4.029667 3.099692 0.000000 9 H 4.092675 4.908894 3.206257 0.000000 10 H 3.405635 5.058891 3.396586 2.478794 0.000000 11 H 2.111841 4.428673 4.183477 4.288980 2.368925 12 H 1.081113 2.709905 3.996427 3.851488 3.859456 13 H 2.813314 3.604932 3.215028 1.804642 3.097127 14 H 4.107681 2.524269 1.803895 3.323112 4.428756 15 H 2.941573 1.803895 2.517186 4.826759 4.183121 16 H 1.079925 3.323039 4.826966 5.171512 4.288979 11 12 13 14 15 11 H 0.000000 12 H 3.097127 0.000000 13 H 3.859456 2.238655 0.000000 14 H 5.059076 3.604727 2.709995 0.000000 15 H 3.396636 3.215087 3.996497 3.099692 0.000000 16 H 2.478794 1.804642 3.851489 4.908869 3.206525 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): 3.9803854 2.6155360 1.8531805 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 136.8274197354 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000255 0.000000 -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) = 0.734512436698E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-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=9.70D-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 -0.001906813 -0.000008771 -0.000458934 2 6 -0.001906834 0.000006616 -0.000458876 3 6 0.001125002 -0.000016398 0.000323698 4 6 0.000838251 0.000001834 0.000133958 5 6 0.000838231 -0.000000907 0.000133962 6 6 0.001124811 0.000017689 0.000323673 7 1 -0.000203368 0.000002968 -0.000064167 8 1 -0.000119681 -0.000003854 -0.000010260 9 1 0.000107882 -0.000002449 0.000037838 10 1 0.000058153 0.000000253 0.000005551 11 1 0.000058158 -0.000000192 0.000005555 12 1 0.000100687 0.000002656 0.000032291 13 1 0.000100713 -0.000002538 0.000032299 14 1 -0.000203368 -0.000003200 -0.000064160 15 1 -0.000119685 0.000003720 -0.000010270 16 1 0.000107861 0.000002573 0.000037839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906834 RMS 0.000501053 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 = 0.002829034 at pt 72 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27084 # 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 -1.950502 -0.664928 -0.409846 2 6 0 -1.951277 0.662836 -0.409718 3 6 0 0.724344 1.506864 0.653401 4 6 0 1.318837 0.734763 -0.260305 5 6 0 1.319677 -0.733358 -0.260254 6 6 0 0.725980 -1.506077 0.653446 7 1 0 -2.337164 -1.263429 0.402971 8 1 0 -1.557346 1.257899 -1.222698 9 1 0 0.741914 2.585964 0.614868 10 1 0 1.858349 1.185515 -1.098944 11 1 0 1.859782 -1.183550 -1.098813 12 1 0 0.179016 -1.118829 1.501757 13 1 0 0.177905 1.119048 1.501790 14 1 0 -2.338636 1.260728 0.403214 15 1 0 -1.555875 -1.259374 -1.222940 16 1 0 0.744786 -2.585158 0.614987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327764 0.000000 3 C 3.605825 3.000259 0.000000 4 C 3.559505 3.274315 1.335821 0.000000 5 C 3.274314 3.559612 2.491542 1.468122 0.000000 6 C 3.000279 3.605856 3.012941 2.491542 1.335821 7 H 1.080917 2.125998 4.136432 4.218892 3.754108 8 H 2.124279 1.081767 2.964429 3.077710 3.628865 9 H 4.343667 3.464315 1.079931 2.127372 3.481027 10 H 4.290262 3.906594 2.111858 1.094334 2.162324 11 H 3.906650 4.290474 3.405554 2.162324 1.094334 12 H 2.897429 3.371381 2.812712 2.799974 2.134099 13 H 3.371504 2.897483 1.081093 2.134099 2.799974 14 H 2.125998 1.080917 3.083022 3.754198 4.218984 15 H 1.081767 2.124279 4.046248 3.628666 3.077703 16 H 3.464411 4.343759 4.092253 3.481027 2.127372 6 7 8 9 10 6 C 0.000000 7 H 3.082931 0.000000 8 H 4.046363 3.099679 0.000000 9 H 4.092253 4.933908 3.229087 0.000000 10 H 3.405554 5.084821 3.418702 2.478878 0.000000 11 H 2.111858 4.458261 4.201522 4.289005 2.369066 12 H 1.081093 2.749436 4.010790 3.850833 3.859249 13 H 2.812713 3.634443 3.233143 1.804599 3.097116 14 H 4.136387 2.524158 1.803888 3.360184 4.458343 15 H 2.964548 1.803888 2.517273 4.841900 4.201165 16 H 1.079931 3.360109 4.842105 5.171123 4.289005 11 12 13 14 15 11 H 0.000000 12 H 3.097116 0.000000 13 H 3.859250 2.237877 0.000000 14 H 5.085007 3.634234 2.749531 0.000000 15 H 3.418753 3.233198 4.010865 3.099679 0.000000 16 H 2.478878 1.804600 3.850834 4.933881 3.229353 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): 3.9794073 2.5684190 1.8298721 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 136.5434110472 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000287 0.000000 -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) = 0.731912517108E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-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=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-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 -0.001626186 -0.000010846 -0.000364442 2 6 -0.001626203 0.000009009 -0.000364389 3 6 0.000921341 -0.000016972 0.000241103 4 6 0.000757534 -0.000000013 0.000123710 5 6 0.000757540 0.000000852 0.000123733 6 6 0.000921161 0.000018029 0.000241072 7 1 -0.000179375 0.000004406 -0.000060258 8 1 -0.000097470 -0.000005323 0.000000812 9 1 0.000086479 -0.000002168 0.000028122 10 1 0.000057533 0.000000480 0.000008028 11 1 0.000057546 -0.000000419 0.000008036 12 1 0.000080229 0.000002853 0.000022893 13 1 0.000080259 -0.000002758 0.000022905 14 1 -0.000179372 -0.000004610 -0.000060252 15 1 -0.000097476 0.000005213 0.000000803 16 1 0.000086461 0.000002268 0.000028123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626203 RMS 0.000425132 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 = 0.003979384 at pt 13 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.53214 # 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 -1.971065 -0.664914 -0.414255 2 6 0 -1.971840 0.662798 -0.414126 3 6 0 0.735769 1.506626 0.656228 4 6 0 1.328626 0.734783 -0.258663 5 6 0 1.329467 -0.733367 -0.258612 6 6 0 0.737402 -1.505826 0.656273 7 1 0 -2.364978 -1.263392 0.395116 8 1 0 -1.570283 1.257924 -1.223342 9 1 0 0.754512 2.585750 0.618763 10 1 0 1.867606 1.185604 -1.097608 11 1 0 1.869041 -1.183629 -1.097475 12 1 0 0.190168 -1.118396 1.504309 13 1 0 0.189062 1.118629 1.504345 14 1 0 -2.366451 1.260659 0.395361 15 1 0 -1.568812 -1.259413 -1.223585 16 1 0 0.757381 -2.584931 0.618882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327712 0.000000 3 C 3.631593 3.031311 0.000000 4 C 3.587662 3.304909 1.335757 0.000000 5 C 3.304908 3.587769 2.491381 1.468150 0.000000 6 C 3.031329 3.631621 3.012453 2.491381 1.335757 7 H 1.080937 2.125944 4.166031 4.250041 3.789091 8 H 2.124277 1.081782 2.985382 3.099670 3.647532 9 H 4.366087 3.492506 1.079937 2.127338 3.480934 10 H 4.315875 3.934694 2.111883 1.094334 2.162396 11 H 3.934752 4.316089 3.405474 2.162396 1.094334 12 H 2.925314 3.395191 2.812057 2.799719 2.134043 13 H 3.395320 2.925373 1.081079 2.134043 2.799719 14 H 2.125944 1.080937 3.122870 3.789180 4.250132 15 H 1.081782 2.124277 4.061498 3.647334 3.099664 16 H 3.492600 4.366176 4.091784 3.480934 2.127337 6 7 8 9 10 6 C 0.000000 7 H 3.122777 0.000000 8 H 4.061609 3.099674 0.000000 9 H 4.091784 4.959550 3.249792 0.000000 10 H 3.405474 5.112785 3.440947 2.478975 0.000000 11 H 2.111883 4.490113 4.219712 4.289041 2.369233 12 H 1.081079 2.789284 4.023203 3.850114 3.859039 13 H 2.812057 3.664360 3.248841 1.804559 3.097120 14 H 4.165983 2.524052 1.803909 3.397967 4.490192 15 H 2.985499 1.803909 2.517337 4.855653 4.219354 16 H 1.079937 3.397891 4.855856 5.170682 4.289040 11 12 13 14 15 11 H 0.000000 12 H 3.097120 0.000000 13 H 3.859040 2.237026 0.000000 14 H 5.112973 3.664146 2.789384 0.000000 15 H 3.441001 3.248892 4.023283 3.099674 0.000000 16 H 2.478975 1.804559 3.850115 4.959521 3.250055 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): 3.9792768 2.5224589 1.8067323 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 136.2643900307 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000315 0.000000 -0.000027 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) = 0.729704841442E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-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 -0.001384552 -0.000014032 -0.000285060 2 6 -0.001384569 0.000012470 -0.000285012 3 6 0.000750758 -0.000013105 0.000172483 4 6 0.000682058 -0.000001218 0.000114328 5 6 0.000682088 0.000001973 0.000114369 6 6 0.000750589 0.000013967 0.000172447 7 1 -0.000158163 0.000006667 -0.000059455 8 1 -0.000078377 -0.000007580 0.000012769 9 1 0.000069416 -0.000001633 0.000020149 10 1 0.000056371 0.000000465 0.000009988 11 1 0.000056391 -0.000000405 0.000010003 12 1 0.000062546 0.000002263 0.000014756 13 1 0.000062581 -0.000002189 0.000014773 14 1 -0.000158156 -0.000006845 -0.000059449 15 1 -0.000078385 0.000007489 0.000012761 16 1 0.000069404 0.000001714 0.000020152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384569 RMS 0.000360426 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 = 0.006564814 at pt 13 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.79343 # 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 -1.991648 -0.664903 -0.418273 2 6 0 -1.992423 0.662764 -0.418144 3 6 0 0.746709 1.506410 0.658527 4 6 0 1.338973 0.734799 -0.256865 5 6 0 1.339814 -0.733373 -0.256813 6 6 0 0.748339 -1.505597 0.658571 7 1 0 -2.394503 -1.263360 0.386736 8 1 0 -1.581694 1.257937 -1.222743 9 1 0 0.766428 2.585554 0.621969 10 1 0 1.878205 1.185686 -1.095614 11 1 0 1.879645 -1.183699 -1.095477 12 1 0 0.200215 -1.118012 1.505951 13 1 0 0.199117 1.118257 1.505990 14 1 0 -2.395975 1.260594 0.386982 15 1 0 -1.580224 -1.259439 -1.222988 16 1 0 0.769296 -2.584721 0.622089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327667 0.000000 3 C 3.656870 3.061666 0.000000 4 C 3.616387 3.336075 1.335702 0.000000 5 C 3.336075 3.616494 2.491234 1.468172 0.000000 6 C 3.061681 3.656895 3.012007 2.491234 1.335702 7 H 1.080964 2.125901 4.196749 