Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8052. 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 12-Dec-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37965 -1.41025 0.50972 H 0.06413 -1.04026 1.48028 H 0.26599 -2.48067 0.40088 C 1.26023 -0.70554 -0.28509 H 1.84641 -1.22283 -1.04415 C 1.26022 0.70557 -0.28508 H 1.84638 1.22288 -1.04415 C 0.37962 1.41026 0.50972 H 0.0641 1.04026 1.48028 H 0.26592 2.48067 0.40089 C -1.45646 -0.69089 -0.25402 H -1.98398 -1.24698 0.51079 H -1.2928 -1.24317 -1.17152 C -1.45648 0.69086 -0.25402 H -1.29283 1.24314 -1.17153 H -1.98401 1.24694 0.51079 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379654 -1.410252 0.509720 2 1 0 0.064129 -1.040261 1.480280 3 1 0 0.265985 -2.480666 0.400880 4 6 0 1.260233 -0.705539 -0.285085 5 1 0 1.846412 -1.222829 -1.044153 6 6 0 1.260215 0.705568 -0.285083 7 1 0 1.846383 1.222876 -1.044149 8 6 0 0.379618 1.410258 0.509722 9 1 0 0.064100 1.040256 1.480281 10 1 0 0.265923 2.480670 0.400886 11 6 0 -1.456462 -0.690894 -0.254016 12 1 0 -1.983984 -1.246983 0.510794 13 1 0 -1.292802 -1.243169 -1.171519 14 6 0 -1.456476 0.690863 -0.254019 15 1 0 -1.292826 1.243136 -1.171525 16 1 0 -1.984012 1.246944 0.510787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081921 1.811247 0.000000 4 C 1.379766 2.158522 2.147127 0.000000 5 H 2.145001 3.095582 2.483551 1.089669 0.000000 6 C 2.425653 2.755911 3.407510 1.411107 2.153724 7 H 3.391042 3.830269 4.278083 2.153726 2.445705 8 C 2.820510 2.654536 3.894104 2.425654 3.391041 9 H 2.654534 2.080517 3.688191 2.755912 3.830269 10 H 3.894105 3.688193 4.961336 3.407512 4.278082 11 C 2.114732 2.332817 2.568851 2.716912 3.437477 12 H 2.369270 2.275391 2.568349 3.384011 4.134051 13 H 2.377307 2.985711 2.536465 2.755503 3.141863 14 C 2.892984 2.883890 3.668019 3.054736 3.898153 15 H 3.558685 3.753305 4.332326 3.331849 3.993998 16 H 3.556348 3.219644 4.355415 3.869202 4.815575 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379766 2.145000 0.000000 9 H 2.158522 3.095582 1.085559 0.000000 10 H 2.147128 2.483551 1.081921 1.811248 0.000000 11 C 3.054735 3.898155 2.892979 2.883882 3.668014 12 H 3.869199 4.815575 3.556339 3.219630 4.355406 13 H 3.331852 3.994006 3.558684 3.753299 4.332327 14 C 2.716908 3.437473 2.114727 2.332814 2.568846 15 H 2.755499 3.141857 2.377307 2.985713 2.536467 16 H 3.384007 4.134045 2.369266 2.275390 2.568339 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083330 1.818770 0.000000 14 C 1.381757 2.149058 2.146876 0.000000 15 H 2.146875 3.083600 2.486305 1.083330 0.000000 16 H 2.149058 2.493927 3.083600 1.082797 1.818771 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): 4.3991512 3.8661947 2.4556563 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 144.0470007256 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) = 0.112860179684 A.U. after 16 cycles NFock= 15 Conv=0.19D-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=5.59D-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=3.66D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 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 4.268441 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850794 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153904 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153905 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268441 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865341 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856143 0.000000 0.000000 0.000000 14 C 0.000000 4.280327 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.268441 2 H 0.149206 3 H 0.134659 4 C -0.153904 5 H 0.137503 6 C -0.153905 7 H 0.137503 8 C -0.268441 9 H 0.149206 10 H 0.134659 11 C -0.280328 12 H 0.137448 13 H 0.143857 14 C -0.280327 15 H 0.143857 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015424 4 C -0.016401 6 C -0.016402 8 C 0.015424 11 C 0.000977 14 C 0.000978 APT charges: 1 1 C -0.268441 2 H 0.149206 3 H 0.134659 4 C -0.153904 5 H 0.137503 6 C -0.153905 7 H 0.137503 8 C -0.268441 9 H 0.149206 10 H 0.134659 11 C -0.280328 12 H 0.137448 13 H 0.143857 14 C -0.280327 15 H 0.143857 16 H 0.137449 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015424 4 C -0.016401 6 C -0.016402 8 C 0.015424 11 C 0.000977 14 C 0.000978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440470007256D+02 E-N=-2.461439882000D+02 KE=-2.102706696109D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 0.000 60.150 -7.643 0.000 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 0.000000132 0.000000355 -0.000000333 2 1 -0.000000005 0.000000005 0.000000057 3 1 -0.000000067 -0.000000250 0.000000040 4 6 -0.000000315 0.000000354 0.000000213 5 1 0.000000036 -0.000000075 0.000000005 6 6 0.000000494 0.000000082 -0.000000411 7 1 -0.000000261 -0.000000295 0.000000333 8 6 -0.000000329 -0.000000300 0.000000229 9 1 0.000000194 0.000000158 -0.000000138 10 1 0.000000098 0.000000083 0.000000009 11 6 0.000000197 -0.000000502 0.000000142 12 1 -0.000000108 0.000000003 0.000000067 13 1 -0.000000011 0.000000007 -0.000000202 14 6 0.000000219 0.000000169 0.000000113 15 1 -0.000000066 0.000000108 -0.000000216 16 1 -0.000000210 0.000000097 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000502 RMS 0.000000215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335786 -1.405391 0.509449 2 1 0 0.050864 -1.044159 1.493529 3 1 0 0.234204 -2.477479 0.401686 4 6 0 1.235279 -0.699695 -0.283078 5 1 0 1.825067 -1.225481 -1.033213 6 6 0 1.235261 0.699724 -0.283076 7 1 0 1.825038 1.225527 -1.033209 8 6 0 0.335750 1.405396 0.509451 9 1 0 0.050835 1.044154 1.493530 10 1 0 0.234142 2.477483 0.401692 11 6 0 -1.466874 -0.698196 -0.243267 12 1 0 -2.020812 -1.244312 0.510692 13 1 0 -1.329421 -1.240507 -1.171515 14 6 0 -1.466888 0.698165 -0.243270 15 1 0 -1.329445 1.240473 -1.171521 16 1 0 -2.020841 1.244272 0.510685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086316 0.000000 3 H 1.082269 1.811117 0.000000 4 C 1.391112 2.162828 2.152108 0.000000 5 H 2.151774 3.092750 2.481387 1.089497 0.000000 6 C 2.422531 2.756855 3.400828 1.399419 2.148718 7 H 3.394023 3.831915 4.278076 2.148719 2.451008 8 C 2.810786 2.655163 3.885697 2.422532 3.394022 9 H 2.655161 2.088313 3.691565 2.756856 3.831915 10 H 3.885698 3.691566 4.954962 3.400830 4.278076 11 C 2.077567 2.332313 2.544696 2.702446 3.426210 12 H 2.362097 2.301711 2.572486 3.395410 4.144248 13 H 2.371864 3.007691 2.539682 2.767577 3.157554 14 C 2.870742 2.890629 3.659835 3.042582 3.893763 15 H 3.549542 3.771908 4.329335 3.336374 4.006370 16 H 3.546040 3.239577 4.352992 3.874453 4.824345 6 7 8 9 10 6 C 0.000000 7 H 1.089498 0.000000 8 C 1.391112 2.151774 0.000000 9 H 2.162828 3.092751 1.086317 0.000000 10 H 2.152109 2.481388 1.082269 1.811117 0.000000 11 C 3.042581 3.893764 2.870737 2.890621 3.659831 12 H 3.874449 4.824345 3.546031 3.239563 4.352982 13 H 3.336377 4.006378 3.549541 3.771903 4.329337 14 C 2.702443 3.426206 2.077562 2.332309 2.544691 15 H 2.767573 3.157549 2.371864 3.007692 2.539684 16 H 3.395407 4.144242 2.362092 2.301711 2.572476 11 12 13 14 15 11 C 0.000000 12 H 1.083303 0.000000 13 H 1.083807 1.818752 0.000000 14 C 1.396361 2.156040 2.153830 0.000000 15 H 2.153829 3.079284 2.480980 1.083808 0.000000 16 H 2.156039 2.488584 3.079283 1.083303 1.818753 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): 4.4149538 3.9046540 2.4736740 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 144.1644613534 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.050549 -0.000001 0.008200 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) = 0.111550663729 A.U. after 15 cycles NFock= 14 Conv=0.20D-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=6.07D-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=2.26D-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 -0.015815193 0.003669843 -0.003216305 2 1 0.001149383 -0.000423736 0.000478150 3 1 -0.000256889 0.000204085 -0.000173379 4 6 0.002135820 0.005696122 -0.002610398 5 1 0.000441899 -0.000181364 0.000568211 6 6 0.002136770 -0.005695624 -0.002611034 7 1 0.000441593 0.000181002 0.000568536 8 6 -0.015815600 -0.003670147 -0.003215817 9 1 0.001149564 0.000423922 0.000477956 10 1 -0.000256709 -0.000204255 -0.000173406 11 6 0.014001399 -0.008159445 0.005659749 12 1 -0.000798646 0.000323691 -0.000482825 13 1 -0.000857938 0.000320914 -0.000223196 14 6 0.014001276 0.008159424 0.005659771 15 1 -0.000857974 -0.000320815 -0.000223204 16 1 -0.000798754 -0.000323619 -0.000482810 ------------------------------------------------------------------- Cartesian Forces: Max 0.015815600 RMS 0.005069068 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 = 0.000020156 at pt 45 Maximum DWI gradient std dev = 0.028290458 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # 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 0.318501 -1.401375 0.505652 2 1 0 0.065638 -1.049225 1.502118 3 1 0 0.231306 -2.475233 0.399530 4 6 0 1.237558 -0.693526 -0.285879 5 1 0 1.831457 -1.228266 -1.025872 6 6 0 1.237541 0.693555 -0.285877 7 1 0 1.831427 1.228312 -1.025868 8 6 0 0.318465 1.401380 0.505654 9 1 0 0.065610 1.049220 1.502119 10 1 0 0.231246 2.475236 0.399536 11 6 0 -1.451446 -0.706864 -0.236999 12 1 0 -2.032690 -1.240983 0.505291 13 1 0 -1.340828 -1.237191 -1.175969 14 6 0 -1.451461 0.706833 -0.237002 15 1 0 -1.340853 1.237157 -1.175974 16 1 0 -2.032719 1.240943 0.505283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086689 0.000000 3 H 1.082606 1.810151 0.000000 4 C 1.404364 2.167222 2.157964 0.000000 5 H 2.159762 3.088836 2.479351 1.089152 0.000000 6 C 2.420720 2.758181 3.394630 1.387081 2.143298 7 H 3.398493 3.833523 4.278831 2.143298 2.456578 8 C 2.802755 2.657503 3.879045 2.420721 3.398494 9 H 2.657503 2.098445 3.696611 2.758182 3.833524 10 H 3.879045 3.696612 4.950470 3.394630 4.278831 11 C 2.041223 2.333085 2.522688 2.689482 3.416378 12 H 2.356655 2.330969 2.580743 3.408839 4.156471 13 H 2.368159 3.030780 2.546871 2.781350 3.175847 14 C 2.851112 2.899976 3.655465 3.032197 3.891590 15 H 3.541635 3.791825 4.328480 3.341857 4.020496 16 H 3.536959 3.262154 4.352811 3.881085 4.834593 6 7 8 9 10 6 C 0.000000 7 H 1.089152 0.000000 8 C 1.404364 2.159762 0.000000 9 H 2.167222 3.088836 1.086690 0.000000 10 H 2.157964 2.479351 1.082606 1.810151 0.000000 11 C 3.032196 3.891591 2.851107 2.899970 3.655460 12 H 3.881082 4.834591 3.536949 3.262141 4.352801 13 H 3.341860 4.020502 3.541633 3.791820 4.328481 14 C 2.689479 3.416373 2.041218 2.333083 2.522684 15 H 2.781347 3.175842 2.368159 3.030782 2.546873 16 H 3.408837 4.156466 2.356651 2.330970 2.580736 11 12 13 14 15 11 C 0.000000 12 H 1.083569 0.000000 13 H 1.084042 1.818054 0.000000 14 C 1.413696 2.163981 2.161741 0.000000 15 H 2.161741 3.073511 2.474348 1.084042 0.000000 16 H 2.163981 2.481926 3.073510 1.083569 1.818054 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): 4.4259479 3.9383967 2.4887125 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 144.2407335182 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.000204 0.000000 0.000165 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) = 0.107294016847 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 -0.032909838 0.007856536 -0.007426959 2 1 0.002352818 -0.000870435 0.001118261 3 1 -0.000491021 0.000406973 -0.000360104 4 6 0.004035079 0.010450660 -0.005167193 5 1 0.001042742 -0.000452776 0.001254133 6 6 0.004035502 -0.010450461 -0.005167297 7 1 0.001042724 0.000452782 0.001254110 8 6 -0.032909710 -0.007857298 -0.007427035 9 1 0.002352835 0.000870516 0.001118263 10 1 -0.000490962 -0.000406983 -0.000360112 11 6 0.029490607 -0.016264615 0.012084021 12 1 -0.001759859 0.000645885 -0.000960199 13 1 -0.001760670 0.000637206 -0.000541943 14 6 0.029490279 0.016265194 0.012084192 15 1 -0.001760643 -0.000637228 -0.000541912 16 1 -0.001759884 -0.000645955 -0.000960227 ------------------------------------------------------------------- Cartesian Forces: Max 0.032909838 RMS 0.010511072 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 = 0.000013475 at pt 17 Maximum DWI gradient std dev = 0.010498712 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # 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 0.301124 -1.397280 0.501623 2 1 0 0.080134 -1.054542 1.509648 3 1 0 0.228273 -2.472890 0.397297 4 6 0 1.239660 -0.688170 -0.288606 5 1 0 1.838395 -1.231330 -1.017845 6 6 0 1.239642 0.688199 -0.288604 7 1 0 1.838365 1.231376 -1.017841 8 6 0 0.301088 1.397285 0.501625 9 1 0 0.080106 1.054539 1.509650 10 1 0 0.228213 2.472893 0.397303 11 6 0 -1.435845 -0.715385 -0.230568 12 1 0 -2.044087 -1.237106 0.499637 13 1 0 -1.351704 -1.233340 -1.179774 14 6 0 -1.435860 0.715354 -0.230571 15 1 0 -1.351728 1.233306 -1.179779 16 1 0 -2.044116 1.237066 0.499629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087391 0.000000 3 H 1.083110 1.808585 0.000000 4 C 1.417092 2.170817 2.163005 0.000000 5 H 2.167839 3.083984 2.477214 1.088714 0.000000 6 C 2.419608 2.759587 3.389072 1.376369 2.138899 7 H 3.403192 3.834710 4.279790 2.138899 2.462706 8 C 2.794565 2.660148 3.872265 2.419608 3.403193 9 H 2.660147 2.109081 3.701626 2.759587 3.834711 10 H 3.872265 3.701627 4.945783 3.389073 4.279790 11 C 2.004532 2.332718 2.500466 2.676273 3.406854 12 H 2.350675 2.359188 2.588678 3.421352 4.168507 13 H 2.363432 3.052068 2.553422 2.794021 3.194207 14 C 2.831333 2.908459 3.650816 3.021863 3.889747 15 H 3.532565 3.810184 4.326599 3.346872 4.034543 16 H 3.527029 3.283907 4.351780 3.887291 4.844543 6 7 8 9 10 6 C 0.000000 7 H 1.088714 0.000000 8 C 1.417092 2.167839 0.000000 9 H 2.170817 3.083984 1.087391 0.000000 10 H 2.163005 2.477214 1.083110 1.808585 0.000000 11 C 3.021862 3.889747 2.831328 2.908453 3.650812 12 H 3.887287 4.844541 3.527019 3.283894 4.351771 13 H 3.346875 4.034549 3.532564 3.810179 4.326600 14 C 2.676269 3.406850 2.004527 2.332716 2.500461 15 H 2.794018 3.194201 2.363431 3.052070 2.553424 16 H 3.421350 4.168502 2.350671 2.359190 2.588671 11 12 13 14 15 11 C 0.000000 12 H 1.084135 0.000000 13 H 1.084596 1.816543 0.000000 14 C 1.430739 2.171461 2.169211 0.000000 15 H 2.169211 3.066388 2.466646 1.084596 0.000000 16 H 2.171461 2.474172 3.066387 1.084136 1.816543 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): 4.4371933 3.9732423 2.5036056 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 144.3271446422 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.100372967566 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=4.45D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.19D-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=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.58D-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 -0.046274646 0.011423116 -0.011349315 2 1 0.003171689 -0.001234806 0.001419482 3 1 -0.000732657 0.000572535 -0.000532414 4 6 0.004977273 0.012409411 -0.006883037 5 1 0.001586699 -0.000714897 0.001897530 6 6 0.004977676 -0.012409202 -0.006883117 7 1 0.001586677 0.000714925 0.001897506 8 6 -0.046274379 -0.011424147 -0.011349478 9 1 0.003171675 0.001234897 0.001419480 10 1 -0.000732596 -0.000572548 -0.000532410 11 6 0.041958955 -0.021942394 0.017450885 12 1 -0.002370766 0.000977775 -0.001337637 13 1 -0.002316683 0.000964576 -0.000665473 14 6 0.041958493 0.021943232 0.017451098 15 1 -0.002316625 -0.000964609 -0.000665442 16 1 -0.002370787 -0.000977865 -0.001337656 ------------------------------------------------------------------- Cartesian Forces: Max 0.046274646 RMS 0.014733498 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 = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006501328 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78383 # 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 0.283653 -1.392908 0.497143 2 1 0 0.093892 -1.059963 1.515916 3 1 0 0.224753 -2.470326 0.394793 4 6 0 1.241405 -0.683822 -0.291131 5 1 0 1.845783 -1.234728 -1.009062 6 6 0 1.241388 0.683851 -0.291130 7 1 0 1.845754 1.234773 -1.009059 8 6 0 0.283617 1.392912 0.497144 9 1 0 0.093864 1.059960 1.515917 10 1 0 0.224693 2.470330 0.394799 11 6 0 -1.419891 -0.723455 -0.223886 12 1 0 -2.054526 -1.232692 0.493908 13 1 0 -1.361623 -1.228965 -1.182723 14 6 0 -1.419905 0.723425 -0.223889 15 1 0 -1.361647 1.228931 -1.182728 16 1 0 -2.054555 1.232651 0.493900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088467 0.000000 3 H 1.083871 1.806423 0.000000 4 C 1.428799 2.173404 2.166950 0.000000 5 H 2.175759 3.078178 2.474925 1.088208 0.000000 6 C 2.418999 2.760987 3.384209 1.367673 2.135806 7 H 3.407860 3.835405 4.280912 2.135806 2.469501 8 C 2.785820 2.662797 3.865042 2.419000 3.407860 9 H 2.662796 2.119924 3.706342 2.760987 3.835405 10 H 3.865043 3.706343 4.940656 3.384210 4.280912 11 C 1.967260 2.330598 2.477736 2.662440 3.397430 12 H 2.343664 2.385379 2.595510 3.432303 4.179873 13 H 2.357066 3.070787 2.558540 2.804973 3.212110 14 C 2.810847 2.915300 3.645232 3.011218 3.887876 15 H 3.521792 3.826266 4.323164 3.351037 4.048134 16 H 3.515791 3.304001 4.349381 3.892621 4.853812 6 7 8 9 10 6 C 0.000000 7 H 1.088208 0.000000 8 C 1.428799 2.175759 0.000000 9 H 2.173404 3.078178 1.088467 0.000000 10 H 2.166950 2.474925 1.083871 1.806423 0.000000 11 C 3.011218 3.887877 2.810842 2.915294 3.645228 12 H 3.892617 4.853810 3.515782 3.303988 4.349371 13 H 3.351040 4.048139 3.521791 3.826261 4.323165 14 C 2.662437 3.397425 1.967255 2.330596 2.477732 15 H 2.804969 3.212104 2.357065 3.070789 2.558542 16 H 3.432301 4.179868 2.343660 2.385381 2.595504 11 12 13 14 15 11 C 0.000000 12 H 1.085040 0.000000 13 H 1.085496 1.814171 0.000000 14 C 1.446880 2.178157 2.175910 0.000000 15 H 2.175909 3.057904 2.457896 1.085497 0.000000 16 H 2.178157 2.465343 3.057903 1.085041 1.814171 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): 4.4498643 4.0105117 2.5189641 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 144.4347977229 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915980516088E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=9.08D-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 -0.054810697 0.014242415 -0.014767187 2 1 0.003503199 -0.001457325 0.001368368 3 1 -0.001003867 0.000720809 -0.000701418 4 6 0.004802833 0.011843667 -0.007527673 5 1 0.001976788 -0.000927116 0.002428082 6 6 0.004803196 -0.011843466 -0.007527752 7 1 0.001976758 0.000927152 0.002428062 8 6 -0.054810308 -0.014243597 -0.014767381 9 1 0.003503166 0.001457417 0.001368363 10 1 -0.001003802 -0.000720824 -0.000701411 11 6 0.050510622 -0.024471301 0.021337581 12 1 -0.002528195 0.001270547 -0.001560465 13 1 -0.002450814 0.001252876 -0.000577270 14 6 0.050510062 0.024472303 0.021337817 15 1 -0.002450736 -0.001252910 -0.000577233 16 1 -0.002528206 -0.001270648 -0.001560484 ------------------------------------------------------------------- Cartesian Forces: Max 0.054810697 RMS 0.017437860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018824 