4.283189 3.826247 8 H 2.124276 1.081808 3.003727 3.120399 3.665180 9 H 4.388002 3.519974 1.079944 2.127310 3.480848 10 H 4.342721 3.964110 2.111908 1.094335 2.162460 11 H 3.964173 4.342939 3.405402 2.162460 1.094335 12 H 2.951646 3.417743 2.811471 2.799500 2.134003 13 H 3.417879 2.951713 1.081071 2.134003 2.799500 14 H 2.125901 1.080964 3.163957 3.826335 4.283281 15 H 1.081808 2.124276 4.074879 3.664982 3.120395 16 H 3.520066 4.388090 4.091355 3.480848 2.127310 6 7 8 9 10 6 C 0.000000 7 H 3.163863 0.000000 8 H 4.074987 3.099681 0.000000 9 H 4.091355 4.986077 3.267906 0.000000 10 H 3.405402 5.143075 3.462987 2.479066 0.000000 11 H 2.111908 4.524560 4.237765 4.289073 2.369385 12 H 1.081071 2.829546 4.033126 3.849471 3.858861 13 H 2.811472 3.694820 3.261409 1.804522 3.097132 14 H 4.196699 2.523955 1.803961 3.436791 4.524634 15 H 3.003842 1.803961 2.517377 4.867712 4.237404 16 H 1.079944 3.436715 4.867913 5.170276 4.289073 11 12 13 14 15 11 H 0.000000 12 H 3.097132 0.000000 13 H 3.858862 2.236269 0.000000 14 H 5.143266 3.694599 2.829654 0.000000 15 H 3.463046 3.261453 4.033214 3.099681 0.000000 16 H 2.479066 1.804522 3.849471 4.986047 3.268168 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): 3.9799811 2.4777626 1.7837968 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 135.9910711709 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000340 0.000000 -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) = 0.727828550758E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 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 -0.001177486 -0.000019092 -0.000218523 2 6 -0.001177506 0.000017764 -0.000218480 3 6 0.000608265 -0.000008625 0.000115823 4 6 0.000612911 -0.000001729 0.000105465 5 6 0.000612970 0.000002406 0.000105527 6 6 0.000608105 0.000009325 0.000115778 7 1 -0.000138888 0.000010259 -0.000062597 8 1 -0.000062725 -0.000011120 0.000026717 9 1 0.000055674 -0.000001116 0.000013759 10 1 0.000054707 0.000000321 0.000011672 11 1 0.000054735 -0.000000262 0.000011694 12 1 0.000047574 0.000001461 0.000007629 13 1 0.000047611 -0.000001405 0.000007653 14 1 -0.000138877 -0.000010412 -0.000062592 15 1 -0.000062737 0.000011045 0.000026711 16 1 0.000055667 0.000001181 0.000013764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177506 RMS 0.000305616 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 = 0.011458541 at pt 13 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.05470 # 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 -2.012176 -0.664895 -0.421840 2 6 0 -2.012951 0.662733 -0.421710 3 6 0 0.757091 1.506232 0.660238 4 6 0 1.349870 0.734814 -0.254913 5 6 0 1.350713 -0.733375 -0.254861 6 6 0 0.758718 -1.505407 0.660281 7 1 0 -2.426094 -1.263336 0.377599 8 1 0 -1.591043 1.257938 -1.220537 9 1 0 0.777651 2.585394 0.624448 10 1 0 1.890244 1.185752 -1.092903 11 1 0 1.891692 -1.183753 -1.092761 12 1 0 0.208945 -1.117708 1.506537 13 1 0 0.207855 1.117963 1.506582 14 1 0 -2.427567 1.260534 0.377846 15 1 0 -1.589573 -1.259450 -1.220782 16 1 0 0.780518 -2.584548 0.624568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327629 0.000000 3 C 3.681511 3.091154 0.000000 4 C 3.645601 3.367727 1.335655 0.000000 5 C 3.367728 3.645709 2.491110 1.468189 0.000000 6 C 3.091165 3.681533 3.011639 2.491110 1.335655 7 H 1.081000 2.125871 4.228837 4.318632 3.865894 8 H 2.124277 1.081849 3.018724 3.139277 3.681275 9 H 4.409335 3.546622 1.079951 2.127289 3.480777 10 H 4.370825 3.994869 2.111930 1.094338 2.162512 11 H 3.994939 4.371048 3.405340 2.162512 1.094338 12 H 2.976081 3.438740 2.811005 2.799332 2.133980 13 H 3.438886 2.976160 1.081069 2.133980 2.799332 14 H 2.125870 1.081000 3.206580 3.865979 4.318725 15 H 1.081849 2.124278 4.085838 3.681076 3.139274 16 H 3.546713 4.409422 4.091002 3.480777 2.127289 6 7 8 9 10 6 C 0.000000 7 H 3.206484 0.000000 8 H 4.085943 3.099704 0.000000 9 H 4.091002 5.013745 3.282807 0.000000 10 H 3.405340 5.176020 3.484374 2.479144 0.000000 11 H 2.111930 4.561970 4.255305 4.289098 2.369506 12 H 1.081070 2.870390 4.039874 3.848958 3.858729 13 H 2.811005 3.725974 3.269986 1.804489 3.097152 14 H 4.228784 2.523871 1.804052 3.476994 4.562037 15 H 3.018836 1.804052 2.517388 4.877648 4.254938 16 H 1.079951 3.476917 4.877849 5.169942 4.289098 11 12 13 14 15 11 H 0.000000 12 H 3.097152 0.000000 13 H 3.858729 2.235672 0.000000 14 H 5.176217 3.725745 2.870509 0.000000 15 H 3.484441 3.270020 4.039971 3.099704 0.000000 16 H 2.479144 1.804490 3.848958 5.013714 3.283068 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): 3.9815895 2.4344719 1.7611383 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 135.7247488993 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000363 0.000000 -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) = 0.726229450468E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-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 -0.001001079 -0.000027187 -0.000162833 2 6 -0.001001107 0.000026059 -0.000162792 3 6 0.000489788 -0.000005509 0.000069013 4 6 0.000550570 -0.000001417 0.000097255 5 6 0.000550661 0.000002022 0.000097340 6 6 0.000489629 0.000006076 0.000068956 7 1 -0.000120349 0.000015967 -0.000071055 8 1 -0.000051223 -0.000016711 0.000044273 9 1 0.000044527 -0.000000752 0.000008730 10 1 0.000052576 0.000000083 0.000013350 11 1 0.000052611 -0.000000024 0.000013383 12 1 0.000035200 0.000000700 0.000001195 13 1 0.000035242 -0.000000659 0.000001229 14 1 -0.000120330 -0.000016095 -0.000071052 15 1 -0.000051242 0.000016645 0.000044269 16 1 0.000044525 0.000000806 0.000008737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001107 RMS 0.000259611 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 = 0.020492896 at pt 13 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.31594 # 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 -2.032536 -0.664890 -0.424882 2 6 0 -2.033311 0.662705 -0.424751 3 6 0 0.766819 1.506093 0.661298 4 6 0 1.361297 0.734826 -0.252820 5 6 0 1.362142 -0.733375 -0.252766 6 6 0 0.768443 -1.505257 0.661340 7 1 0 -2.460142 -1.263321 0.367395 8 1 0 -1.597688 1.257923 -1.216257 9 1 0 0.788126 2.585271 0.626168 10 1 0 1.903800 1.185803 -1.089421 11 1 0 1.905259 -1.183789 -1.089271 12 1 0 0.216134 -1.117483 1.505916 13 1 0 0.215058 1.117748 1.505969 14 1 0 -2.461614 1.260481 0.367644 15 1 0 -1.596219 -1.259443 -1.216504 16 1 0 0.790993 -2.584412 0.626290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327596 0.000000 3 C 3.705314 3.119541 0.000000 4 C 3.675176 3.399725 1.335616 0.000000 5 C 3.399729 3.675285 2.491012 1.468202 0.000000 6 C 3.119548 3.705332 3.011351 2.491012 1.335616 7 H 1.081050 2.125855 4.262548 4.356680 3.908363 8 H 2.124283 1.081911 3.029471 3.155540 3.695156 9 H 4.429942 3.572282 1.079960 2.127273 3.480722 10 H 4.400161 4.026941 2.111949 1.094344 2.162552 11 H 4.027021 4.400393 3.405291 2.162552 1.094344 12 H 2.998223 3.457825 2.810656 2.799215 2.133971 13 H 3.457986 2.998317 1.081074 2.133971 2.799215 14 H 2.125855 1.081050 3.251052 3.908445 4.356775 15 H 1.081911 2.124283 4.093688 3.694956 3.155541 16 H 3.572373 4.430029 4.090727 3.480722 2.127273 6 7 8 9 10 6 C 0.000000 7 H 3.250954 0.000000 8 H 4.093789 3.099751 0.000000 9 H 4.090727 5.042804 3.293705 0.000000 10 H 3.405291 5.211959 3.504526 2.479210 0.000000 11 H 2.111949 4.602709 4.271852 4.289117 2.369593 12 H 1.081074 2.912036 4.042615 3.848574 3.858642 13 H 2.810656 3.757996 3.273562 1.804462 3.097181 14 H 4.262492 2.523803 1.804194 3.518908 4.602766 15 H 3.029579 1.804194 2.517367 4.884912 4.271476 16 H 1.079960 3.518834 4.885112 5.169684 4.289117 11 12 13 14 15 11 H 0.000000 12 H 3.097181 0.000000 13 H 3.858642 2.235231 0.000000 14 H 5.212163 3.757754 2.912170 0.000000 15 H 3.504605 3.273583 4.042724 3.099751 0.000000 16 H 2.479210 1.804462 3.848574 5.042773 3.293967 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): 3.9842343 2.3927845 1.7388705 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 135.4673695402 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000384 0.000000 -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) = 0.724858827772E-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=1.33D-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=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-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 -0.000851940 -0.000040010 -0.000116262 2 6 -0.000851981 0.000039050 -0.000116224 3 6 0.000392030 -0.000004473 0.000029984 4 6 0.000495105 -0.000000136 0.000090130 5 6 0.000495227 0.000000672 0.000090241 6 6 0.000391872 0.000004935 0.000029914 7 1 -0.000100814 0.000024933 -0.000086836 8 1 -0.000045158 -0.000025479 0.000067657 9 1 0.000035472 -0.000000581 0.000004807 10 1 0.000049997 -0.000000273 0.000015316 11 1 0.000050035 0.000000331 0.000015362 12 1 0.000025306 0.000000013 -0.000004885 13 1 0.000025347 0.000000013 -0.000004838 14 1 -0.000100784 -0.000025033 -0.000086834 15 1 -0.000045187 0.000025414 0.000067654 16 1 0.000035472 0.000000625 0.000004815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851981 RMS 0.000221647 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 = 0.036678895 at pt 18 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.57716 # 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 -2.052567 -0.664887 -0.427319 2 6 0 -2.053342 0.662680 -0.427188 3 6 0 0.775778 1.505987 0.661644 4 6 0 1.373202 0.734838 -0.250605 5 6 0 1.374050 -0.733373 -0.250547 6 6 0 0.777398 -1.505141 0.661684 7 1 0 -2.497007 -1.263317 0.355736 8 1 0 -1.600922 1.257891 -1.209344 9 1 0 0.797770 2.585179 0.627099 10 1 0 1.918895 1.185841 -1.085125 11 1 0 1.920370 -1.183811 -1.084963 12 1 0 0.221570 -1.117322 1.503943 13 1 0 0.220510 1.117593 1.504007 14 1 0 -2.498479 1.260436 0.355987 15 1 0 -1.599453 -1.259416 -1.209593 16 1 0 0.800638 -2.584309 0.627224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327567 0.000000 3 C 3.728012 3.146528 0.000000 4 C 3.704909 3.431849 1.335584 0.000000 5 C 3.431857 3.705021 2.490935 1.468211 0.000000 6 C 3.146531 3.728026 3.011128 2.490935 1.335584 7 H 1.081120 2.125859 4.298110 4.397589 3.953922 8 H 2.124294 1.082002 3.034939 3.168308 3.706061 9 H 4.449624 3.596715 1.079969 2.127263 3.480682 10 H 4.430622 4.060202 2.111968 1.094353 2.162581 11 H 4.060296 4.430866 3.405251 2.162581 1.094353 12 H 3.017643 3.474607 2.810403 2.799141 2.133978 13 H 3.474786 3.017758 1.081086 2.133978 2.799141 14 H 2.125858 1.081120 3.297648 3.954000 4.397685 15 H 1.082002 2.124294 4.097646 3.705858 3.168314 16 H 3.596808 4.449711 4.090517 3.480682 2.127263 6 7 8 9 10 6 C 0.000000 7 H 3.297546 0.000000 8 H 4.097743 3.099829 0.000000 9 H 4.090517 5.073472 3.299688 0.000000 10 H 3.405251 5.251156 3.522745 2.479270 0.000000 11 H 2.111968 4.647058 4.286826 4.289134 2.369652 12 H 1.081087 2.954717 4.040426 3.848295 3.858593 13 H 2.810403 3.791063 3.271020 1.804440 3.097220 14 H 4.298050 2.523754 1.804404 3.562822 4.647102 15 H 3.035042 1.804404 2.517307 4.888867 4.286437 16 H 1.079969 3.562750 4.889067 5.169489 4.289134 11 12 13 14 15 11 H 0.000000 12 H 3.097220 0.000000 13 H 3.858594 2.234915 0.000000 14 H 5.251371 3.790805 2.954870 0.000000 15 H 3.522840 3.271023 4.040552 3.099829 0.000000 16 H 2.479270 1.804441 3.848295 5.073441 3.299951 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): 3.9880831 2.3529690 1.7171517 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 135.2215636061 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000401 0.000000 -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) = 0.723672362687E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-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 -0.000727165 -0.000059717 -0.000077370 2 6 -0.000727228 0.000058899 -0.000077334 3 6 0.000312351 -0.000005608 -0.000003099 4 6 0.000446347 0.000002288 0.000084605 5 6 0.000446501 -0.000001819 0.000084747 6 6 0.000312187 0.000005989 -0.000003188 7 1 -0.000077889 0.000038614 -0.000112407 8 1 -0.000046527 -0.000038864 0.000099515 9 1 0.000028143 -0.000000593 0.000001742 10 1 0.000046965 -0.000000786 0.000017822 11 1 0.000047006 0.000000847 0.000017887 12 1 0.000017769 -0.000000662 -0.000010924 13 1 0.000017810 0.000000675 -0.000010857 14 1 -0.000077844 -0.000038681 -0.000112407 15 1 -0.000046571 0.000038790 0.000099515 16 1 0.000028146 0.000000630 0.000001754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727228 RMS 0.000191471 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 = 0.064432819 at pt 18 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.83833 # 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 -2.072057 -0.664886 -0.429077 2 6 0 -2.072831 0.662657 -0.428944 3 6 0 0.783847 1.505906 0.661222 4 6 0 1.385483 0.734848 -0.248295 5 6 0 1.386336 -0.733370 -0.248233 6 6 0 0.785462 -1.505050 0.661260 7 1 0 -2.536906 -1.263325 0.342166 8 1 0 -1.600083 1.257839 -1.199185 9 1 0 0.806483 2.585111 0.627218 10 1 0 1.935462 1.185869 -1.080001 11 1 0 1.936959 -1.183821 -1.079823 12 1 0 0.225080 -1.117207 1.500510 13 1 0 0.224043 1.117483 1.500590 14 1 0 -2.538378 1.260399 0.342417 15 1 0 -1.598614 -1.259363 -1.199435 16 1 0 0.809354 -2.584231 0.627347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327543 0.000000 3 C 3.749304 3.171773 0.000000 4 C 3.734504 3.463781 1.335559 0.000000 5 C 3.463796 3.734620 2.490875 1.468218 0.000000 6 C 3.171770 3.749312 3.010957 2.490875 1.335559 7 H 1.081216 2.125884 4.335648 4.441449 4.002656 8 H 2.124311 1.082129 3.034102 3.176683 3.713209 9 H 4.468135 3.619635 1.079978 2.127260 3.480655 10 H 4.461973 4.094391 2.111989 1.094364 2.162604 11 H 4.094505 4.462235 3.405222 2.162604 1.094364 12 H 3.033931 3.488711 2.810222 2.799100 2.133998 13 H 3.488914 3.034073 1.081107 2.133998 2.799100 14 H 2.125884 1.081216 3.346504 4.002727 4.441550 15 H 1.082129 2.124312 4.096936 3.713002 3.176694 16 H 3.619730 4.468224 4.090357 3.480655 2.127260 6 7 8 9 10 6 C 0.000000 7 H 3.346398 0.000000 8 H 4.097028 3.099946 0.000000 9 H 4.090357 5.105876 3.299842 0.000000 10 H 3.405222 5.293693 3.538285 2.479328 0.000000 11 H 2.111990 4.695087 4.299606 4.289150 2.369690 12 H 1.081107 2.998613 4.032421 3.848094 3.858575 13 H 2.810222 3.825314 3.261275 1.804425 3.097270 14 H 4.335583 2.523725 1.804700 3.608887 4.695111 15 H 3.034200 1.804699 2.517203 4.888879 4.299200 16 H 1.079978 3.608819 4.889081 5.169343 4.289150 11 12 13 14 15 11 H 0.000000 12 H 3.097270 0.000000 13 H 3.858576 2.234690 0.000000 14 H 5.293922 3.825034 2.998792 0.000000 15 H 3.538402 3.261253 4.032569 3.099946 0.000000 16 H 2.479328 1.804426 3.848094 5.105847 3.300109 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): 3.9933016 2.3153579 1.6961814 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 134.9905275540 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 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) = 0.722629378286E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=6.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-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 -0.000624243 -0.000088384 -0.000045010 2 6 -0.000624335 0.000087681 -0.000044973 3 6 0.000248559 -0.000008703 -0.000031627 4 6 0.000404035 0.000005876 0.000081016 5 6 0.000404227 -0.000005474 0.000081200 6 6 0.000248382 0.000009027 -0.000031743 7 1 -0.000048706 0.000058414 -0.000149822 8 1 -0.000057858 -0.000058259 0.000142044 9 1 0.000022264 -0.000000758 -0.000000668 10 1 0.000043509 -0.000001482 0.000021001 11 1 0.000043548 0.000001547 0.000021096 12 1 0.000012438 -0.000001386 -0.000017091 13 1 0.000012473 0.000001387 -0.000016993 14 1 -0.000048639 -0.000058437 -0.000149826 15 1 -0.000057925 0.000058162 0.000142046 16 1 0.000022270 0.000000790 -0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624335 RMS 0.000169644 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 = 0.106128153 at pt 27 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.09947 # 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 -2.090768 -0.664886 -0.430105 2 6 0 -2.091542 0.662636 -0.429972 3 6 0 0.790929 1.505844 0.660016 4 6 0 1.397988 0.734858 -0.245923 5 6 0 1.398849 -0.733366 -0.245855 6 6 0 0.792537 -1.504980 0.660050 7 1 0 -2.579770 -1.263344 0.326215 8 1 0 -1.594745 1.257765 -1.185208 9 1 0 0.814182 2.585062 0.626527 10 1 0 1.953307 1.185890 -1.074085 11 1 0 1.954834 -1.183822 -1.073884 12 1 0 0.226594 -1.117125 1.495592 13 1 0 0.225587 1.117403 1.495692 14 1 0 -2.581241 1.260372 0.326468 15 1 0 -1.593278 -1.259284 -1.185460 16 1 0 0.817058 -2.584173 0.626661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327522 0.000000 3 C 3.768900 3.194951 0.000000 4 C 3.763592 3.495126 1.335539 0.000000 5 C 3.495149 3.763715 2.490829 1.468224 0.000000 6 C 3.194940 3.768902 3.010825 2.490829 1.335539 7 H 1.081339 2.125932 4.375093 4.488063 4.054325 8 H 2.124336 1.082296 3.026192 3.179959 3.715991 9 H 4.485239 3.640762 1.079988 2.127264 3.480639 10 H 4.493843 4.129102 2.112013 1.094378 2.162621 11 H 4.129242 4.494128 3.405201 2.162622 1.094378 12 H 3.046801 3.499872 2.810094 2.799085 2.134031 13 H 3.500107 3.046979 1.081135 2.134031 2.799085 14 H 2.125932 1.081339 3.397505 4.054387 4.488169 15 H 1.082296 2.124336 4.090985 3.715777 3.179979 16 H 3.640861 4.485331 4.090237 3.480639 2.127264 6 7 8 9 10 6 C 0.000000 7 H 3.397394 0.000000 8 H 4.091070 3.100107 0.000000 9 H 4.090237 5.139974 3.293484 0.000000 10 H 3.405201 5.339324 3.550520 2.479389 0.000000 11 H 2.112014 4.746497 4.309670 4.289169 2.369713 12 H 1.081135 3.043764 4.017968 3.847951 3.858582 13 H 2.810094 3.860785 3.243538 1.804416 3.097332 14 H 4.375023 2.523717 1.805088 3.657012 4.746496 15 H 3.026282 1.805088 2.517049 4.884481 4.309240 16 H 1.079988 3.656952 4.884685 5.169236 4.289169 11 12 13 14 15 11 H 0.000000 12 H 3.097332 0.000000 13 H 3.858583 2.234529 0.000000 14 H 5.339574 3.860477 3.043979 0.000000 15 H 3.550668 3.243483 4.018145 3.100107 0.000000 16 H 2.479389 1.804416 3.847951 5.139949 3.293756 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): 4.0000082 2.2802894 1.6761742 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 134.7775573369 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 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) = 0.721692808165E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=1.98D-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=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-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 -0.000540879 -0.000126686 -0.000018337 2 6 -0.000541013 0.000126077 -0.000018295 3 6 0.000198716 -0.000013267 -0.000056341 4 6 0.000367866 0.000010403 0.000079323 5 6 0.000368099 -0.000010075 0.000079565 6 6 0.000198519 0.000013563 -0.000056495 7 1 -0.000010816 0.000084782 -0.000198884 8 1 -0.000081290 -0.000084117 0.000195145 9 1 0.000017625 -0.000001031 -0.000002569 10 1 0.000039743 -0.000002327 0.000024736 11 1 0.000039775 0.000002401 0.000024874 12 1 0.000009051 -0.000002169 -0.000023287 13 1 0.000009076 0.000002154 -0.000023147 14 1 -0.000010719 -0.000084748 -0.000198892 15 1 -0.000081387 0.000083979 0.000195152 16 1 0.000017632 0.000001060 -0.000002548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541013 RMS 0.000157498 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 = 0.169627557 at pt 187 