at pt 45 Maximum DWI gradient std dev = 0.004529980 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04509 # 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 0.266141 -1.388251 0.492187 2 1 0 0.106606 -1.065372 1.520801 3 1 0 0.220600 -2.467524 0.391952 4 6 0 1.242763 -0.680402 -0.293434 5 1 0 1.853491 -1.238425 -0.999535 6 6 0 1.242746 0.680431 -0.293432 7 1 0 1.853461 1.238471 -0.999531 8 6 0 0.266105 1.388254 0.492189 9 1 0 0.106578 1.065369 1.520803 10 1 0 0.220540 2.467527 0.391958 11 6 0 -1.403603 -0.730998 -0.216957 12 1 0 -2.063693 -1.227793 0.488252 13 1 0 -1.370311 -1.224114 -1.184722 14 6 0 -1.403618 0.730968 -0.216960 15 1 0 -1.370334 1.224080 -1.184727 16 1 0 -2.063722 1.227752 0.488244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089839 0.000000 3 H 1.084873 1.803698 0.000000 4 C 1.439458 2.174972 2.169879 0.000000 5 H 2.183429 3.071424 2.472499 1.087638 0.000000 6 C 2.418760 2.762261 3.379963 1.360833 2.133916 7 H 3.412400 3.835527 4.282155 2.133916 2.476895 8 C 2.776505 2.665289 3.857349 2.418761 3.412400 9 H 2.665288 2.130740 3.710611 2.762261 3.835527 10 H 3.857350 3.710612 4.935050 3.379964 4.282155 11 C 1.929485 2.326444 2.454451 2.647954 3.388004 12 H 2.335356 2.408887 2.600807 3.441412 4.190221 13 H 2.348817 3.086477 2.561829 2.813924 3.229148 14 C 2.789637 2.920176 3.638572 3.000191 3.885832 15 H 3.509183 3.839639 4.317977 3.354062 4.060945 16 H 3.503105 3.321884 4.345395 3.896782 4.862105 6 7 8 9 10 6 C 0.000000 7 H 1.087638 0.000000 8 C 1.439459 2.183429 0.000000 9 H 2.174972 3.071424 1.089839 0.000000 10 H 2.169879 2.472499 1.084874 1.803697 0.000000 11 C 3.000191 3.885833 2.789632 2.920170 3.638568 12 H 3.896779 4.862103 3.503096 3.321871 4.345386 13 H 3.354065 4.060951 3.509182 3.839635 4.317978 14 C 2.647951 3.388000 1.929480 2.326443 2.454447 15 H 2.813920 3.229142 2.348816 3.086478 2.561831 16 H 3.441410 4.190216 2.335353 2.408889 2.600801 11 12 13 14 15 11 C 0.000000 12 H 1.086206 0.000000 13 H 1.086664 1.810975 0.000000 14 C 1.461966 2.183980 2.181746 0.000000 15 H 2.181746 3.048161 2.448194 1.086665 0.000000 16 H 2.183980 2.455545 3.048160 1.086206 1.810975 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): 4.4643244 4.0505133 2.5349452 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 144.5674118431 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.817203194537E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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=5.86D-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 -0.059521220 0.016335565 -0.017609106 2 1 0.003464021 -0.001556306 0.001104592 3 1 -0.001284206 0.000845142 -0.000863574 4 6 0.003916169 0.010027263 -0.007431808 5 1 0.002220799 -0.001085043 0.002845009 6 6 0.003916477 -0.010027087 -0.007431888 7 1 0.002220762 0.001085084 0.002844992 8 6 -0.059520709 -0.016336810 -0.017609300 9 1 0.003463976 0.001556393 0.001104584 10 1 -0.001284139 -0.000845159 -0.000863567 11 6 0.055838776 -0.024720243 0.023960026 12 1 -0.002357603 0.001498250 -0.001639485 13 1 -0.002276868 0.001478001 -0.000365639 14 6 0.055838151 0.024721332 0.023960269 15 1 -0.002276780 -0.001478029 -0.000365599 16 1 -0.002357605 -0.001498353 -0.001639505 ------------------------------------------------------------------- Cartesian Forces: Max 0.059521220 RMS 0.018979047 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 = 0.000014002 at pt 45 Maximum DWI gradient std dev = 0.003303783 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30635 # 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 0.248641 -1.383337 0.486767 2 1 0 0.118061 -1.070678 1.524282 3 1 0 0.215731 -2.464488 0.388726 4 6 0 1.243730 -0.677773 -0.295514 5 1 0 1.861412 -1.242379 -0.989264 6 6 0 1.243713 0.677802 -0.295513 7 1 0 1.861382 1.242425 -0.989260 8 6 0 0.248606 1.383340 0.486768 9 1 0 0.118033 1.070675 1.524284 10 1 0 0.215672 2.464491 0.388732 11 6 0 -1.387032 -0.737983 -0.209797 12 1 0 -2.071391 -1.222482 0.482814 13 1 0 -1.377579 -1.218851 -1.185756 14 6 0 -1.387047 0.737953 -0.209799 15 1 0 -1.377602 1.218817 -1.185761 16 1 0 -2.071420 1.222440 0.482806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091442 0.000000 3 H 1.086086 1.800482 0.000000 4 C 1.449133 2.175584 2.171939 0.000000 5 H 2.190791 3.063767 2.469954 1.087014 0.000000 6 C 2.418765 2.763318 3.376228 1.355575 2.133059 7 H 3.416755 3.835037 4.283482 2.133059 2.484805 8 C 2.766678 2.667524 3.849218 2.418766 3.416756 9 H 2.667523 2.141353 3.714352 2.763318 3.835037 10 H 3.849218 3.714353 4.928979 3.376229 4.283482 11 C 1.891325 2.320135 2.430617 2.632847 3.378517 12 H 2.325605 2.429280 2.604296 3.448555 4.199327 13 H 2.338585 3.098904 2.563054 2.820737 3.245031 14 C 2.767771 2.922933 3.630807 2.988749 3.883525 15 H 3.494742 3.850082 4.310970 3.355738 4.072752 16 H 3.488951 3.337198 4.339741 3.899591 4.869239 6 7 8 9 10 6 C 0.000000 7 H 1.087014 0.000000 8 C 1.449133 2.190791 0.000000 9 H 2.175583 3.063767 1.091443 0.000000 10 H 2.171939 2.469953 1.086086 1.800481 0.000000 11 C 2.988748 3.883526 2.767766 2.922927 3.630804 12 H 3.899588 4.869237 3.488941 3.337185 4.339732 13 H 3.355741 4.072758 3.494741 3.850078 4.310971 14 C 2.632844 3.378512 1.891320 2.320133 2.430613 15 H 2.820733 3.245025 2.338584 3.098905 2.563055 16 H 3.448553 4.199322 2.325602 2.429282 2.604290 11 12 13 14 15 11 C 0.000000 12 H 1.087564 0.000000 13 H 1.088035 1.807073 0.000000 14 C 1.475936 2.188914 2.186701 0.000000 15 H 2.186701 3.037338 2.437668 1.088035 0.000000 16 H 2.188914 2.444922 3.037337 1.087564 1.807073 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): 4.4807540 4.0933449 2.5516151 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 144.7267123704 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.712758796002E-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=1.52D-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 -0.061473910 0.017716463 -0.019821955 2 1 0.003188665 -0.001566557 0.000746932 3 1 -0.001547984 0.000936989 -0.001012531 4 6 0.002711815 0.007926591 -0.006936471 5 1 0.002348891 -0.001192327 0.003165406 6 6 0.002712064 -0.007926448 -0.006936551 7 1 0.002348852 0.001192372 0.003165389 8 6 -0.061473277 -0.017717703 -0.019822129 9 1 0.003188614 0.001566634 0.000746924 10 1 -0.001547915 -0.000937010 -0.001012525 11 6 0.058688028 -0.023612921 0.025572102 12 1 -0.001995544 0.001655392 -0.001605109 13 1 -0.001920102 0.001636647 -0.000108366 14 6 0.058687351 0.023614034 0.025572336 15 1 -0.001920008 -0.001636666 -0.000108327 16 1 -0.001995540 -0.001655491 -0.001605126 ------------------------------------------------------------------- Cartesian Forces: Max 0.061473910 RMS 0.019695604 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 = 0.002475690 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56762 # 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 0.231202 -1.378214 0.480906 2 1 0 0.128141 -1.075830 1.526414 3 1 0 0.210118 -2.461251 0.385084 4 6 0 1.244321 -0.675778 -0.297384 5 1 0 1.869471 -1.246552 -0.978238 6 6 0 1.244304 0.675807 -0.297383 7 1 0 1.869441 1.246598 -0.978235 8 6 0 0.231167 1.378217 0.480908 9 1 0 0.128113 1.075828 1.526415 10 1 0 0.210059 2.461254 0.385089 11 6 0 -1.370236 -0.744411 -0.202428 12 1 0 -2.077538 -1.216836 0.477719 13 1 0 -1.383343 -1.213239 -1.185875 14 6 0 -1.370251 0.744382 -0.202430 15 1 0 -1.383365 1.213205 -1.185879 16 1 0 -2.077567 1.216794 0.477711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093226 0.000000 3 H 1.087472 1.796871 0.000000 4 C 1.457931 2.175348 2.173304 0.000000 5 H 2.197809 3.055267 2.467305 1.086350 0.000000 6 C 2.418907 2.764107 3.372897 1.351585 2.133041 7 H 3.420900 3.833935 4.284873 2.133041 2.493150 8 C 2.756430 2.669464 3.840721 2.418908 3.420900 9 H 2.669463 2.151658 3.717565 2.764107 3.833936 10 H 3.840721 3.717566 4.922505 3.372898 4.284873 11 C 1.852904 2.311680 2.406289 2.617181 3.368936 12 H 2.314375 2.446357 2.605863 3.453734 4.207086 13 H 2.326398 3.108050 2.562140 2.825402 3.259604 14 C 2.745362 2.923568 3.621992 2.976887 3.880914 15 H 3.478571 3.857572 4.302179 3.355952 4.083437 16 H 3.473397 3.349784 4.332447 3.900967 4.875138 6 7 8 9 10 6 C 0.000000 7 H 1.086350 0.000000 8 C 1.457931 2.197809 0.000000 9 H 2.175348 3.055267 1.093226 0.000000 10 H 2.173304 2.467304 1.087473 1.796871 0.000000 11 C 2.976887 3.880915 2.745357 2.923562 3.621988 12 H 3.900964 4.875136 3.473388 3.349771 4.332439 13 H 3.355956 4.083443 3.478569 3.857569 4.302180 14 C 2.617178 3.368931 1.852899 2.311678 2.406285 15 H 2.825397 3.259598 2.326397 3.108051 2.562142 16 H 3.453732 4.207082 2.314372 2.446359 2.605858 11 12 13 14 15 11 C 0.000000 12 H 1.089064 0.000000 13 H 1.089559 1.802627 0.000000 14 C 1.488793 2.192996 2.190802 0.000000 15 H 2.190801 3.025646 2.426443 1.089559 0.000000 16 H 2.192996 2.433629 3.025644 1.089064 1.802627 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): 4.4991906 4.1389626 2.5689735 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 144.9128694738 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.606443338258E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 -0.061359937 0.018401877 -0.021373375 2 1 0.002780141 -0.001519123 0.000371928 3 1 -0.001774208 0.000991201 -0.001143727 4 6 0.001435534 0.006012559 -0.006254578 5 1 0.002388344 -0.001254265 0.003404235 6 6 0.001435732 -0.006012449 -0.006254657 7 1 0.002388305 0.001254311 0.003404217 8 6 -0.061359191 -0.018403063 -0.021373513 9 1 0.002780089 0.001519190 0.000371920 10 1 -0.001774139 -0.000991224 -0.001143721 11 6 0.059549607 -0.021742969 0.026339110 12 1 -0.001543393 0.001745309 -0.001487493 13 1 -0.001476241 0.001733973 0.000143903 14 6 0.059548888 0.021744055 0.026339318 15 1 -0.001476149 -0.001733982 0.000143938 16 1 -0.001543383 -0.001745399 -0.001487506 ------------------------------------------------------------------- Cartesian Forces: Max 0.061359937 RMS 0.019788230 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= -0.0038872603 Current lowest Hessian eigenvalue = 0.0003124863 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 = 0.001967144 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82889 # 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 0.213865 -1.372937 0.474640 2 1 0 0.136813 -1.080818 1.527297 3 1 0 0.203765 -2.457858 0.380992 4 6 0 1.244557 -0.674271 -0.299064 5 1 0 1.877630 -1.250912 -0.966416 6 6 0 1.244540 0.674300 -0.299062 7 1 0 1.877599 1.250958 -0.966413 8 6 0 0.213829 1.372939 0.474641 9 1 0 0.136784 1.080816 1.527298 10 1 0 0.203706 2.457861 0.380998 11 6 0 -1.353271 -0.750303 -0.194873 12 1 0 -2.082139 -1.210921 0.473063 13 1 0 -1.387600 -1.207322 -1.185166 14 6 0 -1.353286 0.750274 -0.194876 15 1 0 -1.387622 1.207288 -1.185170 16 1 0 -2.082168 1.210878 0.473055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095152 0.000000 3 H 1.089003 1.792969 0.000000 4 C 1.465974 2.174390 2.174145 0.000000 5 H 2.204461 3.045978 2.464559 1.085659 0.000000 6 C 2.419109 2.764614 3.369882 1.348571 2.133683 7 H 3.424831 3.832246 4.286320 2.133683 2.501869 8 C 2.745876 2.671131 3.831956 2.419109 3.424832 9 H 2.671130 2.161634 3.720312 2.764614 3.832246 10 H 3.831956 3.720313 4.915720 3.369882 4.286320 11 C 1.814341 2.301187 2.381539 2.601028 3.359257 12 H 2.301713 2.460099 2.605511 3.457034 4.213487 13 H 2.312373 3.114048 2.559127 2.827997 3.272839 14 C 2.722542 2.922186 3.612221 2.964620 3.877994 15 H 3.460822 3.862229 4.291699 3.354671 4.092978 16 H 3.456569 3.359640 4.323609 3.900905 4.879804 6 7 8 9 10 6 C 0.000000 7 H 1.085659 0.000000 8 C 1.465974 2.204461 0.000000 9 H 2.174390 3.045978 1.095152 0.000000 10 H 2.174145 2.464559 1.089003 1.792969 0.000000 11 C 2.964620 3.877994 2.722537 2.922180 3.612218 12 H 3.900901 4.879802 3.456560 3.359627 4.323601 13 H 3.354675 4.092984 3.460821 3.862225 4.291700 14 C 2.601025 3.359252 1.814336 2.301185 2.381535 15 H 2.827993 3.272833 2.312372 3.114048 2.559129 16 H 3.457032 4.213482 2.301711 2.460101 2.605506 11 12 13 14 15 11 C 0.000000 12 H 1.090668 0.000000 13 H 1.091203 1.797810 0.000000 14 C 1.500577 2.196281 2.194090 0.000000 15 H 2.194090 3.013275 2.414610 1.091203 0.000000 16 H 2.196281 2.421799 3.013273 1.090668 1.797809 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): 4.5195712 4.1872441 2.5869748 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 145.1250634197 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.501207716398E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.059552775 0.018403950 -0.022236877 2 1 0.002310874 -0.001438241 0.000025267 3 1 -0.001947347 0.001004647 -0.001254169 4 6 0.000222244 0.004441248 -0.005498518 5 1 0.002359703 -0.001275851 0.003570229 6 6 0.000222407 -0.004441170 -0.005498596 7 1 0.002359665 0.001275895 0.003570211 8 6 -0.059551926 -0.018405042 -0.022236966 9 1 0.002310825 0.001438297 0.000025262 10 1 -0.001947277 -0.001004673 -0.001254163 11 6 0.058690596 -0.019433292 0.026345023 12 1 -0.001070423 0.001774245 -0.001312125 13 1 -0.001013039 0.001777457 0.000361166 14 6 0.058689837 0.019434312 0.026345192 15 1 -0.001012953 -0.001777457 0.000361197 16 1 -0.001070410 -0.001774326 -0.001312133 ------------------------------------------------------------------- Cartesian Forces: Max 0.059552775 RMS 0.019354191 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 = 0.001660567 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09016 # 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 0.196665 -1.367568 0.467997 2 1 0 0.144111 -1.085675 1.527055 3 1 0 0.196685 -2.454365 0.376403 4 6 0 1.244459 -0.673128 -0.300574 5 1 0 1.885889 -1.255444 -0.953713 6 6 0 1.244443 0.673157 -0.300573 7 1 0 1.885858 1.255490 -0.953710 8 6 0 0.196631 1.367570 0.467998 9 1 0 0.144082 1.085673 1.527056 10 1 0 0.196626 2.454368 0.376409 11 6 0 -1.336188 -0.755679 -0.187153 12 1 0 -2.085256 -1.204780 0.468917 13 1 0 -1.390409 -1.201117 -1.183733 14 6 0 -1.336203 0.755650 -0.187156 15 1 0 -1.390431 1.201083 -1.183737 16 1 0 -2.085285 1.204738 0.468909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097191 0.000000 3 H 1.090650 1.788875 0.000000 4 C 1.473371 2.172830 2.174612 0.000000 5 H 2.210726 3.035922 2.461714 1.084949 0.000000 6 C 2.419317 2.764858 3.367119 1.346284 2.134841 7 H 3.428565 3.830004 4.287836 2.134841 2.510934 8 C 2.735138 2.672597 3.823033 2.419318 3.428565 9 H 2.672595 2.171349 3.722719 2.764859 3.830005 10 H 3.823033 3.722721 4.908733 3.367119 4.287836 11 C 1.775744 2.288818 2.356444 2.584457 3.349501 12 H 2.287720 2.470611 2.603320 3.458579 4.218582 13 H 2.296676 3.117121 2.554119 2.828652 3.284812 14 C 2.699438 2.918960 3.601603 2.951963 3.874789 15 H 3.441667 3.864256 4.279635 3.351908 4.101427 16 H 3.438612 3.366878 4.313349 3.899446 4.883295 6 7 8 9 10 6 C 0.000000 7 H 1.084949 0.000000 8 C 1.473371 2.210726 0.000000 9 H 2.172830 3.035922 1.097192 0.000000 10 H 2.174612 2.461713 1.090650 1.788875 0.000000 11 C 2.951963 3.874789 2.699434 2.918953 3.601600 12 H 3.899443 4.883292 3.438603 3.366865 4.313341 13 H 3.351912 4.101433 3.441666 3.864252 4.279637 14 C 2.584454 3.349497 1.775740 2.288816 2.356441 15 H 2.828647 3.284805 2.296674 3.117122 2.554120 16 H 3.458578 4.218578 2.287718 2.470613 2.603315 11 12 13 14 15 11 C 0.000000 12 H 1.092347 0.000000 13 H 1.092944 1.792785 0.000000 14 C 1.511329 2.198817 2.196598 0.000000 15 H 2.196597 3.000371 2.402200 1.092944 0.000000 16 H 2.198817 2.409518 3.000369 1.092348 1.792784 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): 4.5417782 4.2380420 2.6055472 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 145.3619975702 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.399639077199E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=9.85D-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 -0.056214748 0.017719709 -0.022378337 2 1 0.001831061 -0.001342197 -0.000266486 3 1 -0.002055822 0.000975065 -0.001341765 4 6 -0.000853668 0.003217773 -0.004721496 5 1 0.002277422 -0.001260463 0.003666144 6 6 -0.000853528 -0.003217723 -0.004721573 7 1 0.002277387 0.001260504 0.003666124 8 6 -0.056213812 -0.017720672 -0.022378366 9 1 0.001831018 0.001342243 -0.000266487 10 1 -0.002055753 -0.000975091 -0.001341758 11 6 0.056216459 -0.016839129 0.025614777 12 1 -0.000623187 0.001748473 -0.001099427 13 1 -0.000577702 0.001773787 0.000526579 14 6 0.056215669 0.016840046 0.025614897 15 1 -0.000577624 -0.001773780 0.000526605 16 1 -0.000623172 -0.001748544 -0.001099431 ------------------------------------------------------------------- Cartesian Forces: Max 0.056216459 RMS 0.018426638 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488893 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35145 # 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 0.179640 -1.362177 0.460999 2 1 0 0.150115 -1.090484 1.525807 3 1 0 0.188877 -2.450835 0.371235 4 6 0 1.244042 -0.672251 -0.301936 5 1 0 1.894297 -1.260151 -0.939974 6 6 0 1.244025 0.672281 -0.301934 7 1 0 1.894267 1.260198 -0.939971 8 6 0 0.179606 1.362179 0.461000 9 1 0 0.150086 1.090482 1.525808 10 1 0 0.188818 2.450838 0.371241 11 6 0 -1.319033 -0.760550 -0.179281 12 1 0 -2.086980 -1.198429 0.465337 13 1 0 -1.391866 -1.194601 -1.181682 14 6 0 -1.319049 0.760522 -0.179283 15 1 0 -1.391888 1.194567 -1.181687 16 1 0 -2.087009 1.198386 0.465329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099320 0.000000 3 H 1.092392 1.784683 0.000000 4 C 1.480208 2.170769 2.174832 0.000000 5 H 2.216570 3.025068 2.458751 1.084228 0.000000 6 C 2.419503 2.764890 3.364572 1.344532 2.136408 7 H 3.432128 3.827248 4.289450 2.136408 2.520349 8 C 2.724355 2.673993 3.814082 2.419504 3.432129 9 H 2.673991 2.180967 3.724980 2.764890 3.827249 10 H 3.814082 3.724981 4.901673 3.364573 4.289450 11 C 1.737220 2.274769 2.331077 2.567526 3.339722 12 H 2.272531 2.478072 2.599403 3.458507 4.222472 13 H 2.279499 3.117538 2.547239 2.827510 3.295693 14 C 2.676169 2.914103 3.590226 2.938931 3.871351 15 H 3.421265 3.863904 4.266069 3.347700 4.108903 16 H 3.419678 3.371685 4.301782 3.896649 4.885701 6 7 8 9 10 6 C 0.000000 7 H 1.084228 0.000000 8 C 1.480208 2.216570 0.000000 9 H 2.170769 3.025068 1.099320 0.000000 10 H 2.174832 2.458751 1.092392 1.784682 0.000000 11 C 2.938931 3.871352 2.676164 2.914096 3.590223 12 H 3.896646 4.885699 3.419670 3.371673 4.301774 13 H 3.347705 4.108909 3.421265 3.863900 4.266071 14 C 2.567523 3.339718 1.737216 2.274767 2.331074 15 H 2.827505 3.295686 2.279497 3.117538 2.547240 16 H 3.458506 4.222468 2.272529 2.478074 2.599399 11 12 13 14 15 11 C 0.000000 12 H 1.094080 0.000000 13 H 1.094766 1.787699 0.000000 14 C 1.521072 2.200623 2.198320 0.000000 15 H 2.198320 2.987017 2.389168 1.094767 0.000000 16 H 2.200623 2.396815 2.987015 1.094080 1.787699 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): 4.5656690 4.2912165 2.6246027 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 145.6222205991 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.304256417139E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=7.84D-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 -0.051372833 0.016326174 -0.021749741 2 1 0.001375860 -0.001244753 -0.000488109 3 1 -0.002090103 0.000900233 -0.001404751 4 6 -0.001745183 0.002289483 -0.003943611 5 1 0.002151121 -0.001209111 0.003688970 6 6 -0.001745054 -0.002289456 -0.003943687 7 1 0.002151090 0.001209148 0.003688950 8 6 -0.051371834 -0.016326982 -0.021749707 9 1 0.001375825 0.001244789 -0.000488105 10 1 -0.002090037 -0.000900257 -0.001404744 11 6 0.052117808 -0.014020425 0.024131413 12 1 -0.000233506 0.001672430 -0.000865185 13 1 -0.000203365 0.001727090 0.000630996 14 6 0.052117002 0.014021208 0.024131480 15 1 -0.000203298 -0.001727080 0.000631017 16 1 -0.000233492 -0.001672493 -0.000865185 ------------------------------------------------------------------- Cartesian Forces: Max 0.052117808 RMS 0.016999082 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431156 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61274 # 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 0.162834 -1.356849 0.453649 2 1 0 0.154939 -1.095399 1.523660 3 1 0 0.180305 -2.447348 0.365336 4 6 0 1.243308 -0.671569 -0.303163 5 1 0 1.902972 -1.265059 -0.924927 6 6 0 1.243291 0.671598 -0.303161 7 1 0 1.902941 1.265105 -0.924924 8 6 0 0.162800 1.356850 0.453651 9 1 0 0.154910 1.095397 1.523661 10 1 0 0.180247 2.447351 0.365342 11 6 0 -1.301851 -0.764903 -0.171259 12 1 0 -2.087414 -1.191845 0.462377 13 1 0 -1.392088 -1.187703 -1.179113 14 6 0 -1.301867 0.764875 -0.171262 15 1 0 -1.392110 1.187669 -1.179117 16 1 0 -2.087443 1.191802 0.462370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101518 0.000000 3 H 1.094209 1.780484 0.000000 4 C 1.486539 2.168285 2.174916 0.000000 5 H 2.221931 3.013301 2.455640 1.083502 0.000000 6 C 2.419658 2.764790 3.362239 1.343167 2.138320 7 H 3.435561 3.824010 4.291219 2.138320 2.530164 8 C 2.713699 2.675538 3.805264 2.419659 3.435562 9 H 2.675536 2.190795 3.727385 2.764790 3.824010 10 H 3.805264 3.727387 4.894699 3.362240 4.291219 11 C 1.698885 2.259251 2.305503 2.550283 3.330024 12 H 2.256306 2.482694 2.593888 3.456942 4.225299 13 H 2.261041 3.115573 2.538592 2.824712 3.305755 14 C 2.652843 2.907862 3.578149 2.925523 3.867769 15 H 3.399757 3.861445 4.251020 3.342078 4.115586 16 H 3.399918 3.374300 4.288999 3.892569 4.887143 6 7 8 9 10 6 C 0.000000 7 H 1.083502 0.000000 8 C 1.486539 2.221931 0.000000 9 H 2.168285 3.013301 1.101518 0.000000 10 H 2.174915 2.455639 1.094209 1.780484 0.000000 11 C 2.925523 3.867769 2.652839 2.907856 3.578146 12 H 3.892566 4.887141 3.399909 3.374287 4.288991 13 H 3.342083 4.115592 3.399756 3.861442 4.251022 14 C 2.550280 3.330020 1.698882 2.259249 2.305500 15 H 2.824707 3.305748 2.261039 3.115573 2.538594 16 H 3.456941 4.225295 2.256304 2.482696 2.593884 11 12 13 14 15 11 C 0.000000 12 H 1.095849 0.000000 13 H 1.096663 1.782691 0.000000 14 C 1.529779 2.201667 2.199196 0.000000 15 H 2.199196 2.973220 2.375372 1.096664 0.000000 16 H 2.201667 2.383647 2.973218 1.095849 1.782690 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): 4.5910891 4.3466542 2.6440346 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 145.9042847263 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.217688672487E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=2.97D-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 -0.044969773 0.014180675 -0.020288752 2 1 0.000970555 -0.001156524 -0.000630444 3 1 -0.002040537 0.000777608 -0.001441134 4 6 -0.002411307 0.001589915 -0.003165281 5 1 0.001986141 -0.001119365 0.003629033 6 6 -0.002411178 -0.001589904 -0.003165354 7 1 0.001986116 0.001119397 0.003629012 8 6 -0.044968753 -0.014181301 -0.020288655 9 1 0.000970529 0.001156552 -0.000630435 10 1 -0.002040476 -0.000777629 -0.001441128 11 6 0.046303192 -0.010989661 0.021848357 12 1 0.000075847 0.001547356 -0.000621462 13 1 0.000085666 0.001637397 0.000669658 14 6 0.046302399 0.010990281 0.021848373 15 1 0.000085720 -0.001637387 0.000669672 16 1 0.000075859 -0.001547412 -0.000621459 ------------------------------------------------------------------- Cartesian Forces: Max 0.046303192 RMS 0.015040529 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509166 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87402 # 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 0.146313 -1.351713 0.445923 2 1 0 0.158731 -1.100697 1.520691 3 1 0 0.170868 -2.444019 0.358416 4 6 0 1.242244 -0.671026 -0.304263 5 1 0 1.912146 -1.270216 -0.908095 6 6 0 1.242227 0.671056 -0.304261 7 1 0 1.912115 1.270263 -0.908091 8 6 0 0.146280 1.351714 0.445925 9 1 0 0.158702 1.100696 1.520692 10 1 0 0.170810 2.444022 0.358422 11 6 0 -1.284701 -0.768678 -0.163079 12 1 0 -2.086656 -1.184961 0.460123 13 1 0 -1.391205 -1.180277 -1.176112 14 6 0 -1.284717 0.768650 -0.163081 15 1 0 -1.391227 1.180244 -1.176117 16 1 0 -2.086685 1.184918 0.460115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103762 0.000000 3 H 1.096081 1.776385 0.000000 4 C 1.492373 2.165427 2.174970 0.000000 5 H 2.226694 3.000366 2.452328 1.082779 0.000000 6 C 2.419793 2.764692 3.360155 1.342082 2.140547 7 H 3.438920 3.820313 4.293236 2.140547 2.540480 8 C 2.703427 2.677611 3.796822 2.419793 3.438920 9 H 2.677609 2.201393 3.730421 2.764692 3.820313 10 H 3.796822 3.730422 4.888041 3.360156 4.293236 11 C 1.660908 2.242502 2.279782 2.532769 3.320605 12 H 2.239232 2.484687 2.586888 3.453981 4.227257 13 H 2.241507 3.111492 2.528220 2.820374 3.315426 14 C 2.629577 2.900533 3.565380 2.911723 3.864189 15 H 3.377254 3.857179 4.234408 3.335041 4.121754 16 H 3.379494 3.375019 4.275052 3.887231 4.887773 6 7 8 9 10 6 C 0.000000 7 H 1.082779 0.000000 8 C 1.492373 2.226694 0.000000 9 H 2.165427 3.000367 1.103762 0.000000 10 H 2.174970 2.452327 1.096081 1.776385 0.000000 11 C 2.911723 3.864189 2.629573 2.900527 3.565377 12 H 3.887228 4.887771 3.379486 3.375006 4.275045 13 H 3.335045 4.121760 3.377254 3.857176 4.234410 14 C 2.532767 3.320601 1.660905 2.242501 2.279780 15 H 2.820369 3.315419 2.241505 3.111493 2.528221 16 H 3.453981 4.227253 2.239231 2.484689 2.586884 11 12 13 14 15 11 C 0.000000 12 H 1.097636 0.000000 13 H 1.098632 1.777903 0.000000 14 C 1.537328 2.201837 2.199066 0.000000 15 H 2.199065 2.958901 2.360521 1.098633 0.000000 16 H 2.201837 2.369878 2.958898 1.097636 1.777903 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): 4.6178593 4.4042729 2.6636926 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 146.2066614418 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.142773490844E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 -0.036910055 0.011227868 -0.017923969 2 1 0.000634317 -0.001086211 -0.000687552 3 1 -0.001894613 0.000604497 -0.001447921 4 6 -0.002799677 0.001056198 -0.002371957 5 1 0.001783128 -0.000983575 0.003466854 6 6 -0.002799542 -0.001056196 -0.002372024 7 1 0.001783111 0.000983602 0.003466832 8 6 -0.036909077 -0.011228296 -0.017923821 9 1 0.000634300 0.001086235 -0.000687540 10 1 -0.001894558 -0.000604513 -0.001447915 11 6 0.038630280 -0.007752817 0.018701762 12 1 0.000287012 0.001369660 -0.000377826 13 1 0.000269381 0.001498662 0.000640575 14 6 0.038629551 0.007753253 0.018701738 15 1 0.000269421 -0.001498655 0.000640585 16 1 0.000287021 -0.001369711 -0.000377820 ------------------------------------------------------------------- Cartesian Forces: Max 0.038630280 RMS 0.012509112 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001813946 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13530 # 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 0.130216 -1.347012 0.437731 2 1 0 0.161693 -1.106950 1.516926 3 1 0 0.160338 -2.441057 0.349865 4 6 0 1.240808 -0.670586 -0.305218 5 1 0 1.922293 -1.275699 -0.888575 6 6 0 1.240792 0.670615 -0.305216 7 1 0 1.922262 1.275746 -0.888572 8 6 0 0.130182 1.347013 0.437733 9 1 0 0.161664 1.106949 1.516927 10 1 0 0.160281 2.441060 0.349871 11 6 0 -1.267695 -0.771722 -0.154703 12 1 0 -2.084785 -1.177644 0.458745 13 1 0 -1.389380 -1.172058 -1.172750 14 6 0 -1.267712 0.771694 -0.154706 15 1 0 -1.389401 1.172025 -1.172754 16 1 0 -2.084814 1.177601 0.458737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106021 0.000000 3 H 1.097982 1.772534 0.000000 4 C 1.497645 2.162200 2.175113 0.000000 5 H 2.230631 2.985737 2.448730 1.082076 0.000000 6 C 2.419953 2.764850 3.358425 1.341201 2.143103 7 H 3.442292 3.816185 4.295664 2.143103 2.551446 8 C 2.694025 2.680967 3.789210 2.419953 3.442292 9 H 2.680965 2.213899 3.735021 2.764850 3.816185 10 H 3.789210 3.735023 4.882117 3.358425 4.295665 11 C 1.623604 2.224831 2.254007 2.515049 3.311886 12 H 2.221565 2.484232 2.578497 3.449684 4.228659 13 H 2.221132 3.105547 2.516017 2.814600 3.325459 14 C 2.606549 2.892552 3.551858 2.897499 3.860896 15 H 3.353870 3.851493 4.215972 3.326535 4.127884 16 H 3.358640 3.374275 4.259959 3.880617 4.887826 6 7 8 9 10 6 C 0.000000 7 H 1.082076 0.000000 8 C 1.497645 2.230631 0.000000 9 H 2.162201 2.985737 1.106021 0.000000 10 H 2.175113 2.448729 1.097982 1.772534 0.000000 11 C 2.897499 3.860896 2.606546 2.892546 3.551856 12 H 3.880614 4.887823 3.358633 3.374262 4.259952 13 H 3.326539 4.127890 3.353870 3.851490 4.215975 14 C 2.515047 3.311882 1.623602 2.224830 2.254006 15 H 2.814596 3.325452 2.221131 3.105547 2.516019 16 H 3.449683 4.228656 2.221564 2.484234 2.578494 11 12 13 14 15 11 C 0.000000 12 H 1.099421 0.000000 13 H 1.100679 1.773526 0.000000 14 C 1.543416 2.200875 2.197588 0.000000 15 H 2.197588 2.943857 2.344083 1.100679 0.000000 16 H 2.200875 2.355245 2.943854 1.099421 1.773526 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): 4.6456884 4.4639810 2.6832875 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 146.5269913042 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.825521808804E-02 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=4.75D-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 -0.027136296 0.007424221 -0.014594450 2 1 0.000382798 -0.001041644 -0.000655853 3 1 -0.001632746 0.000379662 -0.001419562 4 6 -0.002822530 0.000633502 -0.001531246 5 1 0.001534830 -0.000784905 0.003165311 6 6 -0.002822386 -0.000633498 -0.001531303 7 1 0.001534822 0.000784924 0.003165290 8 6 -0.027135459 -0.007424450 -0.014594280 9 1 0.000382789 0.001041664 -0.000655838 10 1 -0.001632703 -0.000379673 -0.001419558 11 6 0.028962309 -0.004371231 0.014634091 12 1 0.000384157 0.001128366 -0.000143326 13 1 0.000327249 0.001295026 0.000544992 14 6 0.028961725 0.004371473 0.014634051 15 1 0.000327277 -0.001295025 0.000544998 16 1 0.000384163 -0.001128412 -0.000143317 ------------------------------------------------------------------- Cartesian Forces: Max 0.028962309 RMS 0.009376940 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002626790 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39652 # 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 0.114897 -1.343349 0.428819 2 1 0 0.164181 -1.115599 1.512273 3 1 0 0.148255 -2.438966 0.338145 4 6 0 1.238927 -0.670226 -0.305922 5 1 0 1.934524 -1.281556 -0.864463 6 6 0 1.238911 0.670255 -0.305921 7 1 0 1.934493 1.281603 -0.864460 8 6 0 0.114864 1.343350 0.428821 9 1 0 0.164152 1.115597 1.512275 10 1 0 0.148198 2.438968 0.338151 11 6 0 -1.251167 -0.773671 -0.146044 12 1 0 -2.081851 -1.169684 0.458700 13 1 0 -1.386952 -1.162547 -1.169050 14 6 0 -1.251184 0.773644 -0.146046 15 1 0 -1.386973 1.162513 -1.169054 16 1 0 -2.081880 1.169641 0.458692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108230 0.000000 3 H 1.099868 1.769217 0.000000 4 C 1.502126 2.158535 2.175506 0.000000 5 H 2.233257 2.968254 2.444713 1.081456 0.000000 6 C 2.420300 2.765890 3.357321 1.340481 2.146023 7 H 3.445849 3.811751 4.298783 2.146023 2.563159 8 C 2.686699 2.687514 3.783550 2.420300 3.445849 9 H 2.687512 2.231196 3.743495 2.765890 3.811751 10 H 3.783550 3.743496 4.877933 3.357321 4.298783 11 C 1.587807 2.206839 2.228458 2.497365 3.304951 12 H 2.203805 2.481452 2.568848 3.444078 4.230194 13 H 2.200324 3.098017 2.501548 2.807599 3.337535 14 C 2.584242 2.884878 3.537475 2.882876 3.858589 15 H 3.329889 3.845177 4.195143 3.316517 4.135045 16 H 3.337939 3.373002 4.243827 3.872661 4.887801 6 7 8 9 10 6 C 0.000000 7 H 1.081456 0.000000 8 C 1.502126 2.233257 0.000000 9 H 2.158535 2.968254 1.108230 0.000000 10 H 2.175506 2.444712 1.099868 1.769217 0.000000 11 C 2.882876 3.858589 2.584239 2.884872 3.537473 12 H 3.872658 4.887799 3.337933 3.372990 4.243821 13 H 3.316521 4.135051 3.329890 3.845174 4.195146 14 C 2.497364 3.304948 1.587806 2.206838 2.228457 15 H 2.807594 3.337529 2.200323 3.098017 2.501550 16 H 3.444078 4.230191 2.203804 2.481454 2.568846 11 12 13 14 15 11 C 0.000000 12 H 1.101170 0.000000 13 H 1.102816 1.769888 0.000000 14 C 1.547315 2.198237 2.194038 0.000000 15 H 2.194039 2.927727 2.325061 1.102816 0.000000 16 H 2.198238 2.339325 2.927724 1.101170 1.769888 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): 4.6737223 4.5253443 2.7019713 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 146.8580021991 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.400008983377E-02 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 -0.015862236 0.002835874 -0.010327000 2 1 0.000228025 -0.001029313 -0.000538032 3 1 -0.001221165 0.000111070 -0.001343672 4 6 -0.002304633 0.000274638 -0.000579098 5 1 0.001213697 -0.000487983 0.002650294 6 6 -0.002304486 -0.000274621 -0.000579140 7 1 0.001213701 0.000487997 0.002650275 8 6 -0.015861673 -0.002835926 -0.010326856 9 1 0.000228021 0.001029332 -0.000538019 10 1 -0.001221137 -0.000111077 -0.001343671 11 6 0.017361586 -0.001123337 0.009675195 12 1 0.000352587 0.000801094 0.000069500 13 1 0.000231927 0.000992831 0.000392765 14 6 0.017361251 0.001123393 0.009675180 15 1 0.000231944 -0.000992838 0.000392769 16 1 0.000352591 -0.000801135 0.000069510 ------------------------------------------------------------------- Cartesian Forces: Max 0.017361586 RMS 0.005714423 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 = 0.005017882 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65746 # 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 0.101822 -1.342919 0.418397 2 1 0 0.167135 -1.131710 1.506301 3 1 0 0.134084 -2.439507 0.318162 4 6 0 1.236685 -0.669955 -0.305740 5 1 0 1.951889 -1.287143 -0.831561 6 6 0 1.236669 0.669984 -0.305738 7 1 0 1.951858 1.287191 -0.831559 8 6 0 0.101790 1.342921 0.418399 9 1 0 0.167106 1.131709 1.506302 10 1 0 0.134027 2.439509 0.318168 11 6 0 -1.236806 -0.773657 -0.136989 12 1 0 -2.077983 -1.161113 0.461628 13 1 0 -1.385582 -1.151070 -1.164823 14 6 0 -1.236823 0.773629 -0.136991 15 1 0 -1.385602 1.151036 -1.164827 16 1 0 -2.078012 1.161068 0.461620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110140 0.000000 3 H 1.101632 1.767229 0.000000 4 C 1.505048 2.154216 2.176304 0.000000 5 H 2.233440 2.945353 2.440127 1.081169 0.000000 6 C 2.421576 2.770106 3.357660 1.339938 2.149041 7 H 3.450000 3.808137 4.302841 2.149041 2.574334 8 C 2.685840 2.703997 3.783893 2.421576 3.450001 9 H 2.703995 2.263420 3.763822 2.770106 3.808137 10 H 3.783894 3.763823 4.879016 3.357660 4.302841 11 C 1.557060 2.190811 2.204894 2.481408 3.303615 12 H 2.187801 2.476442 2.558929 3.437603 4.234158 13 H 2.180771 3.089694 2.483687 2.801031 3.356827 14 C 2.565191 2.881289 3.522896 2.868911 3.859676 15 H 3.307392 3.841465 4.171415 3.306120 4.146641 16 H 3.320166 3.374741 4.228249 3.863768 4.889393 6 7 8 9 10 6 C 0.000000 7 H 1.081169 0.000000 8 C 1.505048 2.233440 0.000000 9 H 2.154216 2.945354 1.110140 0.000000 10 H 2.176304 2.440127 1.101632 1.767229 0.000000 11 C 2.868911 3.859676 2.565189 2.881284 3.522895 12 H 3.863765 4.889391 3.320160 3.374730 4.228244 13 H 3.306125 4.146648 3.307394 3.841462 4.171419 14 C 2.481407 3.303613 1.557060 2.190811 2.204894 15 H 2.801027 3.356821 2.180770 3.089694 2.483689 16 H 3.437603 4.234155 2.187801 2.476445 2.558927 11 12 13 14 15 11 C 0.000000 12 H 1.102744 0.000000 13 H 1.104997 1.767728 0.000000 14 C 1.547287 2.192971 2.187015 0.000000 15 H 2.187016 2.910460 2.302107 1.104997 0.000000 16 H 2.192971 2.322181 2.910457 1.102744 1.767728 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): 4.6972877 4.5842381 2.7156082 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 147.1565075120 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000474 0.000000 0.000619 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) = 0.165442956393E-02 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=9.83D-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 -0.004768575 -0.001784716 -0.005693733 2 1 0.000158318 -0.001036134 -0.000374792 3 1 -0.000623235 -0.000132213 -0.001187222 4 6 -0.000900499 -0.000046168 0.000586091 5 1 0.000731320 -0.000037443 0.001785274 6 6 -0.000900376 0.000046214 0.000586071 7 1 0.000731336 0.000037451 0.001785263 8 6 -0.004768402 0.001784767 -0.005693677 9 1 0.000158313 0.001036153 -0.000374784 10 1 -0.000623229 0.000132211 -0.001187227 11 6 0.005254232 0.000924911 0.004420631 12 1 0.000193899 0.000368131 0.000235195 13 1 -0.000045612 0.000540197 0.000228510 14 6 0.005254209 -0.000924990 0.004420680 15 1 -0.000045604 -0.000540210 0.000228516 16 1 0.000193905 -0.000368159 0.000235205 ------------------------------------------------------------------- Cartesian Forces: Max 0.005693733 RMS 0.002187612 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 = 0.000006304 at pt 33 Maximum DWI gradient std dev = 0.014491641 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91538 # 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 0.096300 -1.351000 0.406029 2 1 0 0.171303 -1.165403 1.498690 3 1 0 0.123018 -2.446513 0.281362 4 6 0 1.236446 -0.669826 -0.301981 5 1 0 1.974688 -1.287424 -0.794995 6 6 0 1.236430 0.669855 -0.301980 7 1 0 1.974658 1.287471 -0.794992 8 6 0 0.096268 1.351001 0.406031 9 1 0 0.171273 1.165403 1.498692 10 1 0 0.122961 2.446516 0.281368 11 6 0 -1.232041 -0.771913 -0.129026 12 1 0 -2.074542 -1.155525 0.471660 13 1 0 -1.393074 -1.141554 -1.159322 14 6 0 -1.232058 0.771885 -0.129028 15 1 0 -1.393094 1.141520 -1.159326 16 1 0 -2.074570 1.155480 0.471653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110846 0.000000 3 H 1.102907 1.767897 0.000000 4 C 1.505061 2.150010 2.176380 0.000000 5 H 2.230435 2.920287 2.435306 1.081430 0.000000 6 C 2.425908 2.782999 3.360317 1.339681 2.149193 7 H 3.454303 3.811779 4.304620 2.149193 2.574895 8 C 2.702002 2.744417 3.799655 2.425908 3.454304 9 H 2.744415 2.330806 3.811844 2.782998 3.811779 10 H 3.799655 3.811846 4.893029 3.360317 4.304620 11 C 1.544705 2.184872 2.192918 2.476643 3.315475 12 H 2.180613 2.469556 2.555804 3.434685 4.244770 13 H 2.170812 3.084294 2.465162 2.805697 3.390550 14 C 2.560755 2.893436 3.516069 2.863906 3.868784 15 H 3.298680 3.851530 4.153091 3.306130 4.168269 16 H 