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.36058 # 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 -2.108496 -0.664887 -0.430410 2 6 0 -2.109270 0.662617 -0.430276 3 6 0 0.796990 1.505797 0.658062 4 6 0 1.410531 0.734867 -0.243526 5 6 0 1.411402 -0.733361 -0.243451 6 6 0 0.798591 -1.504926 0.658091 7 1 0 -2.625141 -1.263375 0.307490 8 1 0 -1.584946 1.257666 -1.167028 9 1 0 0.820844 2.585028 0.625075 10 1 0 1.972110 1.185906 -1.067473 11 1 0 1.973676 -1.183818 -1.067242 12 1 0 0.226208 -1.117070 1.489280 13 1 0 0.225239 1.117348 1.489408 14 1 0 -2.626611 1.260354 0.307745 15 1 0 -1.583479 -1.259177 -1.167281 16 1 0 0.823726 -2.584132 0.625215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327504 0.000000 3 C 3.786620 3.215864 0.000000 4 C 3.791806 3.525492 1.335525 0.000000 5 C 3.525525 3.791937 2.490795 1.468229 0.000000 6 C 3.215845 3.786613 3.010724 2.490795 1.335525 7 H 1.081484 2.125998 4.416129 4.536876 4.108300 8 H 2.124364 1.082498 3.011004 3.177902 3.714201 9 H 4.500781 3.659917 1.079999 2.127274 3.480633 10 H 4.525774 4.163833 2.112039 1.094393 2.162636 11 H 4.164010 4.526091 3.405186 2.162636 1.094393 12 H 3.056227 3.508053 2.810008 2.799091 2.134074 13 H 3.508331 3.056452 1.081170 2.134074 2.799091 14 H 2.125998 1.081483 3.450218 4.108351 4.536988 15 H 1.082498 2.124364 4.079656 3.713978 3.177933 16 H 3.660024 4.500878 4.090148 3.480633 2.127274 6 7 8 9 10 6 C 0.000000 7 H 3.450102 0.000000 8 H 4.079733 3.100300 0.000000 9 H 4.090148 5.175507 3.280449 0.000000 10 H 3.405186 5.387412 3.559172 2.479451 0.000000 11 H 2.112040 4.800556 4.316780 4.289191 2.369724 12 H 1.081170 3.090019 3.996951 3.847853 3.858608 13 H 2.810008 3.897363 3.217625 1.804412 3.097402 14 H 4.416053 2.523729 1.805555 3.706805 4.800521 15 H 3.011085 1.805555 2.516843 4.875574 4.316318 16 H 1.079999 3.706755 4.875782 5.169161 4.289191 11 12 13 14 15 11 H 0.000000 12 H 3.097403 0.000000 13 H 3.858609 2.234419 0.000000 14 H 5.387690 3.897017 3.090279 0.000000 15 H 3.559360 3.217527 3.997166 3.100300 0.000000 16 H 2.479451 1.804413 3.847853 5.175488 3.280730 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): 4.0082258 2.2479929 1.6573027 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 134.5851355541 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 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) = 0.720830171017E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-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 -0.000474844 -0.000172301 0.000003199 2 6 -0.000475024 0.000171766 0.000003248 3 6 0.000160961 -0.000018464 -0.000077231 4 6 0.000337477 0.000015276 0.000079009 5 6 0.000337769 -0.000015025 0.000079330 6 6 0.000160734 0.000018753 -0.000077437 7 1 0.000036238 0.000116139 -0.000255201 8 1 -0.000116952 -0.000114874 0.000254471 9 1 0.000014043 -0.000001342 -0.000004062 10 1 0.000035906 -0.000003217 0.000028589 11 1 0.000035935 0.000003305 0.000028789 12 1 0.000007196 -0.000002940 -0.000029074 13 1 0.000007216 0.000002909 -0.000028869 14 1 0.000036369 -0.000116036 -0.000255214 15 1 -0.000117084 0.000114680 0.000254482 16 1 0.000014059 0.000001371 -0.000004029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475024 RMS 0.000155810 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 = 0.248365841 at pt 182 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.62171 # 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 -2.125151 -0.664888 -0.430062 2 6 0 -2.125924 0.662599 -0.429928 3 6 0 0.802101 1.505763 0.655462 4 6 0 1.422939 0.734877 -0.241137 5 6 0 1.423825 -0.733357 -0.241051 6 6 0 0.803692 -1.504886 0.655484 7 1 0 -2.672209 -1.263416 0.285773 8 1 0 -1.571304 1.257543 -1.144573 9 1 0 0.826535 2.585007 0.622963 10 1 0 1.991475 1.185918 -1.060319 11 1 0 1.993100 -1.183808 -1.060044 12 1 0 0.224202 -1.117038 1.481790 13 1 0 0.223288 1.117315 1.481959 14 1 0 -2.673678 1.260344 0.286029 15 1 0 -1.569839 -1.259041 -1.144828 16 1 0 0.829429 -2.584104 0.623114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327488 0.000000 3 C 3.802485 3.234552 0.000000 4 C 3.818898 3.554616 1.335514 0.000000 5 C 3.554665 3.819043 2.490770 1.468234 0.000000 6 C 3.234521 3.802468 3.010649 2.490770 1.335514 7 H 1.081632 2.126074 4.458234 4.587052 4.163652 8 H 2.124386 1.082718 2.989112 3.170942 3.708212 9 H 4.514769 3.677124 1.080010 2.127287 3.480635 10 H 4.557337 4.198122 2.112064 1.094408 2.162647 11 H 4.198350 4.557699 3.405177 2.162647 1.094409 12 H 3.062528 3.513526 2.809959 2.799114 2.134125 13 H 3.513864 3.062821 1.081209 2.134124 2.799114 14 H 2.126074 1.081632 3.503962 4.163688 4.587176 15 H 1.082718 2.124386 4.063408 3.707976 3.170990 16 H 3.677243 4.514875 4.090086 3.480635 2.127287 6 7 8 9 10 6 C 0.000000 7 H 3.503838 0.000000 8 H 4.063474 3.100502 0.000000 9 H 4.090086 5.212031 3.261284 0.000000 10 H 3.405177 5.437016 3.564495 2.479511 0.000000 11 H 2.112065 4.856199 4.321148 4.289214 2.369727 12 H 1.081210 3.137050 3.969919 3.847795 3.858650 13 H 2.809958 3.934799 3.184163 1.804412 3.097478 14 H 4.458149 2.523761 1.806061 3.757625 4.856114 15 H 2.989182 1.806061 2.516584 4.862551 4.320639 16 H 1.080010 3.757590 4.862766 5.169112 4.289215 11 12 13 14 15 11 H 0.000000 12 H 3.097479 0.000000 13 H 3.858650 2.234353 0.000000 14 H 5.437335 3.934399 3.137374 0.000000 15 H 3.564741 3.184002 3.970186 3.100502 0.000000 16 H 2.479512 1.804413 3.847795 5.212021 3.261579 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): 4.0178531 2.2184595 1.6396273 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 134.4138633381 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 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) = 0.720015404793E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-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 -0.000423877 -0.000219591 0.000019860 2 6 -0.000424106 0.000219113 0.000019916 3 6 0.000133500 -0.000023246 -0.000093682 4 6 0.000312352 0.000019680 0.000079222 5 6 0.000312717 -0.000019531 0.000079663 6 6 0.000133239 0.000023567 -0.000093960 7 1 0.000089715 0.000148670 -0.000310244 8 1 -0.000161726 -0.000146713 0.000311497 9 1 0.000011377 -0.000001617 -0.000005197 10 1 0.000032315 -0.000003999 0.000031912 11 1 0.000032319 0.000004112 0.000032206 12 1 0.000006403 -0.000003595 -0.000033793 13 1 0.000006389 0.000003539 -0.000033494 14 1 0.000089882 -0.000148488 -0.000310259 15 1 -0.000161892 0.000146449 0.000311508 16 1 0.000011391 0.000001650 -0.000005154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424106 RMS 0.000162573 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 = 0.333208206 at pt 86 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 8.88288 # 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 -2.140808 -0.664890 -0.429195 2 6 0 -2.141580 0.662583 -0.429059 3 6 0 0.806437 1.505740 0.652367 4 6 0 1.435104 0.734886 -0.238774 5 6 0 1.436008 -0.733353 -0.238673 6 6 0 0.808015 -1.504858 0.652381 7 1 0 -2.719995 -1.263464 0.261068 8 1 0 -1.554953 1.257398 -1.118125 9 1 0 0.831427 2.584999 0.620339 10 1 0 2.011035 1.185927 -1.052794 11 1 0 2.012733 -1.183796 -1.052463 12 1 0 0.221015 -1.117029 1.473432 13 1 0 0.220170 1.117302 1.473654 14 1 0 -2.721462 1.260342 0.261326 15 1 0 -1.553489 -1.258881 -1.118382 16 1 0 0.834336 -2.584089 0.620503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327473 0.000000 3 C 3.816761 3.251339 0.000000 4 C 3.844839 3.582473 1.335504 0.000000 5 C 3.582541 3.845000 2.490753 1.468240 0.000000 6 C 3.251294 3.816730 3.010598 2.490753 1.335504 7 H 1.081763 2.126146 4.500815 4.637682 4.219375 8 H 2.124392 1.082935 2.961837 3.160177 3.698969 9 H 4.527414 3.692653 1.080023 2.127303 3.480643 10 H 4.588267 4.231683 2.112087 1.094423 2.162657 11 H 4.231977 4.588689 3.405172 2.162657 1.094424 12 H 3.066371 3.516867 2.809943 2.799152 2.134179 13 H 3.517280 3.066749 1.081251 2.134178 2.799152 14 H 2.126146 1.081763 3.557978 4.219390 4.637821 15 H 1.082935 2.124392 4.043258 3.698718 3.160247 16 H 3.692787 4.527532 4.090049 3.480643 2.127303 6 7 8 9 10 6 C 0.000000 7 H 3.557844 0.000000 8 H 4.043311 3.100685 0.000000 9 H 4.090049 5.249032 3.237219 0.000000 10 H 3.405172 5.487112 3.567302 2.479567 0.000000 11 H 2.112088 4.912273 4.323438 4.289238 2.369723 12 H 1.081253 3.184464 3.938037 3.847775 3.858704 13 H 2.809942 3.972781 3.144520 1.804415 3.097555 14 H 4.500719 2.523807 1.806555 3.808756 4.912126 15 H 2.961893 1.806554 2.516280 4.846276 4.322872 16 H 1.080023 3.808742 4.846499 5.169089 4.289238 11 12 13 14 15 11 H 0.000000 12 H 3.097556 0.000000 13 H 3.858704 2.234331 0.000000 14 H 5.487482 3.972312 3.184870 0.000000 15 H 3.567622 3.144279 3.938371 3.100685 0.000000 16 H 2.479567 1.804417 3.847774 5.249035 3.237531 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): 4.0286711 2.1913760 1.6230527 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 134.2618217078 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 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) = 0.719230847786E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=9.28D-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 -0.000385748 -0.000261537 0.000031687 2 6 -0.000386011 0.000261100 0.000031755 3 6 0.000114775 -0.000026765 -0.000104873 4 6 0.000291663 0.000022940 0.000079147 5 6 0.000292106 -0.000022886 0.000079715 6 6 0.000114474 0.000027125 -0.000105233 7 1 0.000144264 0.000177625 -0.000354427 8 1 -0.000209798 -0.000174867 0.000356592 9 1 0.000009511 -0.000001798 -0.000005984 10 1 0.000029183 -0.000004551 0.000034150 11 1 0.000029171 0.000004688 0.000034538 12 1 0.000006225 -0.000004028 -0.000036845 13 1 0.000006190 