3.316538 3.388989 4.223738 3.859155 4.895780 6 7 8 9 10 6 C 0.000000 7 H 1.081430 0.000000 8 C 1.505061 2.230435 0.000000 9 H 2.150010 2.920288 1.110846 0.000000 10 H 2.176380 2.435306 1.102907 1.767897 0.000000 11 C 2.863906 3.868784 2.560753 2.893432 3.516069 12 H 3.859153 4.895779 3.316534 3.388980 4.223734 13 H 3.306135 4.168275 3.298682 3.851528 4.153095 14 C 2.476642 3.315473 1.544705 2.184872 2.192918 15 H 2.805692 3.390545 2.170812 3.084294 2.465165 16 H 3.434685 4.244768 2.180613 2.469558 2.555802 11 12 13 14 15 11 C 0.000000 12 H 1.103535 0.000000 13 H 1.106379 1.767681 0.000000 14 C 1.543799 2.187582 2.179147 0.000000 15 H 2.179147 2.898431 2.283074 1.106379 0.000000 16 H 2.187582 2.311005 2.898427 1.103535 1.767681 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): 4.6962965 4.6135229 2.7083669 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 147.2165192392 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000490 0.000000 0.000344 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) = 0.587409931825E-03 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=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=2.84D-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=9.37D-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 -0.000439026 -0.003136386 -0.003416600 2 1 0.000068683 -0.000932480 -0.000337074 3 1 -0.000154774 -0.000054987 -0.000940229 4 6 0.000622190 -0.000146867 0.001531629 5 1 0.000259934 0.000239902 0.000835584 6 6 0.000622249 0.000146923 0.001531623 7 1 0.000259949 -0.000239898 0.000835582 8 6 -0.000439041 0.003136425 -0.003416605 9 1 0.000068672 0.000932493 -0.000337074 10 1 -0.000154776 0.000054984 -0.000940236 11 6 -0.000130851 0.000306182 0.001844058 12 1 0.000075951 0.000070276 0.000304520 13 1 -0.000302160 0.000149591 0.000178085 14 6 -0.000130799 -0.000306270 0.001844117 15 1 -0.000302158 -0.000149602 0.000178091 16 1 0.000075957 -0.000070287 0.000304530 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416605 RMS 0.001135418 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 = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029665610 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 4.16574 # 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 0.095080 -1.361798 0.393587 2 1 0 0.173451 -1.203774 1.490324 3 1 0 0.118644 -2.454484 0.240686 4 6 0 1.239260 -0.669709 -0.295373 5 1 0 1.992254 -1.283479 -0.770897 6 6 0 1.239244 0.669739 -0.295372 7 1 0 1.992223 1.283527 -0.770894 8 6 0 0.095048 1.361799 0.393589 9 1 0 0.173420 1.203773 1.490325 10 1 0 0.118587 2.454486 0.240691 11 6 0 -1.233852 -0.771412 -0.122888 12 1 0 -2.071522 -1.153374 0.486250 13 1 0 -1.408843 -1.137617 -1.152582 14 6 0 -1.233870 0.771383 -0.122890 15 1 0 -1.408864 1.137582 -1.152585 16 1 0 -2.071550 1.153328 0.486243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110831 0.000000 3 H 1.103584 1.768862 0.000000 4 C 1.504261 2.147065 2.174526 0.000000 5 H 2.227425 2.903018 2.430013 1.081589 0.000000 6 C 2.431238 2.799049 3.362123 1.339448 2.146673 7 H 3.457299 3.822003 4.301898 2.146673 2.567006 8 C 2.723597 2.791261 3.819418 2.431238 3.457299 9 H 2.791259 2.407547 3.866193 2.799048 3.822003 10 H 3.819418 3.866194 4.908970 3.362123 4.301898 11 C 1.543167 2.184008 2.189558 2.481205 3.330148 12 H 2.178575 2.459798 2.559300 3.436007 4.255774 13 H 2.168566 3.081068 2.451235 2.822445 3.425554 14 C 2.565797 2.912774 3.516774 2.867554 3.879464 15 H 3.301424 3.869190 4.144566 3.318686 4.192234 16 H 3.320953 3.406485 4.227713 3.859515 4.902339 6 7 8 9 10 6 C 0.000000 7 H 1.081589 0.000000 8 C 1.504261 2.227425 0.000000 9 H 2.147065 2.903019 1.110831 0.000000 10 H 2.174526 2.430013 1.103584 1.768862 0.000000 11 C 2.867555 3.879465 2.565797 2.912770 3.516774 12 H 3.859514 4.902339 3.320949 3.406476 4.227710 13 H 3.318691 4.192241 3.301426 3.869189 4.144570 14 C 2.481204 3.330147 1.543166 2.184008 2.189558 15 H 2.822441 3.425549 2.168566 3.081069 2.451237 16 H 3.436007 4.255773 2.178575 2.459801 2.559298 11 12 13 14 15 11 C 0.000000 12 H 1.103917 0.000000 13 H 1.106797 1.767812 0.000000 14 C 1.542795 2.185727 2.176043 0.000000 15 H 2.176043 2.893679 2.275199 1.106797 0.000000 16 H 2.185727 2.306702 2.893676 1.103917 1.767812 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): 4.6809410 4.6165008 2.6887055 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 147.1094303243 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000104 0.000000 -0.000152 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) = -0.138386052015E-03 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=9.40D-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 -0.000192507 -0.002407158 -0.002749994 2 1 0.000013754 -0.000741570 -0.000326757 3 1 -0.000065654 0.000061838 -0.000736695 4 6 0.000771534 -0.000063474 0.001577804 5 1 0.000217409 0.000129443 0.000457016 6 6 0.000771560 0.000063508 0.001577803 7 1 0.000217415 -0.000129440 0.000457018 8 6 -0.000192534 0.002407178 -0.002749999 9 1 0.000013741 0.000741578 -0.000326759 10 1 -0.000065654 -0.000061840 -0.000736701 11 6 -0.000516164 -0.000002040 0.001322161 12 1 0.000087283 0.000042604 0.000275746 13 1 -0.000315657 0.000064760 0.000180702 14 6 -0.000516154 0.000001991 0.001322197 15 1 -0.000315658 -0.000064768 0.000180706 16 1 0.000087287 -0.000042609 0.000275753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749999 RMS 0.000917423 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 = 0.025172849 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42636 # 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 0.094093 -1.372064 0.380542 2 1 0 0.174483 -1.242308 1.480860 3 1 0 0.115382 -2.460988 0.199089 4 6 0 1.243082 -0.669557 -0.287929 5 1 0 2.008491 -1.279591 -0.749361 6 6 0 1.243066 0.669587 -0.287927 7 1 0 2.008461 1.279639 -0.749359 8 6 0 0.094061 1.372066 0.380544 9 1 0 0.174452 1.242308 1.480862 10 1 0 0.115324 2.460991 0.199094 11 6 0 -1.236608 -0.771217 -0.116856 12 1 0 -2.067832 -1.151330 0.502865 13 1 0 -1.427493 -1.135044 -1.144807 14 6 0 -1.236625 0.771188 -0.116858 15 1 0 -1.427514 1.135008 -1.144811 16 1 0 -2.067860 1.151285 0.502859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110855 0.000000 3 H 1.104144 1.769637 0.000000 4 C 1.503510 2.144425 2.172123 0.000000 5 H 2.224893 2.887709 2.424690 1.082087 0.000000 6 C 2.436253 2.815283 3.362939 1.339144 2.144316 7 H 3.460204 3.833740 4.298325 2.144316 2.559230 8 C 2.744130 2.837624 3.837406 2.436253 3.460204 9 H 2.837623 2.484615 3.919290 2.815283 3.833740 10 H 3.837406 3.919291 4.921979 3.362939 4.298325 11 C 1.542462 2.183072 2.187013 2.487661 3.345022 12 H 2.176605 2.448005 2.563963 3.437966 4.266255 13 H 2.167509 3.077656 2.438165 2.843042 3.461684 14 C 2.571332 2.932251 3.517770 2.872970 3.890569 15 H 3.305662 3.887438 4.137364 3.335084 4.218151 16 H 3.325101 3.422554 4.231706 3.860459 4.908548 6 7 8 9 10 6 C 0.000000 7 H 1.082087 0.000000 8 C 1.503510 2.224893 0.000000 9 H 2.144425 2.887710 1.110855 0.000000 10 H 2.172123 2.424690 1.104144 1.769637 0.000000 11 C 2.872971 3.890570 2.571331 2.932247 3.517770 12 H 3.860458 4.908548 3.325097 3.422546 4.231703 13 H 3.335090 4.218158 3.305665 3.887437 4.137369 14 C 2.487660 3.345020 1.542462 2.183072 2.187013 15 H 2.843038 3.461680 2.167509 3.077656 2.438167 16 H 3.437966 4.266253 2.176605 2.448008 2.563961 11 12 13 14 15 11 C 0.000000 12 H 1.104299 0.000000 13 H 1.107018 1.767802 0.000000 14 C 1.542405 2.184271 2.174127 0.000000 15 H 2.174127 2.890015 2.270052 1.107018 0.000000 16 H 2.184271 2.302615 2.890012 1.104298 1.767802 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): 4.6664608 4.6144432 2.6679410 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 146.9857207198 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = -0.715802045391E-03 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=9.46D-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 -0.000136080 -0.001725962 -0.002148286 2 1 -0.000000071 -0.000566383 -0.000314934 3 1 -0.000045200 0.000124147 -0.000555260 4 6 0.000645140 -0.000060079 0.001279961 5 1 0.000156222 0.000088292 0.000344697 6 6 0.000645148 0.000060097 0.001279961 7 1 0.000156225 -0.000088290 0.000344697 8 6 -0.000136109 0.001725972 -0.002148291 9 1 -0.000000082 0.000566388 -0.000314935 10 1 -0.000045198 -0.000124149 -0.000555263 11 6 -0.000455206 -0.000027328 0.001008686 12 1 0.000091115 0.000038171 0.000213794 13 1 -0.000255905 0.000046347 0.000171332 14 6 -0.000455209 0.000027304 0.001008708 15 1 -0.000255907 -0.000046353 0.000171336 16 1 0.000091117 -0.000038173 0.000213798 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148291 RMS 0.000705496 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 = 0.033013992 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68764 # 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 0.093111 -1.381661 0.367238 2 1 0 0.175255 -1.280380 1.470481 3 1 0 0.112276 -2.466055 0.157454 4 6 0 1.247152 -0.669396 -0.280302 5 1 0 2.024396 -1.276037 -0.727462 6 6 0 1.247136 0.669425 -0.280301 7 1 0 2.024366 1.276086 -0.727460 8 6 0 0.093078 1.381662 0.367240 9 1 0 0.175223 1.280381 1.470483 10 1 0 0.112218 2.466058 0.157459 11 6 0 -1.239554 -0.771019 -0.110797 12 1 0 -2.063683 -1.149285 0.520088 13 1 0 -1.446896 -1.132812 -1.136458 14 6 0 -1.239571 0.770990 -0.110799 15 1 0 -1.446917 1.132777 -1.136461 16 1 0 -2.063711 1.149240 0.520082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110923 0.000000 3 H 1.104667 1.770263 0.000000 4 C 1.502811 2.141846 2.169691 0.000000 5 H 2.222473 2.872332 2.419798 1.082624 0.000000 6 C 2.440909 2.831238 3.363150 1.338821 2.142174 7 H 3.462907 3.845214 4.294506 2.142174 2.552123 8 C 2.763323 2.882770 3.853480 2.440909 3.462907 9 H 2.882769 2.560761 3.970364 2.831237 3.845214 10 H 3.853480 3.970365 4.932113 3.363150 4.294506 11 C 1.541881 2.182103 2.184617 2.494547 3.359864 12 H 2.174654 2.435831 2.569082 3.439846 4.276076 13 H 2.166713 3.073968 2.425440 2.864551 3.498236 14 C 2.576522 2.951321 3.518226 2.878755 3.901804 15 H 3.309863 3.905242 4.129999 3.352438 4.244959 16 H 3.328768 3.437918 4.235183 3.861329 4.914361 6 7 8 9 10 6 C 0.000000 7 H 1.082624 0.000000 8 C 1.502811 2.222473 0.000000 9 H 2.141846 2.872333 1.110923 0.000000 10 H 2.169691 2.419798 1.104667 1.770263 0.000000 11 C 2.878756 3.901805 2.576521 2.951318 3.518226 12 H 3.861328 4.914361 3.328765 3.437910 4.235180 13 H 3.352443 4.244965 3.309865 3.905241 4.130003 14 C 2.494546 3.359862 1.541881 2.182103 2.184617 15 H 2.864547 3.498231 2.166713 3.073968 2.425442 16 H 3.439846 4.276075 2.174654 2.435834 2.569080 11 12 13 14 15 11 C 0.000000 12 H 1.104667 0.000000 13 H 1.107188 1.767722 0.000000 14 C 1.542009 2.182805 2.172423 0.000000 15 H 2.172423 2.886583 2.265589 1.107188 0.000000 16 H 2.182805 2.298525 2.886580 1.104667 1.767722 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): 4.6537082 4.6108826 2.6477697 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 146.8651422922 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.000072 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) = -0.115134771374E-02 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 -0.000091361 -0.001208894 -0.001582198 2 1 -0.000005438 -0.000418008 -0.000293871 3 1 -0.000031446 0.000160750 -0.000394976 4 6 0.000468490 -0.000068199 0.000958571 5 1 0.000090766 0.000069890 0.000268499 6 6 0.000468491 0.000068209 0.000958570 7 1 0.000090767 -0.000069889 0.000268499 8 6 -0.000091386 0.001208899 -0.001582201 9 1 -0.000005447 0.000418010 -0.000293873 10 1 -0.000031442 -0.000160751 -0.000394978 11 6 -0.000330496 -0.000039003 0.000743929 12 1 0.000084734 0.000031101 0.000149588 13 1 -0.000185232 0.000036389 0.000150453 14 6 -0.000330502 0.000038992 0.000743942 15 1 -0.000185234 -0.000036393 0.000150456 16 1 0.000084735 -0.000031102 0.000149591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582201 RMS 0.000516329 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 = 0.045033034 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94895 # 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 0.092134 -1.390835 0.353792 2 1 0 0.175931 -1.318419 1.459281 3 1 0 0.109269 -2.469925 0.115717 4 6 0 1.251187 -0.669231 -0.272582 5 1 0 2.039848 -1.272698 -0.705079 6 6 0 1.251171 0.669261 -0.272581 7 1 0 2.039818 1.272747 -0.705077 8 6 0 0.092101 1.390836 0.353794 9 1 0 0.175898 1.318419 1.459283 10 1 0 0.109211 2.469927 0.115721 11 6 0 -1.242458 -0.770821 -0.104698 12 1 0 -2.059145 -1.147291 0.537451 13 1 0 -1.466383 -1.130702 -1.127712 14 6 0 -1.242475 0.770792 -0.104700 15 1 0 -1.466404 1.130666 -1.127715 16 1 0 -2.059174 1.147246 0.537445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111023 0.000000 3 H 1.105174 1.770756 0.000000 4 C 1.502152 2.139386 2.167314 0.000000 5 H 2.220080 2.856699 2.415407 1.083149 0.000000 6 C 2.445343 2.847167 3.362916 1.338491 2.140156 7 H 3.465450 3.856509 4.290491 2.140156 2.545445 8 C 2.781671 2.927318 3.868133 2.445343 3.465450 9 H 2.927317 2.636838 4.020095 2.847166 3.856509 10 H 3.868133 4.020096 4.939852 3.362916 4.290491 11 C 1.541352 2.181220 2.182362 2.501353 3.374295 12 H 2.172797 2.423762 2.574731 3.441365 4.285015 13 H 2.165987 3.070011 2.412946 2.886068 3.534464 14 C 2.581477 2.970305 3.518244 2.884475 3.912793 15 H 3.313890 3.922733 4.122271 3.369893 4.271836 16 H 3.332222 3.453256 4.238387 3.861893 4.919550 6 7 8 9 10 6 C 0.000000 7 H 1.083149 0.000000 8 C 1.502152 2.220080 0.000000 9 H 2.139386 2.856700 1.111023 0.000000 10 H 2.167314 2.415407 1.105174 1.770756 0.000000 11 C 2.884476 3.912794 2.581477 2.970302 3.518244 12 H 3.861892 4.919549 3.332219 3.453249 4.238384 13 H 3.369898 4.271842 3.313893 3.922732 4.122275 14 C 2.501352 3.374294 1.541352 2.181220 2.182362 15 H 2.886064 3.534459 2.165986 3.070011 2.412948 16 H 3.441365 4.285014 2.172797 2.423764 2.574729 11 12 13 14 15 11 C 0.000000 12 H 1.105018 0.000000 13 H 1.107346 1.767600 0.000000 14 C 1.541612 2.181365 2.170799 0.000000 15 H 2.170799 2.883264 2.261368 1.107346 0.000000 16 H 2.181365 2.294537 2.883261 1.105018 1.767600 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): 4.6416785 4.6071115 2.6283897 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 146.7490473319 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = -0.146057107278E-02 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=9.46D-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 -0.000049849 -0.000807979 -0.001061997 2 1 -0.000009481 -0.000290415 -0.000272678 3 1 -0.000019772 0.000186917 -0.000253073 4 6 0.000290311 -0.000077327 0.000666089 5 1 0.000031681 0.000056935 0.000196998 6 6 0.000290310 0.000077331 0.000666087 7 1 0.000031683 -0.000056935 0.000196998 8 6 -0.000049867 0.000807981 -0.001061999 9 1 -0.000009486 0.000290417 -0.000272678 10 1 -0.000019769 -0.000186918 -0.000253074 11 6 -0.000199811 -0.000050482 0.000507404 12 1 0.000074937 0.000024348 0.000090664 13 1 -0.000118005 0.000028741 0.000126590 14 6 -0.000199816 0.000050476 0.000507411 15 1 -0.000118006 -0.000028744 0.000126592 16 1 0.000074938 -0.000024348 0.000090665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061999 RMS 0.000351393 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 = 0.066032289 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21028 # 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 0.091176 -1.399760 0.340270 2 1 0 0.176528 -1.356757 1.447286 3 1 0 0.106373 -2.472725 0.073776 4 6 0 1.255033 -0.669066 -0.264774 5 1 0 2.054641 -1.269488 -0.682443 6 6 0 1.255018 0.669096 -0.264773 7 1 0 2.054611 1.269537 -0.682440 8 6 0 0.091143 1.399762 0.340272 9 1 0 0.176495 1.356758 1.447289 10 1 0 0.106316 2.472728 0.073781 11 6 0 -1.245190 -0.770635 -0.098570 12 1 0 -2.054227 -1.145341 0.554764 13 1 0 -1.485657 -1.128643 -1.118654 14 6 0 -1.245207 0.770606 -0.098572 15 1 0 -1.485678 1.128606 -1.118658 16 1 0 -2.054256 1.145296 0.554758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111134 0.000000 3 H 1.105669 1.771112 0.000000 4 C 1.501518 2.137111 2.164999 0.000000 5 H 2.217681 2.840892 2.411512 1.083663 0.000000 6 C 2.449648 2.863279 3.362297 1.338163 2.138213 7 H 3.467876 3.867862 4.286260 2.138213 2.539025 8 C 2.799522 2.971728 3.881676 2.449647 3.467876 9 H 2.971727 2.713515 4.068955 2.863279 3.867862 10 H 3.881676 4.068956 4.945453 3.362297 4.286260 11 C 1.540861 2.180480 2.180260 2.507799 3.388014 12 H 2.171057 2.411963 2.580987 3.442338 4.292888 13 H 2.165263 3.065770 2.400626 2.907181 3.569849 14 C 2.586308 2.989429 3.517907 2.889893 3.923249 15 H 3.317767 3.940055 4.114136 3.387070 4.298255 16 H 3.335594 3.468901 4.241431 3.861986 4.923909 6 7 8 9 10 6 C 0.000000 7 H 1.083663 0.000000 8 C 1.501518 2.217681 0.000000 9 H 2.137111 2.840893 1.111134 0.000000 10 H 2.164999 2.411513 1.105669 1.771112 0.000000 11 C 2.889894 3.923250 2.586308 2.989426 3.517907 12 H 3.861985 4.923908 3.335591 3.468894 4.241428 13 H 3.387075 4.298261 3.317769 3.940054 4.114140 14 C 2.507798 3.388013 1.540861 2.180480 2.180261 15 H 2.907178 3.569845 2.165263 3.065771 2.400628 16 H 3.442338 4.292888 2.171058 2.411965 2.580985 11 12 13 14 15 11 C 0.000000 12 H 1.105347 0.000000 13 H 1.107504 1.767450 0.000000 14 C 1.541241 2.179958 2.169223 0.000000 15 H 2.169224 2.880005 2.257249 1.107504 0.000000 16 H 2.179958 2.290637 2.880002 1.105347 1.767450 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): 4.6296543 4.6038760 2.6098597 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 146.6376046442 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = -0.165860381645E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=5.28D-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 -0.000013727 -0.000482442 -0.000597095 2 1 -0.000012957 -0.000177190 -0.000252954 3 1 -0.000009926 0.000206417 -0.000126865 4 6 0.000135005 -0.000085643 0.000405702 5 1 -0.000016767 0.000045904 0.000130953 6 6 0.000135003 0.000085644 0.000405700 7 1 -0.000016766 -0.000045905 0.000130953 8 6 -0.000013738 0.000482444 -0.000597095 9 1 -0.000012961 0.000177191 -0.000252954 10 1 -0.000009921 -0.000206418 -0.000126866 11 6 -0.000086617 -0.000060584 0.000298319 12 1 0.000063695 0.000018445 0.000039108 13 1 -0.000058700 0.000022295 0.000102832 14 6 -0.000086621 0.000060582 0.000298321 15 1 -0.000058700 -0.000022296 0.000102833 16 1 0.000063696 -0.000018444 0.000039108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597095 RMS 0.000211554 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 = 0.109195828 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47161 # 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 0.090241 -1.408491 0.326694 2 1 0 0.177040 -1.395466 1.434469 3 1 0 0.103599 -2.474476 0.031624 4 6 0 1.258643 -0.668904 -0.256878 5 1 0 2.068716 -1.266377 -0.659654 6 6 0 1.258627 0.668934 -0.256877 7 1 0 2.068687 1.266426 -0.659652 8 6 0 0.090207 1.408492 0.326696 9 1 0 0.177006 1.395467 1.434471 10 1 0 0.103542 2.474478 0.031629 11 6 0 -1.247708 -0.770467 -0.092418 12 1 0 -2.048930 -1.143427 0.571976 13 1 0 -1.504625 -1.126617 -1.109313 14 6 0 -1.247726 0.770438 -0.092420 15 1 0 -1.504646 1.126580 -1.109316 16 1 0 -2.048959 1.143382 0.571970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111246 0.000000 3 H 1.106150 1.771335 0.000000 4 C 1.500903 2.135043 2.162741 0.000000 5 H 2.215276 2.824969 2.408122 1.084168 0.000000 6 C 2.453849 2.879623 3.361301 1.337838 2.136329 7 H 3.470203 3.879348 4.281796 2.136329 2.532803 8 C 2.816983 3.016104 3.894186 2.453849 3.470203 9 H 3.016103 2.790933 4.117016 2.879622 3.879348 10 H 3.894186 4.117017 4.948954 3.361301 4.281796 11 C 1.540401 2.179889 2.178317 2.513794 3.400934 12 H 2.169441 2.400493 2.587866 3.442704 4.299656 13 H 2.164524 3.061226 2.388482 2.927763 3.604233 14 C 2.591050 3.008736 3.517234 2.894933 3.933085 15 H 3.321502 3.957225 4.105582 3.403848 4.324044 16 H 3.338920 3.484928 4.244334 3.861554 4.927381 6 7 8 9 10 6 C 0.000000 7 H 1.084168 0.000000 8 C 1.500903 2.215276 0.000000 9 H 2.135044 2.824970 1.111246 0.000000 10 H 2.162741 2.408123 1.106150 1.771335 0.000000 11 C 2.894934 3.933086 2.591050 3.008733 3.517234 12 H 3.861552 4.927380 3.338917 3.484921 4.244332 13 H 3.403853 4.324050 3.321505 3.957225 4.105586 14 C 2.513793 3.400933 1.540401 2.179889 2.178317 15 H 2.927760 3.604229 2.164524 3.061227 2.388484 16 H 3.442704 4.299655 2.169441 2.400495 2.587865 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767281 0.000000 14 C 1.540906 2.178585 2.167692 0.000000 15 H 2.167692 2.876790 2.253197 1.107666 0.000000 16 H 2.178585 2.286809 2.876787 1.105656 1.767281 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): 4.6174267 4.6014117 2.5921863 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 146.5308802222 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = -0.175965327605E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.000016468 -0.000211393 -0.000190155 2 1 -0.000015875 -0.000075242 -0.000233867 3 1 -0.000001801 0.000219736 -0.000015092 4 6 0.000011169 -0.000093008 0.000175594 5 1 -0.000055134 0.000036437 0.000072223 6 6 0.000011167 0.000093008 0.000175595 7 1 -0.000055133 -0.000036438 0.000072223 8 6 0.000016463 0.000211392 -0.000190156 9 1 -0.000015877 0.000075242 -0.000233867 10 1 -0.000001796 -0.000219735 -0.000015092 11 6 0.000001490 -0.000068614 0.000115749 12 1 0.000052039 0.000013417 -0.000005028 13 1 -0.000008354 0.000016730 0.000080576 14 6 0.000001489 0.000068614 0.000115747 15 1 -0.000008354 -0.000016730 0.000080576 16 1 0.000052039 -0.000013416 -0.000005028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233867 RMS 0.000105533 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 = 0.228083667 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73297 # 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 0.370318 -1.415114 0.518515 2 1 0 0.024189 -1.036363 1.475554 3 1 0 0.244562 -2.483853 0.408598 4 6 0 1.231982 -0.711383 -0.278568 5 1 0 1.814552 -1.220178 -1.046569 6 6 0 1.231964 0.711412 -0.278566 7 1 0 1.814523 1.220224 -1.046565 8 6 0 0.370282 1.415120 0.518517 9 1 0 0.024160 1.036358 1.475555 10 1 0 0.244499 2.483857 0.408604 11 6 0 -1.499255 -0.683593 -0.256241 12 1 0 -2.000360 -1.249655 0.519419 13 1 0 -1.309388 -1.245832 -1.162999 14 6 0 -1.499269 0.683561 -0.256244 15 1 0 -1.309412 1.245798 -1.163005 16 1 0 -2.000388 1.249616 0.519413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085901 0.000000 3 H 1.081711 1.811680 0.000000 4 C 1.368592 2.154373 2.142159 0.000000 5 H 2.138528 3.098434 2.485811 1.089993 0.000000 6 C 2.428968 2.755064 3.414217 1.422795 2.158767 7 H 3.388246 3.828651 4.278139 2.158768 2.440402 8 C 2.830234 2.654331 3.902548 2.428969 3.388245 9 H 2.654329 2.072721 3.684950 2.755065 3.828651 10 H 3.902548 3.684952 4.967710 3.414218 4.278138 11 C 2.151900 2.333333 2.593038 2.731470 3.448748 12 H 2.376445 2.249108 2.564216 3.372619 4.123923 13 H 2.382762 2.963826 2.533254 2.743431 3.126214 14 C 2.915483 2.877184 3.676339 3.066937 3.902595 15 H 3.567836 3.734803 4.335328 3.327382 3.981677 16 H 3.566655 3.199816 4.357851 3.864001 4.806865 6 7 8 9 10 6 C 0.000000 7 H 1.089994 0.000000 8 C 1.368592 2.138528 0.000000 9 H 2.154373 3.098435 1.085902 0.000000 10 H 2.142160 2.485811 1.081712 1.811681 0.000000 11 C 3.066936 3.902596 2.915478 2.877176 3.676334 12 H 3.863998 4.806864 3.566646 3.199802 4.357841 13 H 3.327385 3.981684 3.567835 3.734797 4.335329 14 C 2.731466 3.448744 2.151895 2.333330 2.593032 15 H 2.743427 3.126209 2.382763 2.963829 2.533256 16 H 3.372615 4.123918 2.376440 2.249107 2.564205 11 12 13 14 15 11 C 0.000000 12 H 1.083135 0.000000 13 H 1.083685 1.818788 0.000000 14 C 1.367153 2.142444 2.140284 0.000000 15 H 2.140283 3.087920 2.491630 1.083685 0.000000 16 H 2.142444 2.499270 3.087919 1.083135 1.818788 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): 4.3833623 3.8275363 2.4374150 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 143.9257985140 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.000875 0.000000 -0.002918 Rot= 0.999999 0.000000 0.001452 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) = 0.111878486741 A.U. after 17 cycles NFock= 16 Conv=0.82D-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=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-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 0.010085073 -0.003806655 0.003823038 2 1 -0.000497088 0.000063799 -0.000620100 3 1 0.000422283 -0.000212521 0.000280359 4 6 -0.000146546 -0.002563461 0.000622297 5 1 -0.000233733 0.000163284 -0.000293086 6 6 -0.000145800 0.002563889 0.000621684 7 1 -0.000234021 -0.000163656 -0.000292755 8 6 0.010084552 0.003806937 0.003823654 9 1 -0.000496885 -0.000063648 -0.000620294 10 1 0.000422436 0.000212361 0.000280325 11 6 -0.010446965 0.002408525 -0.004161569 12 1 0.000454658 -0.000020948 0.000058869 13 1 0.000362229 -0.000021789 0.000290176 14 6 -0.010446932 -0.002409092 -0.004161650 15 1 0.000362168 0.000021913 0.000290156 16 1 0.000454571 0.000021062 0.000058896 ------------------------------------------------------------------- Cartesian Forces: Max 0.010446965 RMS 0.003363935 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 = 0.000023896 at pt 19 Maximum DWI gradient std dev = 0.034085821 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # 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 0.387475 -1.421190 0.524246 2 1 0 0.013970 -1.034376 1.467301 3 1 0 0.253953 -2.488614 0.414307 4 6 0 1.231416 -0.716025 -0.277190 5 1 0 1.810761 -1.217592 -1.052585 6 6 0 1.231399 0.716054 -0.277188 7 1 0 1.810732 1.217637 -1.052582 8 6 0 0.387439 1.421196 0.524248 9 1 0 0.013943 1.034371 1.467302 10 1 0 0.253892 2.488618 0.414312 11 6 0 -1.516572 -0.678561 -0.263116 12 1 0 -1.993796 -1.251735 0.522023 13 1 0 -1.302701 -1.247898 -1.159825 14 6 0 -1.516586 0.678529 -0.263119 15 1 0 -1.302726 1.247865 -1.159830 16 1 0 -1.993825 1.251696 0.522016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085580 0.000000 3 H 1.081346 1.811408 0.000000 4 C 1.360806 2.150993 2.139082 0.000000 5 H 2.133914 3.100299 2.488156 1.090159 0.000000 6 C 2.433580 2.754883 3.421033 1.432079 2.162380 7 H 3.387543 3.827495 4.279208 2.162380 2.435229 8 C 2.842386 2.656814 3.913633 2.433581 3.387544 9 H 2.656814 2.068746 3.684810 2.754883 3.827496 10 H 3.913633 3.684811 4.977232 3.421033 4.279208 11 C 2.190167 2.337414 2.621060 2.748280 3.461930 12 H 2.387294 2.229780 2.567849 3.365668 4.117671 13 H 2.392241 2.946354 2.537802 2.735632 3.115455 14 C 2.941804 2.875934 3.691139 3.081639 3.910213 15 H 3.580049 3.720770 4.343091 3.325327 3.972881 16 H 3.579792 3.186052 4.365092 3.861714 4.801211 6 7 8 9 10 6 C 0.000000 7 H 1.090159 0.000000 8 C 1.360806 2.133914 0.000000 9 H 2.150993 3.100298 1.085580 0.000000 10 H 2.139082 2.488155 1.081346 1.811408 0.000000 11 C 3.081638 3.910214 2.941799 2.875927 3.691135 12 H 3.861711 4.801209 3.579783 3.186039 4.365082 13 H 3.325329 3.972886 3.580047 3.720765 4.343091 14 C 2.748277 3.461926 2.190163 2.337413 2.621055 15 H 2.735629 3.115451 2.392242 2.946357 2.537804 16 H 3.365666 4.117665 2.387290 2.229781 2.567841 11 12 13 14 15 11 C 0.000000 12 H 1.082919 0.000000 13 H 1.083500 1.818307 0.000000 14 C 1.357090 2.137778 2.135637 0.000000 15 H 2.135637 3.090988 2.495763 1.083500 0.000000 16 H 2.137778 2.503431 3.090988 1.082919 1.818307 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): 4.3606228 3.7813652 2.4150235 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 143.7315213124 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000351 0.000000 -0.000118 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) = 0.109544782250 A.U. after 12 cycles NFock= 11 Conv=0.67D-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=6.74D-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=8.56D-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=2.48D-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 0.015321089 -0.005886158 0.005790670 2 1 -0.000632644 0.000050807 -0.000721596 3 1 0.000833694 -0.000402836 0.000505856 4 6 -0.000036373 -0.003472475 0.000853822 5 1 -0.000277065 0.000218881 -0.000430458 6 6 -0.000036369 0.003472541 0.000853819 7 1 -0.000277062 -0.000218891 -0.000430476 8 6 0.015321130 0.005886503 0.005790737 9 1 -0.000632627 -0.000050821 -0.000721561 10 1 0.000833684 0.000402862 0.000505845 11 6 -0.016021953 0.003380127 -0.006363466 12 1 0.000434356 -0.000088260 0.000079778 13 1 0.000378898 -0.000084716 0.000285376 14 6 -0.016021983 -0.003380551 -0.006363503 15 1 0.000378871 0.000084725 0.000285375 16 1 0.000434357 0.000088263 0.000079783 ------------------------------------------------------------------- Cartesian Forces: Max 0.016021983 RMS 0.005111718 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 = 0.000017215 at pt 45 Maximum DWI gradient std dev = 0.020779109 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # 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 0.404437 -1.427674 0.530481 2 1 0 0.006130 -1.033737 1.460040 3 1 0 0.266240 -2.494242 0.421391 4 6 0 1.231398 -0.719808 -0.276223 5 1 0 1.807745 -1.215019 -1.058182 6 6 0 1.231380 0.719836 -0.276222 7 1 0 1.807716 1.215064 -1.058179 8 6 0 0.404401 1.427680 0.530483 9 1 0 0.006103 1.033731 1.460041 10 1 0 0.266179 2.494246 0.421397 11 6 0 -1.534294 -0.674732 -0.270136 12 1 0 -1.989966 -1.253543 0.523380 13 1 0 -1.298694 -1.249683 -1.157570 14 6 0 -1.534308 0.674699 -0.270139 15 1 0 -1.298720 1.249650 -1.157576 16 1 0 -1.989995 1.253504 0.523373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085318 0.000000 3 H 1.081003 1.810946 0.000000 4 C 1.354884 2.148126 2.137011 0.000000 5 H 2.130339 3.101632 2.490339 1.090353 0.000000 6 C 2.438525 2.755152 3.427603 1.439644 2.165023 7 H 3.387785 3.826779 4.280681 2.165023 2.430082 8 C 2.855354 2.661065 3.925872 2.438525 3.387785 9 H 2.661065 2.067468 3.686877 2.755152 3.826780 10 H 3.925872 3.686878 4.988489 3.427603 4.280681 11 C 2.228584 2.344205 2.651556 2.766066 3.475939 12 H 2.400738 2.215862 2.576859 3.361760 4.114053 13 H 2.404549 2.932760 2.547757 2.731100 3.108222 14 C 2.969798 2.878406 3.709768 3.097389 3.919358 15 H 3.594210 3.710580 4.354190 3.325213 3.966686 16 H 3.594728 3.176999 4.375683 3.861436 4.797681 6 7 8 9 10 6 C 0.000000 7 H 1.090353 0.000000 8 C 1.354884 2.130339 0.000000 9 H 2.148126 3.101632 1.085318 0.000000 10 H 2.137011 2.490339 1.081003 1.810946 0.000000 11 C 3.097388 3.919358 2.969793 2.878399 3.709763 12 H 3.861433 4.797680 3.594719 3.176987 4.375673 13 H 3.325216 3.966691 3.594208 3.710575 4.354190 14 C 2.766063 3.475935 2.228580 2.344204 2.651552 15 H 2.731098 3.108218 2.404550 2.932764 2.547760 16 H 3.361757 4.114048 2.400733 2.215863 2.576851 11 12 13 14 15 11 C 0.000000 12 H 1.082741 0.000000 13 H 1.083335 1.817544 0.000000 14 C 1.349431 2.134342 2.132204 0.000000 15 H 2.132204 3.093447 2.499333 1.083335 0.000000 16 H 2.134342 2.507047 3.093447 1.082741 1.817544 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): 4.3352557 3.7317268 2.3908371 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 143.4979009851 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.106581499457 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=5.27D-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=4.26D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-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 0.017286707 -0.007001961 0.006927488 2 1 -0.000504557 -0.000056232 -0.000663888 3 1 0.001226444 -0.000539018 0.000697805 4 6 0.000419971 -0.003232333 0.000644877 5 1 -0.000229877 0.000234428 -0.000448253 6 6 0.000419957 0.003232378 0.000644868 7 1 -0.000229871 -0.000234435 -0.000448265 8 6 0.017286708 0.007002382 0.006927591 9 1 -0.000504538 0.000056226 -0.000663881 10 1 0.001226428 0.000539042 0.000697802 11 6 -0.018581948 0.002844769 -0.007355412 12 1 0.000204705 -0.000099166 -0.000002279 13 1 0.000178592 -0.000094372 0.000199646 14 6 -0.018582003 -0.002845252 -0.007355466 15 1 0.000178571 0.000094376 0.000199640 16 1 0.000204713 0.000099167 -0.000002272 ------------------------------------------------------------------- Cartesian Forces: Max 0.018582003 RMS 0.005837378 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 = 0.000010753 at pt 45 Maximum DWI gradient std dev = 0.011159208 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78349 # 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 0.421136 -1.434415 0.537080 2 1 0 0.000996 -1.034619 1.454122 3 1 0 0.281744 -2.500694 0.429879 4 6 0 1.231864 -0.722803 -0.275607 5 1 0 1.805637 -1.212529 -1.063190 6 6 0 1.231846 0.722831 -0.275605 7 1 0 1.805608 1.212574 -1.063186 8 6 0 0.421099 1.434422 0.537083 9 1 0 0.000969 1.034614 1.454124 10 1 0 0.281682 2.500698 0.429884 11 6 0 -1.552289 -0.671996 -0.277241 12 1 0 -1.989304 -1.255074 0.523343 13 1 0 -1.297734 -1.251181 -1.156422 14 6 0 -1.552303 0.671963 -0.277244 15 1 0 -1.297760 1.251149 -1.156428 16 1 0 -1.989332 1.255035 0.523336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085044 0.000000 3 H 1.080681 1.810323 0.000000 4 C 1.350605 2.145747 2.135728 0.000000 5 H 2.127661 3.102458 2.492163 1.090566 0.000000 6 C 2.443650 2.756009 3.433878 1.445634 2.166829 7 H 3.388830 3.826662 4.282495 2.166829 2.425103 8 C 2.868838 2.667136 3.939042 2.443650 3.388830 9 H 2.667136 2.069233 3.691383 2.756009 3.826663 10 H 3.939042 3.691384 5.001392 3.433878 4.282495 11 C 2.266893 2.354104 2.684740 2.784617 3.490782 12 H 2.417141 2.208222 2.591903 3.361184 4.113450 13 H 2.419925 2.923789 2.563666 2.730180 3.105012 14 C 2.999069 2.884924 3.732225 3.113994 3.929985 15 H 3.610378 3.704926 4.368927 3.327360 3.963518 16 H 3.611604 3.173371 4.389991 3.863451 4.796637 6 7 8 9 10 6 C 0.000000 7 H 1.090566 0.000000 8 C 1.350605 2.127661 0.000000 9 H 2.145747 3.102458 1.085044 0.000000 10 H 2.135728 2.492162 1.080681 1.810323 0.000000 11 C 3.113993 3.929986 2.999064 2.884918 3.732220 12 H 3.863449 4.796636 3.611596 3.173359 4.389981 13 H 3.327362 3.963523 3.610376 3.704921 4.368927 14 C 2.784614 3.490778 2.266890 2.354103 2.684735 15 H 2.730178 3.105008 2.419927 2.923793 2.563669 16 H 3.361181 4.113445 2.417136 2.208223 2.591894 11 12 13 14 15 11 C 0.000000 12 H 1.082541 0.000000 13 H 1.083150 1.816562 0.000000 14 C 1.343959 2.131990 2.129846 0.000000 15 H 2.129846 3.095322 2.502330 1.083150 0.000000 16 H 2.131990 2.510109 3.095322 1.082542 1.816562 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): 4.3079039 3.6792177 2.3651815 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 143.2276150543 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.103399014513 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=9.20D-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 0.017518160 -0.007286385 0.007297377 2 1 -0.000293703 -0.000180996 -0.000528422 3 1 0.001538611 -0.000615679 0.000828193 4 6 0.000807593 -0.002654732 0.000422666 5 1 -0.000155224 0.000227696 -0.000407953 6 6 0.000807583 0.002654774 0.000422656 7 1 -0.000155218 -0.000227701 -0.000407960 8 6 0.017518147 0.007286817 0.007297479 9 1 -0.000293695 0.000180990 -0.000528416 10 1 0.001538592 0.000615714 0.000828192 11 6 -0.019259523 0.002088576 -0.007594485 12 1 -0.000077945 -0.000093530 -0.000105495 13 1 -0.000077917 -0.000087266 0.000088102 14 6 -0.019259586 -0.002089064 -0.007594539 15 1 -0.000077936 0.000087262 0.000088097 16 1 -0.000077936 0.000093525 -0.000105491 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259586 RMS 0.005979833 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 = 0.000006168 at pt 34 Maximum DWI gradient std dev = 0.007658402 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04469 # 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 0.437559 -1.441194 0.543844 2 1 0 -0.001622 -1.036935 1.449606 3 1 0 0.300249 -2.507742 0.439524 4 6 0 1.232681 -0.725163 -0.275211 5 1 0 1.804357 -1.210137 -1.067569 6 6 0 1.232663 0.725192 -0.275209 7 1 0 1.804328 1.210181 -1.067566 8 6 0 0.437522 1.441201 0.543847 9 1 0 -0.001649 1.036930 1.449607 10 1 0 0.300188 2.507746 0.439530 11 6 0 -1.570399 -0.670050 -0.284360 12 1 0 -1.991637 -1.256369 0.522020 13 1 0 -1.299647 -1.252430 -1.156335 14 6 0 -1.570413 0.670016 -0.284363 15 1 0 -1.299673 1.252398 -1.156341 16 1 0 -1.991665 1.256330 0.522013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084763 0.000000 3 H 1.080398 1.809603 0.000000 4 C 1.347505 2.143758 2.134915 0.000000 5 H 2.125600 3.102858 2.493482 1.090800 0.000000 6 C 2.448727 2.757451 3.439782 1.450354 2.167986 7 H 3.390352 3.827158 4.284452 2.167986 2.420318 8 C 2.882395 2.674773 3.952705 2.448727 3.390352 9 H 2.674773 2.073865 3.698122 2.757451 3.827158 10 H 3.952706 3.698122 5.015488 3.439782 4.284451 11 C 2.304881 2.366918 2.720375 2.803636 3.506292 12 H 2.436314 2.206519 2.612562 3.363626 4.115641 13 H 2.438057 2.919286 2.585003 2.732595 3.105561 14 C 3.029040 2.895071 3.757863 3.131125 3.941758 15 H 3.628228 3.703638 4.386933 3.331659 3.963200 16 H 3.630185 3.174865 4.407711 3.867594 4.797918 6 7 8 9 10 6 C 0.000000 7 H 1.090800 0.000000 8 C 1.347505 2.125600 0.000000 9 H 2.143758 3.102858 1.084763 0.000000 10 H 2.134915 2.493481 1.080399 1.809603 0.000000 11 C 3.131124 3.941759 3.029035 2.895065 3.757858 12 H 3.867592 4.797916 3.630176 3.174853 4.407701 13 H 3.331661 3.963205 3.628226 3.703634 4.386933 14 C 2.803634 3.506289 2.304878 2.366918 2.720371 15 H 2.732593 3.105557 2.438059 2.919291 2.585006 16 H 3.363623 4.115635 2.436310 2.206520 2.612553 11 12 13 14 15 11 C 0.000000 12 H 1.082340 0.000000 13 H 1.082965 1.815417 0.000000 14 C 1.340066 2.130409 2.128250 0.000000 15 H 2.128250 3.096711 2.504828 1.082965 0.000000 16 H 2.130409 2.512699 3.096711 1.082340 1.815417 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): 4.2797528 