0.000003950 -0.000036455 14 1 0.000144462 -0.000177362 -0.000354442 15 1 -0.000209994 0.000174531 0.000356601 16 1 0.000009528 0.000001835 -0.000005927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386011 RMS 0.000173014 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 = 0.420249322 at pt 88 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.14409 # OF POINTS ALONG THE PATH = 57 # 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 -2.155708 -0.664891 -0.427981 2 6 0 -2.156479 0.662568 -0.427844 3 6 0 0.810258 1.505727 0.648952 4 6 0 1.447007 0.734896 -0.236437 5 6 0 1.447935 -0.733350 -0.236318 6 6 0 0.811820 -1.504841 0.648954 7 1 0 -2.767561 -1.263518 0.233613 8 1 0 -1.537318 1.257237 -1.088280 9 1 0 0.835769 2.585001 0.617365 10 1 0 2.030515 1.185934 -1.045064 11 1 0 2.032307 -1.183782 -1.044659 12 1 0 0.217159 -1.117042 1.464545 13 1 0 0.216401 1.117312 1.464834 14 1 0 -2.769025 1.260346 0.233875 15 1 0 -1.535857 -1.258704 -1.088541 16 1 0 0.838698 -2.584087 0.617546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327459 0.000000 3 C 3.829925 3.266792 0.000000 4 C 3.869838 3.609290 1.335494 0.000000 5 C 3.609385 3.870021 2.490743 1.468246 0.000000 6 C 3.266731 3.829876 3.010569 2.490743 1.335494 7 H 1.081862 2.126206 4.543348 4.687983 4.274613 8 H 2.124377 1.083129 2.931012 3.147168 3.687818 9 H 4.539106 3.706988 1.080037 2.127317 3.480657 10 H 4.618529 4.264480 2.112105 1.094438 2.162665 11 H 4.264858 4.619025 3.405170 2.162666 1.094439 12 H 3.068647 3.518849 2.809960 2.799204 2.134236 13 H 3.519361 3.069133 1.081293 2.134234 2.799203 14 H 2.126206 1.081861 3.611615 4.274602 4.688140 15 H 1.083129 2.124377 4.020599 3.687547 3.147268 16 H 3.707143 4.539239 4.090033 3.480657 2.127317 6 7 8 9 10 6 C 0.000000 7 H 3.611470 0.000000 8 H 4.020635 3.100823 0.000000 9 H 4.090034 5.286052 3.209941 0.000000 10 H 3.405170 5.536819 3.568807 2.479613 0.000000 11 H 2.112106 4.967803 4.324661 4.289260 2.369716 12 H 1.081295 3.231903 3.902858 3.847793 3.858769 13 H 2.809959 4.011020 3.100564 1.804420 3.097629 14 H 4.543237 2.523864 1.806988 3.859575 4.967576 15 H 2.931052 1.806988 2.515942 4.827919 4.324021 16 H 1.080037 3.859587 4.828153 5.169089 4.289261 11 12 13 14 15 11 H 0.000000 12 H 3.097631 0.000000 13 H 3.858769 2.234354 0.000000 14 H 5.537256 4.010463 3.232412 0.000000 15 H 3.569221 3.100223 3.903279 3.100823 0.000000 16 H 2.479613 1.804422 3.847792 5.286070 3.210278 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): 4.0403797 2.1661611 1.6073377 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 134.1247238376 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000397 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000346 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) = 0.718468344495E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-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 -0.000358283 -0.000292391 0.000038563 2 6 -0.000358554 0.000291986 0.000038646 3 6 0.000103555 -0.000028633 -0.000110163 4 6 0.000274238 0.000024741 0.000078243 5 6 0.000274771 -0.000024797 0.000078974 6 6 0.000103211 0.000029057 -0.000110621 7 1 0.000193838 0.000199113 -0.000380763 8 1 -0.000254609 -0.000195426 0.000382785 9 1 0.000008344 -0.000001864 -0.000006412 10 1 0.000026534 -0.000004814 0.000035001 11 1 0.000026498 0.000004984 0.000035506 12 1 0.000006464 -0.000004208 -0.000037968 13 1 0.000006398 0.000004103 -0.000037463 14 1 0.000194053 -0.000198774 -0.000380769 15 1 -0.000254821 0.000195015 0.000382780 16 1 0.000008365 0.000001908 -0.000006339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382785 RMS 0.000182167 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 = 0.000000836 at pt 93 Maximum DWI gradient std dev = 0.490681195 at pt 88 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40532 # OF POINTS ALONG THE PATH = 58 # 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 -2.170206 -0.664892 -0.426608 2 6 0 -2.170974 0.662552 -0.426467 3 6 0 0.813863 1.505724 0.645393 4 6 0 1.458707 0.734907 -0.234116 5 6 0 1.459665 -0.733347 -0.233971 6 6 0 0.815407 -1.504833 0.645381 7 1 0 -2.814150 -1.263573 0.203839 8 1 0 -1.519876 1.257067 -1.055858 9 1 0 0.839851 2.585014 0.614207 10 1 0 2.049752 1.185940 -1.037271 11 1 0 2.051665 -1.183767 -1.036770 12 1 0 0.213156 -1.117078 1.455459 13 1 0 0.212509 1.117344 1.455835 14 1 0 -2.815610 1.260353 0.204108 15 1 0 -1.518421 -1.258520 -1.056126 16 1 0 0.842806 -2.584094 0.614410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327445 0.000000 3 C 3.842581 3.281627 0.000000 4 C 3.894291 3.635494 1.335484 0.000000 5 C 3.635624 3.894500 2.490739 1.468254 0.000000 6 C 3.281546 3.842510 3.010558 2.490740 1.335485 7 H 1.081918 2.126245 4.585461 4.737408 4.328777 8 H 2.124338 1.083286 2.898693 3.133667 3.676264 9 H 4.550344 3.720743 1.080053 2.127329 3.480675 10 H 4.648283 4.296690 2.112118 1.094452 2.162674 11 H 4.297175 4.648875 3.405170 2.162674 1.094453 12 H 3.070352 3.520341 2.810008 2.799269 2.134293 13 H 3.520979 3.070976 1.081334 2.134292 2.799268 14 H 2.126245 1.081917 3.664425 4.328732 4.737587 15 H 1.083286 2.124339 3.996969 3.675969 3.133807 16 H 3.720927 4.550496 4.090038 3.480675 2.127329 6 7 8 9 10 6 C 0.000000 7 H 3.664266 0.000000 8 H 3.996981 3.100904 0.000000 9 H 4.090039 5.322757 3.181332 0.000000 10 H 3.405171 5.585518 3.570385 2.479647 0.000000 11 H 2.112119 5.022114 4.325961 4.289280 2.369708 12 H 1.081336 3.279115 3.866093 3.847848 3.858844 13 H 2.810006 4.049312 3.054388 1.804425 3.097700 14 H 4.585330 2.523926 1.807332 3.909642 5.021783 15 H 2.898715 1.807332 2.515588 4.808764 4.325228 16 H 1.080053 3.909690 4.809011 5.169109 4.289281 11 12 13 14 15 11 H 0.000000 12 H 3.097703 0.000000 13 H 3.858845 2.234422 0.000000 14 H 5.586041 4.048639 3.279753 0.000000 15 H 3.570921 3.053920 3.866627 3.100904 0.000000 16 H 2.479647 1.804428 3.847846 5.322793 3.181703 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): 4.0526338 2.1420754 1.5921485 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 133.9966729858 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000390 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000348 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) = 0.717728651850E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=9.22D-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 -0.000339251 -0.000309079 0.000040380 2 6 -0.000339490 0.000308695 0.000040490 3 6 0.000098750 -0.000028869 -0.000109276 4 6 0.000258709 0.000025098 0.000076224 5 6 0.000259353 -0.000025275 0.000077147 6 6 0.000098355 0.000029376 -0.000109844 7 1 0.000233365 0.000211015 -0.000386472 8 1 -0.000290565 -0.000206302 0.000387456 9 1 0.000007777 -0.000001829 -0.000006465 10 1 0.000024235 -0.000004794 0.000034416 11 1 0.000024177 0.000005002 0.000035059 12 1 0.000007037 -0.000004145 -0.000037171 13 1 0.000006938 0.000004012 -0.000036535 14 1 0.000233579 -0.000210601 -0.000386459 15 1 -0.000290772 0.000205817 0.000387423 16 1 0.000007803 0.000001880 -0.000006372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387456 RMS 0.000186760 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 = 0.000000997 at pt 95 Maximum DWI gradient std dev = 0.544854798 at pt 86 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66652 # OF POINTS ALONG THE PATH = 59 # 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 -2.184704 -0.664894 -0.425263 2 6 0 -2.185468 0.662537 -0.425116 3 6 0 0.817564 1.505729 0.641862 4 6 0 1.470304 0.734918 -0.231792 5 6 0 1.471302 -0.733346 -0.231615 6 6 0 0.819084 -1.504833 0.641833 7 1 0 -2.859222 -1.263625 0.172331 8 1 0 -1.503980 1.256900 -1.021827 9 1 0 0.843972 2.585035 0.611022 10 1 0 2.068649 1.185946 -1.029546 11 1 0 2.070716 -1.183753 -1.028918 12 1 0 0.209506 -1.117134 1.446489 13 1 0 0.209002 1.117398 1.446979 14 1 0 -2.860673 1.260359 0.172611 15 1 0 -1.502535 -1.258340 -1.022107 16 1 0 0.846962 -2.584110 0.611257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327431 0.000000 3 C 3.855383 3.296607 0.000000 4 C 3.918672 3.661596 1.335474 0.000000 5 C 3.661771 3.918915 2.490741 1.468264 0.000000 6 C 3.296503 3.855282 3.010562 2.490741 1.335475 7 H 1.081929 2.126261 4.626936 4.785633 4.381530 8 H 2.124280 1.083400 2.866940 3.121376 3.665763 9 H 4.561667 3.734581 1.080070 2.127337 3.480695 10 H 4.677796 4.328602 2.112126 1.094465 2.162683 11 H 4.329228 4.678511 3.405173 2.162684 1.094466 12 H 3.072495 3.522221 2.810083 2.799346 2.134352 13 H 3.523022 3.073292 1.081371 2.134349 2.799345 14 H 2.126261 1.081929 3.716159 4.381438 4.785840 15 H 1.083400 2.124280 3.973881 3.665440 3.121570 16 H 3.734804 4.561844 4.090059 3.480694 2.127337 6 7 8 9 10 6 C 0.000000 7 H 3.715985 0.000000 8 H 3.973859 3.100925 0.000000 9 H 4.090060 5.358944 3.153256 0.000000 10 H 3.405174 5.632833 3.573342 2.479666 0.000000 11 H 2.112128 5.074807 4.328428 4.289297 2.369700 12 H 1.081373 3.325963 3.829446 3.847936 3.858929 13 H 2.810081 4.087541 3.008118 1.804431 3.097767 14 H 4.626777 2.523984 1.807570 3.958708 5.074340 15 H 2.866944 1.807570 2.515241 4.790067 4.327579 16 H 1.080070 3.958805 4.790329 5.169146 4.289298 11 12 13 14 15 11 H 0.000000 12 H 3.097771 0.000000 13 H 3.858930 2.234532 0.000000 14 H 5.633467 4.086715 3.326764 0.000000 15 H 3.574036 3.007490 3.830127 3.100925 0.000000 16 H 2.479667 1.804434 3.847933 5.359003 3.153677 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): 4.0650634 2.1183509 1.5771276 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 133.8711332403 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000388 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000341 