3.6249231 2.3386505 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 142.9306621366 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000421 0.000000 -0.000025 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) = 0.100218843945 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=2.40D-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=2.72D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.40D-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 0.016866541 -0.007042180 0.007167736 2 1 -0.000087729 -0.000289104 -0.000377916 3 1 0.001750838 -0.000638986 0.000895857 4 6 0.001063784 -0.002057984 0.000276016 5 1 -0.000082551 0.000211480 -0.000345701 6 6 0.001063773 0.002058024 0.000276010 7 1 -0.000082545 -0.000211483 -0.000345707 8 6 0.016866518 0.007042598 0.007167832 9 1 -0.000087723 0.000289104 -0.000377913 10 1 0.001750821 0.000639025 0.000895860 11 6 -0.018869981 0.001447472 -0.007404637 12 1 -0.000331280 -0.000081910 -0.000196809 13 1 -0.000309567 -0.000074300 -0.000014563 14 6 -0.018870044 -0.001447947 -0.007404691 15 1 -0.000309583 0.000074291 -0.000014570 16 1 -0.000331272 0.000081900 -0.000196804 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870044 RMS 0.005805299 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= -0.0001503185 Current lowest Hessian eigenvalue = 0.0000209907 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003507 at pt 34 Maximum DWI gradient std dev = 0.005492416 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30593 # 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 0.453719 -1.447856 0.550634 2 1 0 -0.002051 -1.040517 1.446418 3 1 0 0.321393 -2.515153 0.450040 4 6 0 1.233755 -0.727023 -0.274933 5 1 0 1.803793 -1.207836 -1.071343 6 6 0 1.233738 0.727051 -0.274931 7 1 0 1.803764 1.207881 -1.071339 8 6 0 0.453683 1.447864 0.550637 9 1 0 -0.002078 1.040512 1.446420 10 1 0 0.321331 2.515158 0.450045 11 6 0 -1.588532 -0.668652 -0.291449 12 1 0 -1.996643 -1.257471 0.519584 13 1 0 -1.304091 -1.253470 -1.157197 14 6 0 -1.588546 0.668618 -0.291452 15 1 0 -1.304117 1.253437 -1.157203 16 1 0 -1.996671 1.257432 0.519577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084473 0.000000 3 H 1.080164 1.808850 0.000000 4 C 1.345220 2.142089 2.134339 0.000000 5 H 2.123939 3.102933 2.494232 1.091052 0.000000 6 C 2.453611 2.759441 3.445264 1.454074 2.168646 7 H 3.392102 3.828233 4.286374 2.168646 2.415717 8 C 2.895719 2.683683 3.966500 2.453611 3.392102 9 H 2.683683 2.081029 3.706772 2.759441 3.828233 10 H 3.966500 3.706772 5.030312 3.445265 4.286374 11 C 2.342445 2.382307 2.758112 2.822939 3.522332 12 H 2.457943 2.210087 2.638161 3.368695 4.120294 13 H 2.458529 2.918813 2.610987 2.737919 3.109405 14 C 3.059316 2.908316 3.786037 3.148566 3.954399 15 H 3.647421 3.706271 4.407696 3.337876 3.965394 16 H 3.650199 3.180898 4.428392 3.873624 4.801260 6 7 8 9 10 6 C 0.000000 7 H 1.091052 0.000000 8 C 1.345221 2.123939 0.000000 9 H 2.142089 3.102932 1.084473 0.000000 10 H 2.134339 2.494232 1.080164 1.808850 0.000000 11 C 3.148566 3.954400 3.059312 2.908310 3.786032 12 H 3.873621 4.801259 3.650191 3.180886 4.428382 13 H 3.337878 3.965398 3.647419 3.706266 4.407696 14 C 2.822937 3.522328 2.342442 2.382307 2.758108 15 H 2.737918 3.109401 2.458532 2.918817 2.610990 16 H 3.368692 4.120289 2.457938 2.210089 2.638152 11 12 13 14 15 11 C 0.000000 12 H 1.082144 0.000000 13 H 1.082791 1.814177 0.000000 14 C 1.337271 2.129352 2.127169 0.000000 15 H 2.127169 3.097719 2.506907 1.082791 0.000000 16 H 2.129352 2.514902 3.097719 1.082144 1.814177 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): 4.2516698 3.5696678 2.3116818 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 142.6156142027 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.971584980568E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=2.71D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.10D-09 Max=4.14D-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 0.015790072 -0.006504933 0.006751460 2 1 0.000077823 -0.000366915 -0.000242600 3 1 0.001863901 -0.000621042 0.000909598 4 6 0.001209833 -0.001550293 0.000205345 5 1 -0.000023306 0.000192155 -0.000281367 6 6 0.001209827 0.001550331 0.000205340 7 1 -0.000023301 -0.000192157 -0.000281372 8 6 0.015790042 0.006505325 0.006751545 9 1 0.000077825 0.000366917 -0.000242596 10 1 0.001863886 0.000621084 0.000909602 11 6 -0.017909354 0.000985101 -0.006984522 12 1 -0.000524620 -0.000069324 -0.000262903 13 1 -0.000484295 -0.000060627 -0.000095026 14 6 -0.017909413 -0.000985548 -0.006984570 15 1 -0.000484308 0.000060614 -0.000095033 16 1 -0.000524613 0.000069310 -0.000262901 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909413 RMS 0.005466699 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 = 0.004118839 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56719 # 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 0.469641 -1.454305 0.557367 2 1 0 -0.000656 -1.045158 1.444416 3 1 0 0.344733 -2.522711 0.461142 4 6 0 1.235032 -0.728492 -0.274704 5 1 0 1.803825 -1.205616 -1.074576 6 6 0 1.235014 0.728520 -0.274702 7 1 0 1.803796 1.205661 -1.074573 8 6 0 0.469605 1.454313 0.557370 9 1 0 -0.000683 1.045152 1.444418 10 1 0 0.344671 2.522717 0.461147 11 6 0 -1.606646 -0.667629 -0.298482 12 1 0 -2.003946 -1.258413 0.516235 13 1 0 -1.310662 -1.254336 -1.158868 14 6 0 -1.606660 0.667595 -0.298486 15 1 0 -1.310688 1.254303 -1.158874 16 1 0 -2.003974 1.258374 0.516228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084176 0.000000 3 H 1.079979 1.808117 0.000000 4 C 1.343492 2.140695 2.133853 0.000000 5 H 2.122530 3.102776 2.494418 1.091315 0.000000 6 C 2.458223 2.761916 3.450301 1.457012 2.168923 7 H 3.393909 3.829822 4.288129 2.168923 2.411277 8 C 2.908618 2.693576 3.980148 2.458223 3.393909 9 H 2.693576 2.090310 3.716960 2.761917 3.829822 10 H 3.980148 3.716961 5.045428 3.450301 4.288128 11 C 2.379559 2.399880 2.797541 2.842429 3.538794 12 H 2.481672 2.218145 2.667916 3.376000 4.127055 13 H 2.480913 2.921807 2.640746 2.745691 3.116008 14 C 3.089655 2.924119 3.816152 3.166202 3.967700 15 H 3.667644 3.712253 4.430655 3.345732 3.969698 16 H 3.671388 3.190779 4.451524 3.881284 4.806375 6 7 8 9 10 6 C 0.000000 7 H 1.091315 0.000000 8 C 1.343492 2.122530 0.000000 9 H 2.140695 3.102776 1.084176 0.000000 10 H 2.133853 2.494418 1.079979 1.808117 0.000000 11 C 3.166202 3.967701 3.089650 2.924113 3.816148 12 H 3.881282 4.806374 3.671380 3.190768 4.451514 13 H 3.345734 3.969702 3.667642 3.712248 4.430655 14 C 2.842427 3.538790 2.379556 2.399880 2.797537 15 H 2.745689 3.116005 2.480915 2.921812 2.640749 16 H 3.375997 4.127049 2.481668 2.218147 2.667907 11 12 13 14 15 11 C 0.000000 12 H 1.081959 0.000000 13 H 1.082633 1.812906 0.000000 14 C 1.335224 2.128641 2.126426 0.000000 15 H 2.126426 3.098441 2.508638 1.082633 0.000000 16 H 2.128641 2.516788 3.098441 1.081959 1.812906 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): 4.2242330 3.5140258 2.2845706 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 142.2891299174 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.942800398383E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=1.90D-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 0.014529578 -0.005834316 0.006195233 2 1 0.000196752 -0.000412853 -0.000133377 3 1 0.001890088 -0.000574752 0.000882334 4 6 0.001285434 -0.001149071 0.000185838 5 1 0.000020156 0.000172564 -0.000224164 6 6 0.001285433 0.001149109 0.000185835 7 1 0.000020161 -0.000172565 -0.000224168 8 6 0.014529546 0.005834675 0.006195307 9 1 0.000196750 0.000412858 -0.000133374 10 1 0.001890075 0.000574796 0.000882338 11 6 -0.016668624 0.000669517 -0.006452078 12 1 -0.000655097 -0.000057445 -0.000302714 13 1 -0.000598239 -0.000048126 -0.000151088 14 6 -0.016668673 -0.000669930 -0.006452118 15 1 -0.000598250 0.000048110 -0.000151094 16 1 -0.000655090 0.000057429 -0.000302712 ------------------------------------------------------------------- Cartesian Forces: Max 0.016668673 RMS 0.005051221 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 = 0.003252482 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82847 # 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 0.485355 -1.460488 0.563999 2 1 0 0.002237 -1.050643 1.443436 3 1 0 0.369806 -2.530230 0.472577 4 6 0 1.236489 -0.729655 -0.274476 5 1 0 1.804340 -1.203464 -1.077354 6 6 0 1.236471 0.729684 -0.274475 7 1 0 1.804311 1.203509 -1.077351 8 6 0 0.485319 1.460496 0.564002 9 1 0 0.002210 1.050638 1.443437 10 1 0 0.369744 2.530236 0.472582 11 6 0 -1.624734 -0.666864 -0.305448 12 1 0 -2.013193 -1.259222 0.512157 13 1 0 -1.318969 -1.255058 -1.161209 14 6 0 -1.624748 0.666829 -0.305451 15 1 0 -1.318995 1.255025 -1.161215 16 1 0 -2.013221 1.259183 0.512150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083875 0.000000 3 H 1.079841 1.807443 0.000000 4 C 1.342147 2.139540 2.133377 0.000000 5 H 2.121278 3.102468 2.494089 1.091587 0.000000 6 C 2.462532 2.764799 3.454885 1.459339 2.168906 7 H 3.395667 3.831845 4.289625 2.168906 2.406973 8 C 2.920984 2.704181 3.993444 2.462532 3.395667 9 H 2.704181 2.101281 3.728312 2.764799 3.831845 10 H 3.993444 3.728312 5.060465 3.454885 4.289625 11 C 2.416248 2.419280 2.838247 2.862079 3.555605 12 H 2.507177 2.229965 2.701057 3.385212 4.135603 13 H 2.504821 2.927719 2.673439 2.755486 3.124860 14 C 3.119929 2.942005 3.847695 3.183991 3.981517 15 H 3.688638 3.721016 4.455275 3.354960 3.975729 16 H 3.693532 3.203851 4.476609 3.890356 4.812995 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 C 1.342147 2.121278 0.000000 9 H 2.139540 3.102468 1.083875 0.000000 10 H 2.133377 2.494089 1.079841 1.807443 0.000000 11 C 3.183991 3.981517 3.119925 2.941999 3.847690 12 H 3.890353 4.812994 3.693524 3.203839 4.476600 13 H 3.354961 3.975734 3.688637 3.721011 4.455274 14 C 2.862077 3.555602 2.416245 2.419280 2.838243 15 H 2.755485 3.124856 2.504824 2.927724 2.673442 16 H 3.385209 4.135597 2.507173 2.229966 2.701048 11 12 13 14 15 11 C 0.000000 12 H 1.081789 0.000000 13 H 1.082493 1.811661 0.000000 14 C 1.333692 2.128155 2.125904 0.000000 15 H 2.125904 3.098955 2.510082 1.082493 0.000000 16 H 2.128155 2.518405 3.098955 1.081789 1.811661 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): 4.1977945 3.4583588 2.2574966 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 141.9559587420 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.916146799567E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=5.66D-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=2.53D-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 0.013213112 -0.005125986 0.005587790 2 1 0.000275443 -0.000430783 -0.000050717 3 1 0.001846259 -0.000511489 0.000826918 4 6 0.001322146 -0.000843126 0.000194914 5 1 0.000049342 0.000153765 -0.000177097 6 6 0.001322147 0.000843162 0.000194912 7 1 0.000049346 -0.000153765 -0.000177101 8 6 0.013213080 0.005126310 0.005587853 9 1 0.000275440 0.000430790 -0.000050713 10 1 0.001846249 0.000511532 0.000826922 11 6 -0.015314620 0.000457043 -0.005875730 12 1 -0.000731662 -0.000046670 -0.000320550 13 1 -0.000659979 -0.000037354 -0.000185542 14 6 -0.015314659 -0.000457419 -0.005875762 15 1 -0.000659988 0.000037337 -0.000185547 16 1 -0.000731657 0.000046653 -0.000320550 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314659 RMS 0.004608158 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 = 0.002727310 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08976 # 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 0.500892 -1.466376 0.570511 2 1 0 0.006375 -1.056770 1.443328 3 1 0 0.396159 -2.537554 0.484132 4 6 0 1.238125 -0.730578 -0.274219 5 1 0 1.805240 -1.201371 -1.079763 6 6 0 1.238107 0.730607 -0.274218 7 1 0 1.805211 1.201416 -1.079760 8 6 0 0.500856 1.466385 0.570514 9 1 0 0.006348 1.056765 1.443329 10 1 0 0.396096 2.537561 0.484138 11 6 0 -1.642812 -0.666278 -0.312343 12 1 0 -2.024091 -1.259915 0.507507 13 1 0 -1.328679 -1.255660 -1.164092 14 6 0 -1.642827 0.666243 -0.312346 15 1 0 -1.328705 1.255626 -1.164098 16 1 0 -2.024119 1.259875 0.507500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083574 0.000000 3 H 1.079747 1.806851 0.000000 4 C 1.341074 2.138592 2.132877 0.000000 5 H 2.120131 3.102065 2.493324 1.091864 0.000000 6 C 2.466533 2.768003 3.459024 1.461186 2.168659 7 H 3.397315 3.834212 4.290814 2.168659 2.402787 8 C 2.932760 2.715257 4.006239 2.466533 3.397315 9 H 2.715257 2.113534 3.740473 2.768003 3.834212 10 H 4.006239 3.740473 5.075115 3.459024 4.290813 11 C 2.452561 2.440222 2.879835 2.881907 3.572719 12 H 2.534194 2.244955 2.736881 3.396078 4.145676 13 H 2.529936 2.936079 2.708313 2.766959 3.135522 14 C 3.150084 2.961592 3.880226 3.201943 3.995756 15 H 3.710201 3.732062 4.481075 3.365339 3.983159 16 H 3.716463 3.219553 4.503194 3.900669 4.820905 6 7 8 9 10 6 C 0.000000 7 H 1.091864 0.000000 8 C 1.341074 2.120131 0.000000 9 H 2.138592 3.102065 1.083574 0.000000 10 H 2.132877 2.493324 1.079747 1.806851 0.000000 11 C 3.201943 3.995757 3.150080 2.961586 3.880221 12 H 3.900667 4.820904 3.716455 3.219542 4.503185 13 H 3.365341 3.983164 3.710199 3.732057 4.481075 14 C 2.881905 3.572716 2.452559 2.440222 2.879831 15 H 2.766958 3.135519 2.529939 2.936084 2.708316 16 H 3.396075 4.145670 2.534189 2.244956 2.736872 11 12 13 14 15 11 C 0.000000 12 H 1.081633 0.000000 13 H 1.082371 1.810486 0.000000 14 C 1.332521 2.127816 2.125528 0.000000 15 H 2.125528 3.099318 2.511286 1.082371 0.000000 16 H 2.127816 2.519789 3.099318 1.081633 1.810486 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): 4.1725578 3.4028750 2.2305596 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 141.6193299176 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.891756303494E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=5.26D-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=3.29D-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 0.011909025 -0.004432195 0.004978616 2 1 0.000323723 -0.000426285 0.000009389 3 1 0.001749809 -0.000440258 0.000754198 4 6 0.001340093 -0.000614685 0.000217253 5 1 0.000067021 0.000136034 -0.000140092 6 6 0.001340096 0.000614720 0.000217252 7 1 0.000067025 -0.000136034 -0.000140094 8 6 0.011908993 0.004432486 0.004978669 9 1 0.000323719 0.000426293 0.000009393 10 1 0.001749801 0.000440299 0.000754203 11 6 -0.013941615 0.000313409 -0.005294563 12 1 -0.000766420 -0.000037086 -0.000322006 13 1 -0.000681602 -0.000028391 -0.000202808 14 6 -0.013941643 -0.000313749 -0.005294589 15 1 -0.000681609 0.000028373 -0.000202813 16 1 -0.000766416 0.000037068 -0.000322006 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941643 RMS 0.004164985 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 = 0.002442533 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35107 # 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 0.516278 -1.471951 0.576895 2 1 0 0.011588 -1.063347 1.443972 3 1 0 0.423360 -2.544562 0.495632 4 6 0 1.239958 -0.731313 -0.273912 5 1 0 1.806443 -1.199332 -1.081887 6 6 0 1.239940 0.731342 -0.273910 7 1 0 1.806414 1.199377 -1.081884 8 6 0 0.516241 1.471961 0.576898 9 1 0 0.011561 1.063342 1.443974 10 1 0 0.423297 2.544569 0.495638 11 6 0 -1.660909 -0.665822 -0.319169 12 1 0 -2.036414 -1.260501 0.502404 13 1 0 -1.339525 -1.256161 -1.167409 14 6 0 -1.660923 0.665785 -0.319173 15 1 0 -1.339551 1.256128 -1.167415 16 1 0 -2.036442 1.260461 0.502397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083279 0.000000 3 H 1.079690 1.806351 0.000000 4 C 1.340199 2.137818 2.132347 0.000000 5 H 2.119058 3.101607 2.492214 1.092141 0.000000 6 C 2.470234 2.771439 3.462736 1.462654 2.168238 7 H 3.398823 3.836831 4.291675 2.168238 2.398710 8 C 2.943912 2.726587 4.018418 2.470234 3.398823 9 H 2.726587 2.126688 3.753118 2.771439 3.836831 10 H 4.018418 3.753118 5.089130 3.462736 4.291675 11 C 2.488557 2.462506 2.921941 2.901959 3.590111 12 H 2.562517 2.262682 2.774769 3.408419 4.157075 13 H 2.556006 2.946522 2.744712 2.779844 3.147643 14 C 3.180104 2.982595 3.913371 3.220100 4.010365 15 H 3.732176 3.744981 4.507640 3.376705 3.991726 16 H 3.740054 3.237448 4.530879 3.912111 4.829938 6 7 8 9 10 6 C 0.000000 7 H 1.092141 0.000000 8 C 1.340199 2.119058 0.000000 9 H 2.137818 3.101607 1.083279 0.000000 10 H 2.132347 2.492213 1.079690 1.806351 0.000000 11 C 3.220099 4.010365 3.180100 2.982589 3.913366 12 H 3.912109 4.829938 3.740046 3.237437 4.530870 13 H 3.376706 3.991731 3.732174 3.744976 4.507640 14 C 2.901957 3.590108 2.488555 2.462507 2.921937 15 H 2.779843 3.147639 2.556009 2.946527 2.744715 16 H 3.408416 4.157069 2.562513 2.262684 2.774761 11 12 13 14 15 11 C 0.000000 12 H 1.081494 0.000000 13 H 1.082266 1.809406 0.000000 14 C 1.331607 2.127572 2.125248 0.000000 15 H 2.125248 3.099570 2.512289 1.082266 0.000000 16 H 2.127572 2.520962 3.099570 1.081495 1.809406 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): 4.1486399 3.3476791 2.2038084 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 141.2813717404 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.869650747928E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=2.05D-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 0.010653460 -0.003778670 0.004393733 2 1 0.000350646 -0.000404982 0.000052006 3 1 0.001616615 -0.000367763 0.000672521 4 6 0.001350597 -0.000446513 0.000243434 5 1 0.000076020 0.000119346 -0.000111780 6 6 0.001350601 0.000446548 0.000243435 7 1 0.000076023 -0.000119346 -0.000111782 8 6 0.010653430 0.003778929 0.004393777 9 1 0.000350641 0.000404990 0.000052009 10 1 0.001616609 0.000367802 0.000672524 11 6 -0.012602132 0.000215297 -0.004730485 12 1 -0.000770618 -0.000028744 -0.000312218 13 1 -0.000674560 -0.000021132 -0.000207223 14 6 -0.012602152 -0.000215603 -0.004730505 15 1 -0.000674566 0.000021114 -0.000207228 16 1 -0.000770614 0.000028726 -0.000312219 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602152 RMS 0.003736725 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 = 0.002327021 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61238 # 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 0.531532 -1.477201 0.583151 2 1 0 0.017776 -1.070196 1.445284 3 1 0 0.451002 -2.551155 0.506933 4 6 0 1.242020 -0.731897 -0.273539 5 1 0 1.807883 -1.197351 -1.083801 6 6 0 1.242002 0.731926 -0.273538 7 1 0 1.807855 1.197396 -1.083798 8 6 0 0.531496 1.477211 0.583154 9 1 0 0.017749 1.070191 1.445286 10 1 0 0.450940 2.551163 0.506938 11 6 0 -1.679057 -0.665460 -0.325930 12 1 0 -2.049995 -1.260990 0.496940 13 1 0 -1.351301 -1.256578 -1.171068 14 6 0 -1.679072 0.665423 -0.325933 15 1 0 -1.351328 1.256544 -1.171075 16 1 0 -2.050023 1.260949 0.496933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082992 0.000000 3 H 1.079662 1.805943 0.000000 4 C 1.339473 2.137188 2.131794 0.000000 5 H 2.118046 3.101117 2.490852 1.092416 0.000000 6 C 2.473647 2.775018 3.466041 1.463824 2.167685 7 H 3.400175 3.839611 