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) = 0.717018922588E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=4.91D-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=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-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 -0.000326094 -0.000310863 0.000037342 2 6 -0.000326246 0.000310493 0.000037490 3 6 0.000098975 -0.000027641 -0.000102427 4 6 0.000243765 0.000024132 0.000072858 5 6 0.000244543 -0.000024451 0.000074019 6 6 0.000098525 0.000028257 -0.000103121 7 1 0.000259197 0.000212749 -0.000372368 8 1 -0.000313527 -0.000207054 0.000371782 9 1 0.000007688 -0.000001713 -0.000006148 10 1 0.000022151 -0.000004523 0.000032467 11 1 0.000022064 0.000004775 0.000033274 12 1 0.000007848 -0.000003874 -0.000034657 13 1 0.000007711 0.000003707 -0.000033867 14 1 0.000259384 -0.000212260 -0.000372316 15 1 -0.000313702 0.000206492 0.000371701 16 1 0.000007720 0.000001773 -0.000006030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372368 RMS 0.000185323 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 = 0.000001066 at pt 95 Maximum DWI gradient std dev = 0.591142662 at pt 90 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92767 # OF POINTS ALONG THE PATH = 60 # 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 -2.199577 -0.664896 -0.424120 2 6 0 -2.200333 0.662521 -0.423962 3 6 0 0.821649 1.505739 0.638525 4 6 0 1.481890 0.734930 -0.229459 5 6 0 1.482939 -0.733345 -0.229239 6 6 0 0.823138 -1.504837 0.638473 7 1 0 -2.902429 -1.263671 0.139774 8 1 0 -1.490720 1.256746 -0.987211 9 1 0 0.848409 2.585063 0.607967 10 1 0 2.087114 1.185953 -1.022025 11 1 0 2.089383 -1.183740 -1.021232 12 1 0 0.206666 -1.117206 1.437937 13 1 0 0.206345 1.117469 1.438575 14 1 0 -2.903867 1.260360 0.140075 15 1 0 -1.489290 -1.258177 -0.987514 16 1 0 0.851445 -2.584131 0.608243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327417 0.000000 3 C 3.868937 3.312442 0.000000 4 C 3.943425 3.688067 1.335463 0.000000 5 C 3.688304 3.943710 2.490745 1.468275 0.000000 6 C 3.312311 3.868796 3.010576 2.490746 1.335463 7 H 1.081901 2.126253 4.667670 4.832493 4.432705 8 H 2.124208 1.083468 2.837617 3.111735 3.657545 9 H 4.573582 3.749116 1.080088 2.127339 3.480714 10 H 4.707319 4.360489 2.112129 1.094477 2.162693 11 H 4.361298 4.708193 3.405178 2.162694 1.094478 12 H 3.076011 3.525300 2.810178 2.799431 2.134408 13 H 3.526318 3.077031 1.081402 2.134405 2.799430 14 H 2.126253 1.081900 3.766714 4.432550 4.832734 15 H 1.083468 2.124207 3.952680 3.657190 3.112005 16 H 3.749396 4.573789 4.090090 3.480714 2.127339 6 7 8 9 10 6 C 0.000000 7 H 3.766525 0.000000 8 H 3.952611 3.100890 0.000000 9 H 4.090091 5.394511 3.127386 0.000000 10 H 3.405179 5.678554 3.578704 2.479671 0.000000 11 H 2.112132 5.125672 4.332929 4.289310 2.369695 12 H 1.081405 3.372411 3.794485 3.848049 3.859021 13 H 2.810175 4.125675 2.963759 1.804435 3.097827 14 H 4.667470 2.524031 1.807698 4.006662 5.125027 15 H 2.837605 1.807698 2.514924 4.772933 4.331932 16 H 1.080088 4.006825 4.773212 5.169194 4.289311 11 12 13 14 15 11 H 0.000000 12 H 3.097832 0.000000 13 H 3.859021 2.234675 0.000000 14 H 5.679332 4.124643 3.373417 0.000000 15 H 3.579606 2.962930 3.795364 3.100889 0.000000 16 H 2.479672 1.804439 3.848045 5.394595 3.127880 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): 4.0772889 2.0943217 1.5619646 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 133.7419644138 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000389 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000326 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) = 0.716348878104E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-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=9.17D-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=1.52D-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 -0.000315766 -0.000298986 0.000030287 2 6 -0.000315762 0.000298622 0.000030495 3 6 0.000102246 -0.000025129 -0.000090501 4 6 0.000228357 0.000021977 0.000067921 5 6 0.000229305 -0.000022457 0.000069374 6 6 0.000101725 0.000025881 -0.000091339 7 1 0.000269532 0.000205042 -0.000342103 8 1 -0.000321275 -0.000198648 0.000339926 9 1 0.000007908 -0.000001538 -0.000005512 10 1 0.000020220 -0.000004034 0.000029286 11 1 0.000020104 0.000004338 0.000030288 12 1 0.000008680 -0.000003434 -0.000030756 13 1 0.000008503 0.000003230 -0.000029786 14 1 0.000269657 -0.000204465 -0.000341987 15 1 -0.000321381 0.000197993 0.000339768 16 1 0.000007950 0.000001608 -0.000005361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342103 RMS 0.000177821 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 = 0.000001011 at pt 95 Maximum DWI gradient std dev = 0.620307493 at pt 96 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 10.18876 # OF POINTS ALONG THE PATH = 61 # 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 -2.215091 -0.664899 -0.423320 2 6 0 -2.215835 0.662505 -0.423143 3 6 0 0.826345 1.505750 0.635530 4 6 0 1.493506 0.734942 -0.227127 5 6 0 1.494624 -0.733344 -0.226848 6 6 0 0.827793 -1.504842 0.635450 7 1 0 -2.943603 -1.263707 0.106851 8 1 0 -1.480786 1.256614 -0.952956 9 1 0 0.853380 2.585092 0.605180 10 1 0 2.105019 1.185962 -1.014868 11 1 0 2.107557 -1.183732 -1.013850 12 1 0 0.205008 -1.117286 1.430078 13 1 0 0.204931 1.117552 1.430912 14 1 0 -2.945017 1.260355 0.107188 15 1 0 -1.479382 -1.258041 -0.953298 16 1 0 0.856477 -2.584152 0.605516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327404 0.000000 3 C 3.883712 3.329671 0.000000 4 C 3.968845 3.715222 1.335450 0.000000 5 C 3.715544 3.969185 2.490751 1.468287 0.000000 6 C 3.329511 3.883514 3.010592 2.490751 1.335451 7 H 1.081842 2.126226 4.707644 4.877917 4.482242 8 H 2.124130 1.083496 2.812155 3.105701 3.652428 9 H 4.586476 3.764820 1.080107 2.127335 3.480731 10 H 4.736979 4.392485 2.112128 1.094488 2.162706 11 H 4.393541 4.738063 3.405184 2.162707 1.094490 12 H 3.081658 3.530236 2.810283 2.799519 2.134461 13 H 3.531546 3.082969 1.081428 2.134458 2.799517 14 H 2.126224 1.081842 3.816089 4.481998 4.878199 15 H 1.083495 2.124129 3.934374 3.652036 3.106082 16 H 3.765178 4.586723 4.090124 3.480731 2.127334 6 7 8 9 10 6 C 0.000000 7 H 3.815887 0.000000 8 H 3.934236 3.100813 0.000000 9 H 4.090126 5.429426 3.104992 0.000000 10 H 3.405184 5.722563 3.587036 2.479661 0.000000 11 H 2.112131 5.174610 4.339954 4.289319 2.369696 12 H 1.081432 3.418497 3.762467 3.848175 3.859114 13 H 2.810279 4.163749 2.922980 1.804437 3.097879 14 H 4.707384 2.524062 1.807731 4.053485 5.173723 15 H 2.812132 1.807731 2.514655 4.758183 4.338764 16 H 1.080107 4.053745 4.758479 5.169246 4.289320 11 12 13 14 15 11 H 0.000000 12 H 3.097885 0.000000 13 H 3.859114 2.234839 0.000000 14 H 5.723530 4.162436 3.419768 0.000000 15 H 3.588220 2.921893 3.763617 3.100812 0.000000 16 H 2.479662 1.804442 3.848170 5.429541 3.105593 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): 4.0889524 2.0695460 1.5464612 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 133.6045069859 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000392 0.000000 -0.000047 Rot= 1.000000 0.000000 0.000304 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) = 0.715726971410E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-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=1.51D-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 -0.000305030 -0.000276888 0.000020813 2 6 -0.000304784 0.000276523 0.000021111 3 6 0.000106125 -0.000021560 -0.000075152 4 6 0.000211834 0.000018820 0.000061334 5 6 0.000213007 -0.000019493 0.000063163 6 6 0.000105506 0.000022479 -0.000076167 7 1 0.000265552 0.000190148 -0.000301801 8 1 -0.000314684 -0.000183544 0.000298453 9 1 0.000008233 -0.000001317 -0.000004660 10 1 0.000018451 -0.000003372 0.000025126 11 1 0.000018306 0.000003740 0.000026371 12 1 0.000009261 -0.000002880 -0.000025958 13 1 0.000009043 0.000002631 -0.000024764 14 1 0.000265571 -0.000189455 -0.000301592 15 1 -0.000314676 0.000182766 0.000298190 16 1 0.000008286 0.000001400 -0.000004468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314684 RMS 0.000165544 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 = 0.000000913 at pt 115 Maximum DWI gradient std dev = 0.630352479 at pt 104 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.44981 # OF POINTS ALONG THE PATH = 62 # 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 -2.231358 -0.664903 -0.422954 2 6 0 -2.232081 0.662489 -0.422746 3 6 0 0.831782 1.505761 0.632991 4 6 0 1.505127 0.734954 -0.224829 5 6 0 1.506339 -0.733344 -0.224468 6 6 0 0.833175 -1.504843 0.632874 7 1 0 -2.982741 -1.263734 0.074090 8 1 0 -1.474379 1.256505 -0.919734 9 1 0 0.859007 2.585121 0.602771 10 1 0 2.122198 1.185974 -1.008238 11 1 0 2.125104 -1.183729 -1.006910 12 1 0 0.204763 -1.117367 1.423124 13 1 0 0.205020 1.117640 1.424228 14 1 0 -2.984115 1.260342 0.074487 15 1 0 -1.473017 -1.257936 -0.920139 16 1 0 0.862190 -2.584170 0.603192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327392 0.000000 3 C 3.899953 3.348574 0.000000 4 C 3.995018 3.743146 1.335437 0.000000 5 C 3.743589 3.995428 2.490754 1.468299 0.000000 6 C 3.348378 3.899673 3.010604 2.490755 1.335438 7 H 1.081771 2.126186 4.746900 4.921896 4.530153 8 H 2.124056 1.083496 2.791320 3.103605 3.650695 9 H 4.600557 3.781934 1.080126 2.127324 3.480743 10 H 4.766734 4.424543 2.112124 1.094498 2.162721 11 H 4.425940 4.768105 3.405189 2.162722 1.094500 12 H 3.089889 3.537419 2.810385 2.799605 2.134510 13 H 3.539136 3.091591 1.081446 2.134506 2.799603 14 H 2.126184 1.081769 3.864354 4.529781 4.922229 15 H 1.083495 2.124055 3.919482 