4.292214 2.167685 2.394746 8 C 2.954412 2.737966 4.029891 2.473647 3.400175 9 H 2.737966 2.140388 3.765948 2.775018 3.839611 10 H 4.029891 3.765948 5.102318 3.466041 4.292214 11 C 2.524294 2.486012 2.964230 2.922302 3.607774 12 H 2.592000 2.282857 2.814181 3.422125 4.169654 13 H 2.582832 2.958785 2.782070 2.793951 3.160945 14 C 3.209991 3.004809 3.946804 3.238522 4.025313 15 H 3.754442 3.759455 4.534609 3.388941 4.001229 16 H 3.764217 3.257207 4.559317 3.924616 4.839979 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 C 1.339473 2.118046 0.000000 9 H 2.137188 3.101117 1.082992 0.000000 10 H 2.131794 2.490852 1.079662 1.805943 0.000000 11 C 3.238521 4.025314 3.209987 3.004803 3.946799 12 H 3.924614 4.839979 3.764209 3.257197 4.559307 13 H 3.388943 4.001234 3.754441 3.759450 4.534608 14 C 2.922300 3.607771 2.524292 2.486012 2.964227 15 H 2.793950 3.160941 2.582835 2.958791 2.782074 16 H 3.422122 4.169648 2.591995 2.282858 2.814172 11 12 13 14 15 11 C 0.000000 12 H 1.081372 0.000000 13 H 1.082175 1.808437 0.000000 14 C 1.330883 2.127386 2.125036 0.000000 15 H 2.125036 3.099740 2.513123 1.082175 0.000000 16 H 2.127386 2.521939 3.099740 1.081372 1.808437 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): 4.1261132 3.2928107 2.1772621 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 140.9434661756 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.849782089660E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-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=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.62D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.55D-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 0.009465124 -0.003176300 0.003846011 2 1 0.000363046 -0.000371803 0.000081699 3 1 0.001460335 -0.000298657 0.000587959 4 6 0.001358911 -0.000324027 0.000267924 5 1 0.000078891 0.000103584 -0.000090496 6 6 0.001358916 0.000324061 0.000267925 7 1 0.000078893 -0.000103582 -0.000090497 8 6 0.009465097 0.003176528 0.003846047 9 1 0.000363042 0.000371812 0.000081702 10 1 0.001460331 0.000298691 0.000587963 11 6 -0.011324842 0.000147548 -0.004195371 12 1 -0.000753308 -0.000021672 -0.000295245 13 1 -0.000648136 -0.000015405 -0.000202493 14 6 -0.011324855 -0.000147822 -0.004195388 15 1 -0.000648141 0.000015388 -0.000202497 16 1 -0.000753304 0.000021654 -0.000295245 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324855 RMS 0.003331380 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 = 0.002320847 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87369 # 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 0.546668 -1.482109 0.589279 2 1 0 0.024896 -1.077148 1.447208 3 1 0 0.478704 -2.557260 0.517912 4 6 0 1.244351 -0.732363 -0.273091 5 1 0 1.809510 -1.195434 -1.085570 6 6 0 1.244333 0.732393 -0.273089 7 1 0 1.809482 1.195479 -1.085566 8 6 0 0.546631 1.482119 0.589282 9 1 0 0.024869 1.077143 1.447210 10 1 0 0.478642 2.557268 0.517917 11 6 0 -1.697295 -0.665169 -0.332628 12 1 0 -2.064714 -1.261389 0.491180 13 1 0 -1.363853 -1.256926 -1.174993 14 6 0 -1.697309 0.665132 -0.332632 15 1 0 -1.363880 1.256891 -1.174999 16 1 0 -2.064742 1.261348 0.491174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082720 0.000000 3 H 1.079658 1.805621 0.000000 4 C 1.338865 2.136674 2.131231 0.000000 5 H 2.117090 3.100613 2.489330 1.092686 0.000000 6 C 2.476778 2.778648 3.468960 1.464756 2.167041 7 H 3.401365 3.842463 4.292454 2.167041 2.390913 8 C 2.964227 2.749198 4.040580 2.476778 3.401365 9 H 2.749198 2.154291 3.778683 2.778648 3.842463 10 H 4.040580 3.778683 5.114528 3.468960 4.292454 11 C 2.559819 2.510675 3.006393 2.943015 3.625712 12 H 2.622529 2.305300 2.854641 3.437134 4.183313 13 H 2.610259 2.972690 2.819896 2.809149 3.175218 14 C 3.239753 3.028096 3.980235 3.257285 4.040595 15 H 3.776902 3.775236 4.561668 3.401976 4.011521 16 H 3.788884 3.278590 4.588202 3.938157 4.850951 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 C 1.338865 2.117090 0.000000 9 H 2.136674 3.100613 1.082720 0.000000 10 H 2.131231 2.489330 1.079658 1.805621 0.000000 11 C 3.257284 4.040595 3.239749 3.028090 3.980230 12 H 3.938155 4.850951 3.788876 3.278579 4.588193 13 H 3.401977 4.011526 3.776901 3.775232 4.561667 14 C 2.943013 3.625708 2.559817 2.510675 3.006389 15 H 2.809148 3.175215 2.610262 2.972695 2.819899 16 H 3.437131 4.183307 2.622525 2.305301 2.854632 11 12 13 14 15 11 C 0.000000 12 H 1.081266 0.000000 13 H 1.082099 1.807584 0.000000 14 C 1.330302 2.127237 2.124870 0.000000 15 H 2.124870 3.099848 2.513817 1.082099 0.000000 16 H 2.127237 2.522737 3.099848 1.081266 1.807584 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): 4.1050330 3.2382719 2.1509247 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 140.6065232546 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.832057106424E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-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 0.008353345 -0.002628618 0.003341352 2 1 0.000365471 -0.000330837 0.000101908 3 1 0.001292265 -0.000235919 0.000504844 4 6 0.001366617 -0.000235349 0.000287374 5 1 0.000077657 0.000088653 -0.000074564 6 6 0.001366623 0.000235383 0.000287376 7 1 0.000077659 -0.000088652 -0.000074564 8 6 0.008353319 0.002628818 0.003341381 9 1 0.000365466 0.000330846 0.000101911 10 1 0.001292261 0.000235950 0.000504847 11 6 -0.010124708 0.000100366 -0.003695355 12 1 -0.000721303 -0.000015857 -0.000274032 13 1 -0.000609327 -0.000010992 -0.000191538 14 6 -0.010124714 -0.000100610 -0.003695366 15 1 -0.000609330 0.000010977 -0.000191540 16 1 -0.000721301 0.000015840 -0.000274032 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124714 RMS 0.002953044 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 = 0.002372599 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13500 # 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 0.561689 -1.486651 0.595280 2 1 0 0.032942 -1.084034 1.449711 3 1 0 0.506107 -2.562819 0.528469 4 6 0 1.247000 -0.732735 -0.272559 5 1 0 1.811287 -1.193598 -1.087247 6 6 0 1.246982 0.732764 -0.272557 7 1 0 1.811259 1.193642 -1.087244 8 6 0 0.561652 1.486661 0.595283 9 1 0 0.032914 1.084029 1.449713 10 1 0 0.506044 2.562828 0.528475 11 6 0 -1.715658 -0.664934 -0.339266 12 1 0 -2.080487 -1.261705 0.485174 13 1 0 -1.377060 -1.257215 -1.179117 14 6 0 -1.715672 0.664896 -0.339269 15 1 0 -1.377087 1.257181 -1.179123 16 1 0 -2.080515 1.261664 0.485168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082464 0.000000 3 H 1.079671 1.805375 0.000000 4 C 1.338351 2.136250 2.130674 0.000000 5 H 2.116193 3.100109 2.487730 1.092946 0.000000 6 C 2.479631 2.782240 3.471514 1.465500 2.166341 7 H 3.402394 3.845304 4.292429 2.166341 2.387240 8 C 2.973312 2.760082 4.050412 2.479631 3.402394 9 H 2.760082 2.168063 3.791055 2.782240 3.845304 10 H 4.050412 3.791056 5.125646 3.471514 4.292429 11 C 2.595169 2.536471 3.048142 2.964185 3.643941 12 H 2.654019 2.329910 2.895728 3.453425 4.197983 13 H 2.638156 2.988115 2.857755 2.825353 3.190305 14 C 3.269390 3.052353 4.013405 3.276470 4.056220 15 H 3.799469 3.792128 4.588538 3.415766 4.022497 16 H 3.814001 3.301415 4.617267 3.952738 4.862810 6 7 8 9 10 6 C 0.000000 7 H 1.092946 0.000000 8 C 1.338351 2.116193 0.000000 9 H 2.136250 3.100109 1.082464 0.000000 10 H 2.130674 2.487730 1.079671 1.805375 0.000000 11 C 3.276469 4.056220 3.269386 3.052347 4.013400 12 H 3.952736 4.862810 3.813993 3.301405 4.617258 13 H 3.415768 4.022502 3.799468 3.792123 4.588538 14 C 2.964183 3.643938 2.595167 2.536471 3.048139 15 H 2.825352 3.190302 2.638160 2.988121 2.857759 16 H 3.453421 4.197977 2.654015 2.329911 2.895719 11 12 13 14 15 11 C 0.000000 12 H 1.081174 0.000000 13 H 1.082033 1.806847 0.000000 14 C 1.329830 2.127109 2.124739 0.000000 15 H 2.124739 3.099911 2.514396 1.082033 0.000000 16 H 2.127109 2.523370 3.099911 1.081175 1.806847 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): 4.0854536 3.1840471 2.1247952 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 140.2711854463 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000335 0.000000 0.000046 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) = 0.816353189880E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=6.52D-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 0.007322504 -0.002135849 0.002881937 2 1 0.000360651 -0.000285438 0.000114949 3 1 0.001121590 -0.000181245 0.000426260 4 6 0.001372834 -0.000171315 0.000299814 5 1 0.000073974 0.000074518 -0.000062503 6 6 0.001372840 0.000171349 0.000299817 7 1 0.000073976 -0.000074516 -0.000062504 8 6 0.007322483 0.002136024 0.002881960 9 1 0.000360646 0.000285447 0.000114951 10 1 0.001121588 0.000181271 0.000426263 11 6 -0.009008723 0.000067360 -0.003233235 12 1 -0.000679597 -0.000011226 -0.000250642 13 1 -0.000563222 -0.000007657 -0.000176589 14 6 -0.009008726 -0.000067576 -0.003233244 15 1 -0.000563224 0.000007642 -0.000176591 16 1 -0.000679594 0.000011210 -0.000250642 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008726 RMS 0.002603617 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 = 0.002441036 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39631 # 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 0.576589 -1.490799 0.601151 2 1 0 0.041920 -1.090686 1.452771 3 1 0 0.532878 -2.567790 0.538524 4 6 0 1.250023 -0.733032 -0.271940 5 1 0 1.813194 -1.191863 -1.088876 6 6 0 1.250006 0.733061 -0.271938 7 1 0 1.813166 1.191908 -1.088873 8 6 0 0.576553 1.490810 0.601154 9 1 0 0.041893 1.090682 1.452773 10 1 0 0.532815 2.567800 0.538530 11 6 0 -1.734180 -0.664741 -0.345841 12 1 0 -2.097250 -1.261948 0.478960 13 1 0 -1.390829 -1.257458 -1.183380 14 6 0 -1.734194 0.664703 -0.345845 15 1 0 -1.390855 1.257423 -1.183386 16 1 0 -2.097277 1.261907 0.478953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082228 0.000000 3 H 1.079695 1.805193 0.000000 4 C 1.337914 2.135897 2.130138 0.000000 5 H 2.115360 3.099616 2.486125 1.093194 0.000000 6 C 2.482202 2.785703 3.473721 1.466093 2.165618 7 H 3.403266 3.848051 4.292189 2.165618 2.383770 8 C 2.981609 2.770416 4.059318 2.482202 3.403266 9 H 2.770416 2.181368 3.802806 2.785703 3.848051 10 H 4.059318 3.802806 5.135590 3.473721 4.292189 11 C 2.630365 2.563389 3.089215 2.985899 3.662489 12 H 2.686395 2.356626 2.937064 3.471000 4.213620 13 H 2.666408 3.004974 2.895267 2.842507 3.206087 14 C 3.298896 3.077498 4.046077 3.296162 4.072211 15 H 3.822060 3.809959 4.614974 3.430290 4.034088 16 H 3.839516 3.325534 4.646272 3.968380 4.875537 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337914 2.115360 0.000000 9 H 2.135897 3.099616 1.082228 0.000000 10 H 2.130138 2.486125 1.079695 1.805193 0.000000 11 C 3.296161 4.072211 3.298892 3.077492 4.046073 12 H 3.968378 4.875537 3.839509 3.325524 4.646263 13 H 3.430291 4.034093 3.822058 3.809955 4.614974 14 C 2.985898 3.662485 2.630363 2.563390 3.089212 15 H 2.842506 3.206084 2.666411 3.004980 2.895271 16 H 3.470997 4.213614 2.686391 2.356627 2.937055 11 12 13 14 15 11 C 0.000000 12 H 1.081098 0.000000 13 H 1.081977 1.806218 0.000000 14 C 1.329445 2.126993 2.124634 0.000000 15 H 2.124634 3.099939 2.514882 1.081977 0.000000 16 H 2.126993 2.523855 3.099939 1.081098 1.806218 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): 4.0674358 3.1301186 2.0988735 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 139.9379730190 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.802528888654E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=6.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.18D-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=2.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006374472 -0.001697285 0.002467968 2 1 0.000350091 -0.000238388 0.000122229 3 1 0.000955631 -0.000135284 0.000354390 4 6 0.001375192 -0.000125009 0.000304186 5 1 0.000069195 0.000061229 -0.000053045 6 6 0.001375198 0.000125042 0.000304190 7 1 0.000069196 -0.000061227 -0.000053045 8 6 0.006374456 0.001697437 0.002467988 9 1 0.000350086 0.000238397 0.000122230 10 1 0.000955630 0.000135307 0.000354393 11 6 -0.007979246 0.000044274 -0.002809914 12 1 -0.000631853 -0.000007652 -0.000226491 13 1 -0.000513474 -0.000005171 -0.000159333 14 6 -0.007979247 -0.000044464 -0.002809922 15 1 -0.000513476 0.000005158 -0.000159335 16 1 -0.000631851 0.000007637 -0.000226491 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979247 RMS 0.002283761 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 = 0.002496404 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65762 # 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 0.591354 -1.494520 0.606890 2 1 0 0.051835 -1.096937 1.456362 3 1 0 0.558719 -2.572146 0.548022 4 6 0 1.253478 -0.733267 -0.271234 5 1 0 1.815230 -1.190256 -1.090485 6 6 0 1.253460 0.733297 -0.271232 7 1 0 1.815202 1.190301 -1.090482 8 6 0 0.591318 1.494531 0.606894 9 1 0 0.051807 1.096933 1.456364 10 1 0 0.558656 2.572156 0.548028 11 6 0 -1.752889 -0.664583 -0.352349 12 1 0 -2.114951 -1.262126 0.472569 13 1 0 -1.405082 -1.257664 -1.187728 14 6 0 -1.752904 0.664544 -0.352352 15 1 0 -1.405109 1.257628 -1.187735 16 1 0 -2.114978 1.262084 0.472562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082014 0.000000 3 H 1.079726 1.805064 0.000000 4 C 1.337540 2.135600 2.129634 0.000000 5 H 2.114600 3.099145 2.484581 1.093425 0.000000 6 C 2.484481 2.788949 3.475599 1.466564 2.164906 7 H 3.403988 3.850628 4.291788 2.164906 2.380557 8 C 2.989050 2.779989 4.067233 2.484481 3.403988 9 H 2.779989 2.193869 3.813683 2.788949 3.850628 10 H 4.067233 3.813683 5.144302 3.475599 4.291788 11 C 2.665410 2.591408 3.129377 3.008245 3.681393 12 H 2.719584 2.385392 2.978314 3.489877 4.230204 13 H 2.694905 3.023186 2.932100 2.860576 3.222485 14 C 3.328250 3.103441 4.078043 3.316442 4.088606 15 H 3.844589 3.828565 4.640759 3.445537 4.046255 16 H 3.865378 3.350809 4.675005 3.985117 4.889134 6 7 8 9 10 6 C 0.000000 7 H 1.093425 0.000000 8 C 1.337540 2.114600 0.000000 9 H 2.135600 3.099145 1.082014 0.000000 10 H 2.129634 2.484581 1.079726 1.805064 0.000000 11 C 3.316441 4.088607 3.328246 3.103435 4.078039 12 H 3.985115 4.889133 3.865370 3.350799 4.674996 13 H 3.445538 4.046260 3.844587 3.828560 4.640758 14 C 3.008244 3.681390 2.665409 2.591408 3.129373 15 H 2.860575 3.222482 2.694909 3.023192 2.932104 16 H 3.489874 4.230198 2.719580 2.385393 2.978306 11 12 13 14 15 11 C 0.000000 12 H 1.081035 0.000000 13 H 1.081930 1.805691 0.000000 14 C 1.329127 2.126883 2.124551 0.000000 15 H 2.124551 3.099943 2.515292 1.081930 0.000000 16 H 2.126883 2.524211 3.099943 1.081035 1.805691 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): 4.0510483 3.0764781 2.0731648 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 139.6073819421 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.790431375183E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 0.005509807 -0.001312252 0.002098475 2 1 0.000334611 -0.000192040 0.000124555 3 1 0.000800054 -0.000097912 0.000290692 4 6 0.001370615 -0.000091367 0.000300235 5 1 0.000064385 0.000048909 -0.000045159 6 6 0.001370620 0.000091401 0.000300239 7 1 0.000064387 -0.000048908 -0.000045159 8 6 0.005509795 0.001312383 0.002098490 9 1 0.000334608 0.000192048 0.000124556 10 1 0.000800054 0.000097931 0.000290694 11 6 -0.007035954 0.000028199 -0.002425218 12 1 -0.000580822 -0.000004975 -0.000202555 13 1 -0.000462695 -0.000003335 -0.000141033 14 6 -0.007035952 -0.000028366 -0.002425223 15 1 -0.000462695 0.000003323 -0.000141035 16 1 -0.000580820 0.000004962 -0.000202555 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035954 RMS 0.001993400 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 = 0.002520781 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91892 # 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 0.605960 -1.497775 0.612491 2 1 0 0.062665 -1.102622 1.460448 3 1 0 0.583376 -2.575868 0.556936 4 6 0 1.257419 -0.733454 -0.270444 5 1 0 1.817418 -1.188807 -1.092082 6 6 0 1.257401 0.733484 -0.270442 7 1 0 1.817390 1.188852 -1.092079 8 6 0 0.605923 1.497787 0.612495 9 1 0 0.062638 1.102618 1.460450 10 1 0 0.583313 2.575879 0.556942 11 6 0 -1.771807 -0.664451 -0.358780 12 1 0 -2.133546 -1.262248 0.466030 13 1 0 -1.419753 -1.257838 -1.192108 14 6 0 -1.771821 0.664413 -0.358783 15 1 0 -1.419780 1.257803 -1.192115 16 1 0 -2.133574 1.262206 0.466023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081825 0.000000 3 H 1.079760 1.804973 0.000000 4 C 1.337221 2.135347 2.129174 0.000000 5 H 2.113922 3.098709 2.483155 1.093634 0.000000 6 C 2.486456 2.791891 3.477165 1.466938 2.164235 7 H 3.404569 3.852961 4.291289 2.164235 2.377660 8 C 2.995562 2.788598 4.074096 2.486456 3.404569 9 H 2.788597 2.205240 3.823449 2.791891 3.852961 10 H 4.074096 3.823449 5.151747 3.477165 4.291289 11 C 2.700291 2.620471 3.168428 3.031299 3.700705 12 H 2.753510 2.416132 3.019194 3.510080 4.247732 13 H 2.723539 3.042649 2.967977 2.879531 3.239452 14 C 3.357420 3.130072 4.109126 3.337384 4.105459 15 H 3.866967 3.847770 4.665710 3.461499 4.058985 16 H 3.891528 3.377093 4.703285 4.002983 4.903621 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113922 0.000000 9 H 2.135347 3.098709 1.081825 0.000000 10 H 2.129174 2.483155 1.079760 1.804973 0.000000 11 C 3.337383 4.105459 3.357417 3.130067 4.109122 12 H 4.002982 4.903621 3.891521 3.377082 4.703277 13 H 3.461501 4.058990 3.866966 3.847766 4.665709 14 C 3.031297 3.700702 2.700289 2.620472 3.168425 15 H 2.879530 3.239449 2.723542 3.042654 2.967981 16 H 3.510077 4.247726 2.753506 2.416133 3.019185 11 12 13 14 15 11 C 0.000000 12 H 1.080984 0.000000 13 H 1.081890 1.805254 0.000000 14 C 1.328864 2.126778 2.124484 0.000000 15 H 2.124484 3.099929 2.515641 1.081890 0.000000 16 H 2.126778 2.524454 3.099929 1.080984 1.805254 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): 4.0363629 3.0231364 2.0476810 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 139.2799383993 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.779902195702E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=2.96D-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 0.004728279 -0.000980354 0.001771691 2 1 0.000314772 -0.000148400 0.000122447 3 1 0.000658980 -0.000068443 0.000235936 4 6 0.001356006 -0.000066737 0.000288500 5 1 0.000060321 0.000037743 -0.000038075 6 6 0.001356011 0.000066769 0.000288504 7 1 0.000060322 -0.000037742 -0.000038075 8 6 0.004728272 0.000980466 0.001771703 9 1 0.000314770 0.000148408 0.000122448 10 1 0.000658980 0.000068459 0.000235937 11 6 -0.006177009 0.000017103 -0.002078358 12 1 -0.000528631 -0.000003026 -0.000179526 13 1 -0.000412719 -0.000001978 -0.000122621 14 6 -0.006177005 -0.000017250 -0.002078361 15 1 -0.000412719 0.000001968 -0.000122622 16 1 -0.000528630 0.000003014 -0.000179526 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177009 RMS 0.001731963 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 = 0.002508100 