3.650261 3.104145 16 H 3.782407 4.600854 4.090153 3.480743 2.127324 6 7 8 9 10 6 C 0.000000 7 H 3.864142 0.000000 8 H 3.919240 3.100717 0.000000 9 H 4.090156 5.463718 3.086736 0.000000 10 H 3.405190 5.764799 3.598357 2.479640 0.000000 11 H 2.112128 5.221594 4.349554 4.289324 2.369705 12 H 1.081451 3.464318 3.734136 3.848302 3.859204 13 H 2.810381 4.201861 2.886836 1.804436 3.097924 14 H 4.746551 2.524076 1.807704 4.099233 5.220370 15 H 2.791296 1.807704 2.514441 4.746228 4.348106 16 H 1.080125 4.099633 4.746540 5.169292 4.289326 11 12 13 14 15 11 H 0.000000 12 H 3.097932 0.000000 13 H 3.859204 2.235007 0.000000 14 H 5.766023 4.200151 3.465941 0.000000 15 H 3.599932 2.885410 3.735670 3.100714 0.000000 16 H 2.479641 1.804442 3.848295 5.463869 3.087495 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): 4.0997731 2.0438785 1.5305649 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 133.4564168721 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000395 0.000000 -0.000051 Rot= 1.000000 0.000000 0.000278 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) = 0.715158085443E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=2.86D-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=9.11D-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=1.50D-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 -0.000291289 -0.000249977 0.000010923 2 6 -0.000290704 0.000249600 0.000011351 3 6 0.000108431 -0.000017339 -0.000058544 4 6 0.000193943 0.000015045 0.000053380 5 6 0.000195435 -0.000015947 0.000055706 6 6 0.000107660 0.000018470 -0.000059794 7 1 0.000252019 0.000171762 -0.000258885 8 1 -0.000298308 -0.000165466 0.000254950 9 1 0.000008465 -0.000001070 -0.000003729 10 1 0.000016820 -0.000002619 0.000020424 11 1 0.000016656 0.000003064 0.000021975 12 1 0.000009419 -0.000002287 -0.000020874 13 1 0.000009170 0.000001988 -0.000019401 14 1 0.000251883 -0.000170904 -0.000258549 15 1 -0.000298135 0.000164514 0.000254549 16 1 0.000008536 0.000001166 -0.000003484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298308 RMS 0.000150826 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 = 0.000000796 at pt 125 Maximum DWI gradient std dev = 0.617860284 at pt 114 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.71085 # OF POINTS ALONG THE PATH = 63 # 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 -2.248338 -0.664911 -0.423051 2 6 0 -2.249028 0.662471 -0.422790 3 6 0 0.837985 1.505770 0.630968 4 6 0 1.516679 0.734966 -0.222608 5 6 0 1.518025 -0.733344 -0.222130 6 6 0 0.839300 -1.504837 0.630800 7 1 0 -3.019985 -1.263751 0.041739 8 1 0 -1.471257 1.256415 -0.887814 9 1 0 0.865310 2.585146 0.600798 10 1 0 2.138481 1.185988 -1.002279 11 1 0 2.141911 -1.183731 -1.000508 12 1 0 0.205988 -1.117440 1.417185 13 1 0 0.206718 1.117729 1.418671 14 1 0 -3.021296 1.260324 0.042235 15 1 0 -1.469962 -1.257862 -0.888323 16 1 0 0.868613 -2.584181 0.601343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327382 0.000000 3 C 3.917678 3.369155 0.000000 4 C 4.021838 3.771720 1.335423 0.000000 5 C 3.772340 4.022344 2.490755 1.468311 0.000000 6 C 3.368915 3.917275 3.010607 2.490756 1.335424 7 H 1.081702 2.126146 4.785538 4.964481 4.576516 8 H 2.123994 1.083487 2.775153 3.105184 3.652135 9 H 4.615836 3.800462 1.080144 2.127309 3.480751 10 H 4.796406 4.456468 2.112119 1.094507 2.162738 11 H 4.458353 4.798183 3.405194 2.162739 1.094510 12 H 3.100801 3.546927 2.810478 2.799686 2.134555 13 H 3.549232 3.103051 1.081457 2.134549 2.799683 14 H 2.126143 1.081700 3.911636 4.575954 4.964881 15 H 1.083485 2.123992 3.908007 3.651652 3.105962 16 H 3.801101 4.616198 4.090173 3.480750 2.127308 6 7 8 9 10 6 C 0.000000 7 H 3.911419 0.000000 8 H 3.907605 3.100624 0.000000 9 H 4.090176 5.497461 3.072627 0.000000 10 H 3.405196 5.805254 3.612239 2.479610 0.000000 11 H 2.112124 5.266674 4.361421 4.289327 2.369722 12 H 1.081463 3.510009 3.709631 3.848420 3.859290 13 H 2.810472 4.240166 2.855645 1.804431 3.097962 14 H 4.785053 2.524076 1.807658 4.144014 5.264963 15 H 2.775143 1.807657 2.514278 4.737055 4.359616 16 H 1.080144 4.144622 4.737379 5.169328 4.289329 11 12 13 14 15 11 H 0.000000 12 H 3.097972 0.000000 13 H 3.859289 2.235169 0.000000 14 H 5.806843 4.237878 3.512120 0.000000 15 H 3.614374 2.853750 3.711726 3.100619 0.000000 16 H 2.479611 1.804439 3.848411 5.497655 3.073623 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): 4.1095910 2.0174399 1.5143498 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 133.2977355291 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000394 0.000000 -0.000052 Rot= 1.000000 0.000000 0.000252 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) = 0.714643492516E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=2.86D-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=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-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 -0.000273357 -0.000223975 0.000002304 2 6 -0.000272289 0.000223570 0.000002925 3 6 0.000107923 -0.000013001 -0.000042686 4 6 0.000174764 0.000011157 0.000044643 5 6 0.000176726 -0.000012345 0.000047663 6 6 0.000106905 0.000014409 -0.000044265 7 1 0.000235644 0.000153896 -0.000219703 8 1 -0.000278730 -0.000148245 0.000215648 9 1 0.000008481 -0.000000818 -0.000002847 10 1 0.000015239 -0.000001867 0.000015686 11 1 0.000015075 0.000002409 0.000017644 12 1 0.000009172 -0.000001739 -0.000016100 13 1 0.000008908 0.000001376 -0.000014254 14 1 0.000235283 -0.000152788 -0.000219194 15 1 -0.000278319 0.000147029 0.000215064 16 1 0.000008577 0.000000932 -0.000002529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278730 RMS 0.000136178 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 = 0.000000646 at pt 127 Maximum DWI gradient std dev = 0.586020774 at pt 128 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 10.97194 # OF POINTS ALONG THE PATH = 64 # 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 -2.265900 -0.664922 -0.423590 2 6 0 -2.266535 0.662451 -0.423245 3 6 0 0.844906 1.505776 0.629477 4 6 0 1.528062 0.734978 -0.220517 5 6 0 1.529607 -0.733344 -0.219863 6 6 0 0.846104 -1.504824 0.629235 7 1 0 -3.055567 -1.263761 0.009749 8 1 0 -1.470909 1.256336 -0.857076 9 1 0 0.872228 2.585169 0.599265 10 1 0 2.153712 1.186003 -0.997115 11 1 0 2.157917 -1.183740 -0.994682 12 1 0 0.208594 -1.117501 1.412268 13 1 0 0.210029 1.117818 1.414321 14 1 0 -3.056774 1.260304 0.010404 15 1 0 -1.469722 -1.257818 -0.857752 16 1 0 0.875709 -2.584183 0.599998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327373 0.000000 3 C 3.936749 3.391236 0.000000 4 C 4.049087 3.800700 1.335410 0.000000 5 C 3.801586 4.049728 2.490753 1.468323 0.000000 6 C 3.390936 3.936155 3.010600 2.490754 1.335412 7 H 1.081649 2.126111 4.823700 5.005760 4.621459 8 H 2.123948 1.083480 2.763161 3.109799 3.656223 9 H 4.632188 3.820236 1.080161 2.127290 3.480753 10 H 4.825746 4.487985 2.112115 1.094516 2.162758 11 H 4.490598 4.828119 3.405200 2.162760 1.094520 12 H 3.114213 3.558595 2.810558 2.799761 2.134596 13 H 3.561783 3.117271 1.081462 2.134589 2.799758 14 H 2.126106 1.081646 3.958107 4.620607 5.006251 15 H 1.083477 2.123944 3.899590 3.655682 3.110940 16 H 3.821125 4.632640 4.090181 3.480753 2.127289 6 7 8 9 10 6 C 0.000000 7 H 3.957892 0.000000 8 H 3.898933 3.100551 0.000000 9 H 4.090185 5.530765 3.062192 0.000000 10 H 3.405202 5.843946 3.628007 2.479575 0.000000 11 H 2.112121 5.309962 4.375076 4.289328 2.369748 12 H 1.081470 3.555727 3.688598 3.848525 3.859371 13 H 2.810551 4.278885 2.829131 1.804423 3.097995 14 H 4.823001 2.524066 1.807624 4.187969 5.307521 15 H 2.763185 1.807622 2.514154 4.730346 4.372751 16 H 1.080161 4.188894 4.730673 5.169353 4.289331 11 12 13 14 15 11 H 0.000000 12 H 3.098008 0.000000 13 H 3.859369 2.235320 0.000000 14 H 5.846071 4.275723 3.558551 0.000000 15 H 3.630978 2.826556 3.691547 3.100543 0.000000 16 H 2.479577 1.804433 3.848514 5.531014 3.063547 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): 4.1183597 1.9905022 1.4979578 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 133.1301408195 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000390 0.000000 -0.000051 Rot= 1.000000 0.000001 0.000228 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) = 0.714182237767E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=2.86D-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=8.43D-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=2.13D-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 -0.000251496 -0.000202894 -0.000004189 2 6 -0.000249716 0.000202431 -0.000003286 3 6 0.000104428 -0.000008966 -0.000028788 4 6 0.000154614 0.000007560 0.000035697 5 6 0.000157305 -0.000009118 0.000039734 6 6 0.000103003 0.000010755 -0.000030864 7 1 0.000222175 0.000139431 -0.000187630 8 1 -0.000261640 -0.000134516 0.000183719 9 1 0.000008232 -0.000000584 -0.000002094 10 1 0.000013613 -0.000001186 0.000011270 11 1 0.000013485 0.000001855 0.000013797 12 1 0.000008636 -0.000001286 -0.000012026 13 1 0.000008389 0.000000844 -0.000009663 14 1 0.000221469 -0.000137914 -0.000186877 15 1 -0.000260868 0.000132868 0.000182873 16 1 0.000008370 0.000000720 -0.000001674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261640 RMS 0.000123372 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 = 0.000000494 at pt 155 Maximum DWI gradient std dev = 0.626115762 at pt 136 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.23308 # OF POINTS ALONG THE PATH = 65 # 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 -2.283886 -0.664940 -0.424534 2 6 0 -2.284430 0.662426 -0.424051 3 6 0 0.852477 1.505783 0.628514 4 6 0 1.539165 0.734990 -0.218615 5 6 0 1.541019 -0.733343 -0.217686 6 6 0 0.853491 -1.504801 0.628157 7 1 0 -3.089735 -1.263763 -0.022150 8 1 0 -1.472754 1.256256 -0.827146 9 1 0 0.879667 2.585192 0.598142 10 1 0 2.167712 1.186017 -0.992882 11 1 0 2.173125 -1.183755 -0.989416 12 1 0 0.212410 -1.117549 1.408307 13 1 0 0.214947 1.117912 1.411245 14 1 0 -3.090770 1.260288 -0.021233 15 1 0 -1.471745 -1.257804 -0.828096 16 1 0 0.883420 -2.584175 0.599169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327366 0.000000 3 C 3.956984 3.414576 0.000000 4 C 4.076509 3.829798 1.335398 0.000000 5 C 3.831105 4.077355 2.490749 1.468335 0.000000 6 C 3.414185 3.956079 3.010585 2.490750 1.335400 7 H 1.081617 2.126087 4.861563 5.045823 4.665132 8 H 2.123917 1.083484 2.754616 3.116678 3.662345 9 H 4.649439 3.841018 1.080178 2.127269 3.480752 10 H 4.854460 4.518770 2.112112 1.094525 2.162780 11 H 4.522523 4.857759 3.405206 2.162782 1.094530 12 H 3.129801 3.572122 2.810629 2.799831 2.134635 13 H 3.576704 3.134113 1.081461 2.134626 2.799827 14 H 2.126079 1.081612 4.003953 4.663818 5.046447 15 H 1.083478 2.123910 3.893731 3.661731 3.118398 16 H 3.842298 4.650018 4.090180 3.480751 2.127267 6 7 8 9 10 6 C 0.000000 7 H 4.003752 0.000000 8 H 3.892654 3.100506 0.000000 9 H 4.090187 5.563755 3.054734 0.000000 10 H 3.405209 5.880858 3.644914 2.479538 0.000000 11 H 2.112119 5.351607 4.390037 4.289328 2.369781 12 H 1.081472 3.601632 3.670419 3.848621 3.859447 13 H 2.810621 4.318324 2.806754 1.804411 3.098025 14 H 4.860516 2.524051 1.807619 4.231237 5.348014 15 H 2.754705 1.807616 2.514060 4.725665 4.386920 16 H 1.080177 4.232668 4.725974 5.169368 4.289333 11 12 13 14 15 11 H 0.000000 12 H 3.098041 0.000000 13 H 3.859444 2.235464 0.000000 14 H 5.883818 4.313779 3.605555 0.000000 15 H 3.649190 2.803132 3.674725 3.100493 0.000000 16 H 2.479540 1.804425 3.848606 5.564079 3.056655 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): 4.1260942 1.9633700 1.4815425 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 132.9559345976 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\xlt15_ircts1.chk" B after Tr= -0.000383 0.000000 -0.000048 Rot= 1.000000 0.000001 0.000208 -0.000001 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) = 0.713772483151E-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=1.38D-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=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-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 -0.000226849 -0.000188368 -0.000008524 2 6 -0.000223922 0.000187803 -0.000007193 3 6 0.000098463 -0.000005411 -0.000017167 4 6 0.000133885 0.000004414 0.000026848 5 6 0.000137767 -0.000006457 0.000032447 6 6 0.000096359 0.000007733 -0.000020013 7 1 0.000214805 0.000129615 -0.000163109 8 1 -0.000250270 -0.000125360 0.000159464 9 1 0.000007744 -0.000000383 -0.000001502 10 1 0.000011884 -0.000000606 0.000007304 11 1 0.000011881 0.000001442 0.000010656 12 1 0.000007907 -0.000000951 -0.000008808 13 1 0.000007762 0.000000410 -0.000005706 14 1 0.000213529 -0.000127395 -0.000161983 15 1 -0.000248898 0.000122965 0.000158217 16 1 0.000007953 0.000000547 -0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250270 RMS 0.000113219 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 = 0.000000429 at pt 173 Maximum DWI gradient std dev = 0.623479878 at pt 156 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 11.49426 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001460 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 -11.49426 2 -0.04144 -11.23308 3 -0.04140 -10.97194 4 -0.04135 -10.71085 5 -0.04129 -10.44981 6 -0.04123 -10.18876 7 -0.04116 -9.92767 8 -0.04109 -9.66652 9 -0.04102 -9.40532 10 -0.04094 -9.14409 11 -0.04086 -8.88288 12 -0.04078 -8.62171 13 -0.04069 -8.36058 14 -0.04060 -8.09947 15 -0.04049 -7.83833 16 -0.04037 -7.57716 17 -0.04024 -7.31594 18 -0.04008 -7.05470 19 -0.03989 -6.79343 20 -0.03967 -6.53214 21 -0.03941 -6.27084 22 -0.03910 -6.00954 23 -0.03874 -5.74823 24 -0.03832 -5.48693 25 -0.03782 -5.22562 26 -0.03725 -4.96432 27 -0.03657 -4.70301 28 -0.03578 -4.44171 29 -0.03487 -4.18040 30 -0.03382 -3.91909 31 -0.03261 -3.65777 32 -0.03123 -3.39645 33 -0.02966 -3.13513 34 -0.02788 -2.87381 35 -0.02590 -2.61249 36 -0.02369 -2.35117 37 -0.02125 -2.08985 38 -0.01858 -1.82854 39 -0.01570 -1.56725 40 -0.01264 -1.30598 41 -0.00946 -1.04474 42 -0.00628 -0.78352 43 -0.00332 -0.52233 44 -0.00099 -0.26116 45 0.00000 0.00000 46 -0.00131 0.26130 47 -0.00557 0.52257 48 -0.01249 0.78386 49 -0.02127 1.04514 50 -0.03114 1.30641 51 -0.04159 1.56768 52 -0.05222 1.82896 53 -0.06274 2.09025 54 -0.07290 2.35155 55 -0.08244 2.61285 56 -0.09110 2.87415 57 -0.09859 3.13543 58 -0.10461 3.39667 59 -0.10886 3.65762 60 -0.11120 3.91554 61 -0.11226 4.16592 62 -0.11300 4.42656 63 -0.11358 4.68785 64 -0.11401 4.94917 65 -0.11432 5.21051 66 -0.11452 5.47185 67 -0.11462 5.73322 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 67 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 -2.283886 -0.664940 -0.424534 2 6 0 -2.284430 0.662426 -0.424051 3 6 0 0.852477 1.505783 0.628514 4 6 0 1.539165 0.734990 -0.218615 5 6 0 1.541019 -0.733343 -0.217686 6 6 0 0.853491 -1.504801 0.628157 7 1 0 -3.089735 -1.263763 -0.022150 8 1 0 -1.472754 1.256256 -0.827146 9 1 0 0.879667 2.585192 0.598142 10 1 0 2.167712 1.186017 -0.992882 11 1 0 2.173125 -1.183755 -0.989416 12 1 0 0.212410 -1.117549 1.408307 13 1 0 0.214947 1.117912 1.411245 14 1 0 -3.090770 1.260288 -0.021233 15 1 0 -1.471745 -1.257804 -0.828096 16 1 0 0.883420 -2.584175 0.599169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327366 0.000000 3 C 3.956984 3.414576 0.000000 4 C 4.076509 3.829798 1.335398 0.000000 5 C 3.831105 4.077355 2.490749 1.468335 0.000000 6 C 3.414185 3.956079 3.010585 2.490750 1.335400 7 H 1.081617 2.126087 4.861563 5.045823 4.665132 8 H 2.123917 1.083484 2.754616 3.116678 3.662345 9 H 4.649439 3.841018 1.080178 2.127269 3.480752 10 H 4.854460 4.518770 2.112112 1.094525 2.162780 11 H 4.522523 4.857759 3.405206 2.162782 1.094530 12 H 3.129801 3.572122 2.810629 2.799831 2.134635 13 H 3.576704 3.134113 1.081461 2.134626 2.799827 14 H 2.126079 1.081612 4.003953 4.663818 5.046447 15 H 1.083478 2.123910 3.893731 3.661731 3.118398 16 H 3.842298 4.650018 4.090180 3.480751 2.127267 6 7 8 9 10 6 C 0.000000 7 H 4.003752 0.000000 8 H 3.892654 3.100506 0.000000 9 H 4.090187 5.563755 3.054734 0.000000 10 H 3.405209 5.880858 3.644914 2.479538 0.000000 11 H 2.112119 5.351607 4.390037 4.289328 2.369781 12 H 1.081472 3.601632 3.670419 3.848621 3.859447 13 H 2.810621 4.318324 2.806754 1.804411 3.098025 14 H 4.860516 2.524051 1.807619 4.231237 5.348014 15 H 2.754705 1.807616 2.514060 4.725665 4.386920 16 H 1.080177 4.232668 4.725974 5.169368 4.289333 11 12 13 14 15 11 H 0.000000 12 H 3.098041 0.000000 13 H 3.859444 2.235464 0.000000 14 H 5.883818 4.313779 3.605555 0.000000 15 H 3.649190 2.803132 3.674725 3.100493 0.000000 16 H 2.479540 1.804425 3.848606 5.564079 3.056655 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): 4.1260942 1.9633700 1.4815425 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03529 -0.98159 -0.94045 -0.80941 -0.75193 Alpha occ. eigenvalues -- -0.67605 -0.62067 -0.58435 -0.55036 -0.52653 Alpha occ. eigenvalues -- -0.52075 -0.45565 -0.43937 -0.43823 -0.43670 Alpha occ. eigenvalues -- -0.38746 -0.35090 Alpha virt. eigenvalues -- 0.01105 0.04683 0.07398 0.16151 0.19007 Alpha virt. eigenvalues -- 0.20554 0.21365 0.21529 0.21587 0.21614 Alpha virt. eigenvalues -- 0.23048 0.23258 0.23403 0.23624 0.24350 Alpha virt. eigenvalues -- 0.24359 0.24552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.288660 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.324407 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114567 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.114567 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.324422 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859890 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851771 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852586 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862939 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862938 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845144 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.845164 0.000000 0.000000 0.000000 14 H 0.000000 0.859894 0.000000 0.000000 15 H 0.000000 0.000000 0.851770 0.000000 16 H 0.000000 0.000000 0.000000 0.852585 Mulliken charges: 1 1 C -0.288697 2 C -0.288660 3 C -0.324407 4 C -0.114567 5 C -0.114567 6 C -0.324422 7 H 0.140110 8 H 0.148229 9 H 0.147414 10 H 0.137061 11 H 0.137062 12 H 0.154856 13 H 0.154836 14 H 0.140106 15 H 0.148230 16 H 0.147415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000357 2 C -0.000325 3 C -0.022157 4 C 0.022495 5 C 0.022495 6 C -0.022151 APT charges: 1 1 C -0.288697 2 C -0.288660 3 C -0.324407 4 C -0.114567 5 C -0.114567 6 C -0.324422 7 H 0.140110 8 H 0.148229 9 H 0.147414 10 H 0.137061 11 H 0.137062 12 H 0.154856 13 H 0.154836 14 H 0.140106 15 H 0.148230 16 H 0.147415 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000357 2 C -0.000325 3 C -0.022157 4 C 0.022495 5 C 0.022495 6 C -0.022151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0864 Y= 0.0001 Z= -0.0383 Tot= 0.0945 N-N= 1.329559345976D+02 E-N=-2.239632765387D+02 KE=-2.079448540656D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.024 -0.011 52.735 -15.607 0.001 24.008 This type of calculation cannot be archived. NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 3 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 10:14:20 2018.