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18022 # 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 0.620375 -1.500532 0.617944 2 1 0 0.074353 -1.107591 1.464965 3 1 0 0.606655 -2.578953 0.565270 4 6 0 1.261898 -0.733602 -0.269579 5 1 0 1.819810 -1.187546 -1.093658 6 6 0 1.261881 0.733631 -0.269577 7 1 0 1.819781 1.187591 -1.093655 8 6 0 0.620339 1.500544 0.617948 9 1 0 0.074325 1.107588 1.464967 10 1 0 0.606592 2.578964 0.565276 11 6 0 -1.790944 -0.664342 -0.365120 12 1 0 -2.152994 -1.262322 0.459370 13 1 0 -1.434778 -1.257988 -1.196469 14 6 0 -1.790958 0.664303 -0.365123 15 1 0 -1.434804 1.257952 -1.196476 16 1 0 -2.153021 1.262280 0.459363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081660 0.000000 3 H 1.079793 1.804910 0.000000 4 C 1.336948 2.135129 2.128764 0.000000 5 H 2.113335 3.098317 2.481895 1.093818 0.000000 6 C 2.488113 2.794451 3.478434 1.467233 2.163635 7 H 3.405019 3.854986 4.290753 2.163635 2.375137 8 C 3.001076 2.796052 4.079860 2.488113 3.405019 9 H 2.796052 2.215179 3.831894 2.794451 3.854986 10 H 4.079860 3.831894 5.157917 3.478434 4.290753 11 C 2.734975 2.650473 3.206219 3.055122 3.720491 12 H 2.788094 2.448721 3.059476 3.531629 4.266223 13 H 2.752195 3.063222 3.002686 2.899339 3.256973 14 C 3.386364 3.157248 4.139190 3.359047 4.122833 15 H 3.889103 3.867379 4.689685 3.478165 4.072290 16 H 3.917909 3.404221 4.730972 4.022011 4.919035 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.336948 2.113335 0.000000 9 H 2.135129 3.098317 1.081660 0.000000 10 H 2.128764 2.481895 1.079793 1.804910 0.000000 11 C 3.359047 4.122834 3.386361 3.157243 4.139185 12 H 4.022010 4.919035 3.917902 3.404211 4.730964 13 H 3.478167 4.072295 3.889102 3.867375 4.689685 14 C 3.055120 3.720488 2.734973 2.650474 3.206216 15 H 2.899339 3.256970 2.752199 3.063227 3.002690 16 H 3.531625 4.266217 2.788090 2.448722 3.059468 11 12 13 14 15 11 C 0.000000 12 H 1.080945 0.000000 13 H 1.081856 1.804898 0.000000 14 C 1.328645 2.126674 2.124431 0.000000 15 H 2.124431 3.099904 2.515941 1.081856 0.000000 16 H 2.126674 2.524602 3.099904 1.080946 1.804898 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): 4.0234450 2.9701290 2.0224397 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 138.9562108040 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.770782109094E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 0.004028950 -0.000701228 0.001485183 2 1 0.000291159 -0.000109132 0.000116397 3 1 0.000535015 -0.000045850 0.000190197 4 6 0.001328876 -0.000048535 0.000270339 5 1 0.000057462 0.000027926 -0.000031310 6 6 0.001328880 0.000048567 0.000270343 7 1 0.000057464 -0.000027924 -0.000031309 8 6 0.004028945 0.000701323 0.001485192 9 1 0.000291157 0.000109139 0.000116398 10 1 0.000535015 0.000045863 0.000190198 11 6 -0.005399707 0.000009520 -0.001768150 12 1 -0.000476954 -0.000001638 -0.000157900 13 1 -0.000364802 -0.000000967 -0.000104762 14 6 -0.005399704 -0.000009648 -0.001768153 15 1 -0.000364802 0.000000958 -0.000104763 16 1 -0.000476953 0.000001627 -0.000157900 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399707 RMS 0.001498484 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 = 0.002463520 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44152 # 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 0.634566 -1.502767 0.623236 2 1 0 0.086789 -1.111724 1.469823 3 1 0 0.628436 -2.581408 0.573059 4 6 0 1.266955 -0.733717 -0.268647 5 1 0 1.822484 -1.186496 -1.095180 6 6 0 1.266937 0.733747 -0.268645 7 1 0 1.822456 1.186541 -1.095177 8 6 0 0.634529 1.502779 0.623239 9 1 0 0.086761 1.111721 1.469826 10 1 0 0.628373 2.581420 0.573065 11 6 0 -1.810302 -0.664251 -0.371350 12 1 0 -2.173254 -1.262358 0.452613 13 1 0 -1.450088 -1.258119 -1.200758 14 6 0 -1.810316 0.664211 -0.371353 15 1 0 -1.450115 1.258082 -1.200765 16 1 0 -2.173282 1.262315 0.452606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081520 0.000000 3 H 1.079825 1.804865 0.000000 4 C 1.336715 2.134938 2.128412 0.000000 5 H 2.112849 3.097979 2.480837 1.093974 0.000000 6 C 2.489445 2.796567 3.479425 1.467464 2.163128 7 H 3.405349 3.856655 4.290237 2.163128 2.373037 8 C 3.005547 2.802205 4.084500 2.489445 3.405349 9 H 2.802205 2.223446 3.838855 2.796567 3.856655 10 H 4.084500 3.838855 5.162828 3.479425 4.290237 11 C 2.769420 2.681250 3.242660 3.079754 3.740829 12 H 2.823254 2.482982 3.099011 3.554535 4.285714 13 H 2.780753 3.084709 3.036080 2.919958 3.275058 14 C 3.415033 3.184790 4.168150 3.381472 4.140807 15 H 3.910903 3.887171 4.712590 3.495508 4.086198 16 H 3.944465 3.432013 4.757976 4.042225 4.935429 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336715 2.112849 0.000000 9 H 2.134938 3.097979 1.081520 0.000000 10 H 2.128412 2.480837 1.079825 1.804865 0.000000 11 C 3.381471 4.140807 3.415030 3.184784 4.168146 12 H 4.042223 4.935429 3.944458 3.432003 4.757968 13 H 3.495510 4.086202 3.910902 3.887167 4.712590 14 C 3.079752 3.740826 2.769419 2.681251 3.242657 15 H 2.919957 3.275055 2.780757 3.084714 3.036084 16 H 3.554532 4.285708 2.823250 2.482983 3.099003 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081828 1.804612 0.000000 14 C 1.328462 2.126574 2.124389 0.000000 15 H 2.124389 3.099873 2.516201 1.081828 0.000000 16 H 2.126574 2.524674 3.099873 1.080917 1.804612 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): 4.0123390 2.9175177 1.9974609 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 138.6367787300 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.762915374303E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=4.70D-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=8.73D-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 0.003409961 -0.000474042 0.001235905 2 1 0.000264551 -0.000075497 0.000107051 3 1 0.000429291 -0.000028983 0.000152897 4 6 0.001287875 -0.000034975 0.000247830 5 1 0.000055944 0.000019620 -0.000024663 6 6 0.001287878 0.000035006 0.000247833 7 1 0.000055945 -0.000019619 -0.000024663 8 6 0.003409960 0.000474123 0.001235913 9 1 0.000264550 0.000075503 0.000107051 10 1 0.000429292 0.000028993 0.000152898 11 6 -0.004700776 0.000004383 -0.001493110 12 1 -0.000427114 -0.000000661 -0.000138029 13 1 -0.000319737 -0.000000196 -0.000087885 14 6 -0.004700772 -0.000004495 -0.001493113 15 1 -0.000319737 0.000000188 -0.000087886 16 1 -0.000427113 0.000000651 -0.000138029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700776 RMS 0.001291627 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 = 0.002400409 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70281 # 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 0.648496 -1.504474 0.628347 2 1 0 0.099816 -1.114948 1.474902 3 1 0 0.648680 -2.583259 0.580352 4 6 0 1.272617 -0.733807 -0.267657 5 1 0 1.825545 -1.185672 -1.096597 6 6 0 1.272599 0.733837 -0.267655 7 1 0 1.825517 1.185717 -1.096593 8 6 0 0.648459 1.504486 0.628351 9 1 0 0.099789 1.114945 1.474905 10 1 0 0.648617 2.583272 0.580358 11 6 0 -1.829874 -0.664174 -0.377448 12 1 0 -2.194294 -1.262364 0.445782 13 1 0 -1.465610 -1.258232 -1.204919 14 6 0 -1.829888 0.664134 -0.377451 15 1 0 -1.465637 1.258195 -1.204926 16 1 0 -2.194322 1.262320 0.445775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.079852 1.804829 0.000000 4 C 1.336517 2.134770 2.128119 0.000000 5 H 2.112466 3.097700 2.480004 1.094099 0.000000 6 C 2.490453 2.798201 3.480160 1.467643 2.162731 7 H 3.405573 3.857939 4.289787 2.162731 2.371389 8 C 3.008960 2.806972 4.088027 2.490453 3.405573 9 H 2.806972 2.229892 3.844244 2.798201 3.857939 10 H 4.088027 3.844244 5.166531 3.480160 4.289787 11 C 2.803577 2.712582 3.277727 3.105213 3.761811 12 H 2.858916 2.518683 3.137734 3.578804 4.306266 13 H 2.809082 3.106853 3.068079 2.941321 3.293737 14 C 3.443382 3.212492 4.195980 3.404678 4.159465 15 H 3.932275 3.906908 4.734377 3.513485 4.100744 16 H 3.971157 3.460285 4.784271 4.063640 4.952868 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112466 0.000000 9 H 2.134770 3.097700 1.081404 0.000000 10 H 2.128119 2.480004 1.079852 1.804829 0.000000 11 C 3.404677 4.159465 3.443378 3.212487 4.195976 12 H 4.063638 4.952868 3.971151 3.460275 4.784262 13 H 3.513487 4.100749 3.932274 3.906904 4.734377 14 C 3.105212 3.761808 2.803575 2.712583 3.277724 15 H 2.941320 3.293734 2.809086 3.106859 3.068084 16 H 3.578801 4.306260 2.858912 2.518684 3.137726 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081805 1.804387 0.000000 14 C 1.328309 2.126476 2.124357 0.000000 15 H 2.124357 3.099838 2.516427 1.081805 0.000000 16 H 2.126476 2.524684 3.099838 1.080898 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030515 2.8653878 1.9727612 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 138.3221658933 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.756153491675E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.89D-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 0.002868262 -0.000296911 0.001020330 2 1 0.000235954 -0.000048255 0.000095265 3 1 0.000341579 -0.000016752 0.000122925 4 6 0.001233107 -0.000024811 0.000223463 5 1 0.000055609 0.000012918 -0.000018172 6 6 0.001233111 0.000024841 0.000223466 7 1 0.000055610 -0.000012917 -0.000018172 8 6 0.002868264 0.000296979 0.001020336 9 1 0.000235954 0.000048261 0.000095265 10 1 0.000341580 0.000016760 0.000122926 11 6 -0.004076434 0.000000906 -0.001251437 12 1 -0.000380123 0.000000035 -0.000120153 13 1 -0.000277961 0.000000422 -0.000072223 14 6 -0.004076431 -0.000001003 -0.001251440 15 1 -0.000277960 -0.000000429 -0.000072224 16 1 -0.000380121 -0.000000044 -0.000120153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076434 RMS 0.001109708 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 = 0.002334565 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96410 # 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 0.662132 -1.505671 0.633255 2 1 0 0.113238 -1.117249 1.480060 3 1 0 0.667427 -2.584551 0.587204 4 6 0 1.278894 -0.733876 -0.266615 5 1 0 1.829116 -1.185075 -1.097840 6 6 0 1.278877 0.733906 -0.266613 7 1 0 1.829088 1.185120 -1.097837 8 6 0 0.662096 1.505683 0.633259 9 1 0 0.113210 1.117247 1.480062 10 1 0 0.667364 2.584564 0.587210 11 6 0 -1.849646 -0.664110 -0.383390 12 1 0 -2.216094 -1.262346 0.438891 13 1 0 -1.481257 -1.258332 -1.208890 14 6 0 -1.849660 0.664069 -0.383393 15 1 0 -1.481284 1.258294 -1.208897 16 1 0 -2.216121 1.262302 0.438884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.079875 1.804796 0.000000 4 C 1.336349 2.134620 2.127885 0.000000 5 H 2.112185 3.097484 2.479401 1.094194 0.000000 6 C 2.491153 2.799349 3.480666 1.467783 2.162450 7 H 3.405704 3.858834 4.289433 2.162450 2.370195 8 C 3.011354 2.810354 4.090497 2.491153 3.405704 9 H 2.810354 2.234496 3.848071 2.799349 3.858834 10 H 4.090497 3.848071 5.169114 3.480666 4.289433 11 C 2.837397 2.744210 3.311465 3.131496 3.783535 12 H 2.895026 2.555558 3.175675 3.604437 4.327960 13 H 2.837039 3.129340 3.098653 2.963338 3.313045 14 C 3.471375 3.240142 4.222714 3.428665 4.178895 15 H 3.953133 3.926346 4.755039 3.532028 4.115961 16 H 3.997974 3.488872 4.809898 4.086269 4.971430 6 7 8 9 10 6 C 0.000000 7 H 1.094194 0.000000 8 C 1.336349 2.112185 0.000000 9 H 2.134620 3.097484 1.081311 0.000000 10 H 2.127885 2.479401 1.079875 1.804796 0.000000 11 C 3.428664 4.178896 3.471372 3.240137 4.222710 12 H 4.086267 4.971431 3.997967 3.488862 4.809890 13 H 3.532030 4.115966 3.953132 3.926342 4.755039 14 C 3.131494 3.783532 2.837395 2.744211 3.311462 15 H 2.963337 3.313043 2.837043 3.129346 3.098658 16 H 3.604433 4.327954 2.895022 2.555558 3.175668 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804213 0.000000 14 C 1.328179 2.126382 2.124333 0.000000 15 H 2.124333 3.099803 2.516626 1.081786 0.000000 16 H 2.126382 2.524647 3.099803 1.080887 1.804213 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): 3.9955369 2.8138406 1.9483475 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 138.0127559142 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.000070 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) = 0.750358187831E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=9.35D-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 0.002399420 -0.000166382 0.000834676 2 1 0.000206523 -0.000027608 0.000082049 3 1 0.000270532 -0.000008228 0.000098875 4 6 0.001166143 -0.000017174 0.000199676 5 1 0.000056091 0.000007810 -0.000012024 6 6 0.001166145 0.000017202 0.000199678 7 1 0.000056092 -0.000007809 -0.000012024 8 6 0.002399424 0.000166439 0.000834682 9 1 0.000206523 0.000027613 0.000082050 10 1 0.000270533 0.000008234 0.000098876 11 6 -0.003522378 -0.000001492 -0.001040989 12 1 -0.000336694 0.000000563 -0.000104421 13 1 -0.000239644 0.000000957 -0.000057844 14 6 -0.003522375 0.000001408 -0.001040992 15 1 -0.000239643 -0.000000963 -0.000057845 16 1 -0.000336694 -0.000000571 -0.000104422 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522378 RMS 0.000950746 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 = 0.002279431 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22540 # 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 0.675450 -1.506406 0.637928 2 1 0 0.126831 -1.118689 1.485141 3 1 0 0.684783 -2.585351 0.593649 4 6 0 1.285788 -0.733930 -0.265518 5 1 0 1.833329 -1.184689 -1.098836 6 6 0 1.285770 0.733960 -0.265516 7 1 0 1.833300 1.184734 -1.098833 8 6 0 0.675413 1.506419 0.637932 9 1 0 0.126803 1.118687 1.485144 10 1 0 0.684720 2.585364 0.593656 11 6 0 -1.869599 -0.664055 -0.389149 12 1 0 -2.238656 -1.262311 0.431943 13 1 0 -1.496921 -1.258418 -1.212602 14 6 0 -1.869613 0.664014 -0.389153 15 1 0 -1.496948 1.258381 -1.212608 16 1 0 -2.238683 1.262267 0.431936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081239 0.000000 3 H 1.079894 1.804762 0.000000 4 C 1.336206 2.134486 2.127706 0.000000 5 H 2.111998 3.097326 2.479015 1.094259 0.000000 6 C 2.491574 2.800045 3.480973 1.467890 2.162280 7 H 3.405759 3.859368 4.289188 2.162280 2.369423 8 C 3.012824 2.812454 4.092020 2.491574 3.405759 9 H 2.812454 2.237376 3.850454 2.800045 3.859368 10 H 4.092020 3.850454 5.170715 3.480973 4.289188 11 C 2.870839 2.775858 3.343970 3.158581 3.806099 12 H 2.931557 2.593334 3.212955 3.631438 4.350904 13 H 2.864464 3.151811 3.127799 2.985887 3.333008 14 C 3.498994 3.267537 4.248436 3.453417 4.199182 15 H 3.973392 3.945247 4.774598 3.551042 4.131861 16 H 4.024941 3.517648 4.834973 4.110126 4.991206 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336206 2.111998 0.000000 9 H 2.134486 3.097326 1.081239 0.000000 10 H 2.127706 2.479015 1.079894 1.804762 0.000000 11 C 3.453416 4.199183 3.498991 3.267531 4.248432 12 H 4.110125 4.991206 4.024934 3.517638 4.834965 13 H 3.551044 4.131866 3.973391 3.945242 4.774598 14 C 3.158579 3.806096 2.870837 2.775859 3.343968 15 H 2.985887 3.333005 2.864468 3.151817 3.127803 16 H 3.631435 4.350898 2.931553 2.593335 3.212947 11 12 13 14 15 11 C 0.000000 12 H 1.080882 0.000000 13 H 1.081772 1.804083 0.000000 14 C 1.328069 2.126292 2.124315 0.000000 15 H 2.124315 3.099769 2.516799 1.081772 0.000000 16 H 2.126292 2.524578 3.099769 1.080882 1.804083 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): 3.9896892 2.7629842 1.9242119 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 137.7087234114 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.745403391379E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=9.52D-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 0.001997670 -0.000077180 0.000675241 2 1 0.000177418 -0.000013190 0.000068422 3 1 0.000214049 -0.000002652 0.000079333 4 6 0.001089728 -0.000011439 0.000178346 5 1 0.000056943 0.000004179 -0.000006449 6 6 0.001089730 0.000011466 0.000178348 7 1 0.000056943 -0.000004178 -0.000006449 8 6 0.001997673 0.000077227 0.000675244 9 1 0.000177417 0.000013194 0.000068422 10 1 0.000214051 0.000002657 0.000079333 11 6 -0.003033767 -0.000003243 -0.000859296 12 1 -0.000297263 0.000001026 -0.000090914 13 1 -0.000204783 0.000001476 -0.000044683 14 6 -0.003033764 0.000003170 -0.000859299 15 1 -0.000204783 -0.000001481 -0.000044684 16 1 -0.000297263 -0.000001033 -0.000090914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033767 RMS 0.000812571 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 = 0.002247657 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48669 # 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 0.688428 -1.506755 0.642329 2 1 0 0.140364 -1.119394 1.489995 3 1 0 0.700896 -2.585748 0.599691 4 6 0 1.293286 -0.733971 -0.264355 5 1 0 1.838312 -1.184484 -1.099506 6 6 0 1.293268 0.734001 -0.264353 7 1 0 1.838284 1.184529 -1.099503 8 6 0 0.688391 1.506768 0.642333 9 1 0 0.140337 1.119392 1.489997 10 1 0 0.700834 2.585762 0.599697 11 6 0 -1.889715 -0.664008 -0.394700 12 1 0 -2.262015 -1.262265 0.424928 13 1 0 -1.512471 -1.258494 -1.215970 14 6 0 -1.889730 0.663966 -0.394704 15 1 0 -1.512498 1.258456 -1.215977 16 1 0 -2.262042 1.262220 0.424921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804725 0.000000 4 C 1.336085 2.134366 2.127575 0.000000 5 H 2.111891 3.097221 2.478815 1.094300 0.000000 6 C 2.491765 2.800356 3.481122 1.467972 2.162207 7 H 3.405754 3.859597 4.289044 2.162207 2.369013 8 C 3.013523 2.813466 4.092757 2.491765 3.405754 9 H 2.813466 2.238786 3.851614 2.800356 3.859597 10 H 4.092757 3.851614 5.171510 3.481122 4.289044 11 C 2.903872 2.807254 3.375377 3.186437 3.829600 12 H 2.968526 2.631768 3.249768 3.659832 4.375229 13 H 2.891170 3.173871 3.155507 3.008815 3.353624 14 C 3.526239 3.294502 4.273266 3.478909 4.220404 15 H 3.992964 3.963383 4.793085 3.570402 4.148427 16 H 4.052130 3.546551 4.859672 4.135243 5.012299 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.134366 3.097221 1.081184 0.000000 10 H 2.127575 2.478815 1.079907 1.804725 0.000000 11 C 3.478909 4.220405 3.526236 3.294497 4.273263 12 H 4.135242 5.012300 4.052124 3.546541 4.859664 13 H 3.570404 4.148432 3.992963 3.963379 4.793085 14 C 3.186436 3.829597 2.903871 2.807255 3.375374 15 H 3.008815 3.353621 2.891174 3.173877 3.155511 16 H 3.659829 4.375223 2.968523 2.631769 3.249760 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803989 0.000000 14 C 1.327974 2.126208 2.124301 0.000000 15 H 2.124301 3.099739 2.516949 1.081763 0.000000 16 H 2.126208 2.524486 3.099739 1.080884 1.803989 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): 3.9853474 2.7129242 1.9003311 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 137.4100154628 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.741176067095E-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=1.33D-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=9.62D-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 0.001656227 -0.000022325 0.000538712 2 1 0.000149633 -0.000004153 0.000055240 3 1 0.000169692 0.000000610 0.000063123 4 6 0.001007291 -0.000007111 0.000160418 5 1 0.000057747 0.000001814 -0.000001622 6 6 0.001007293 0.000007135 0.000160420 7 1 0.000057747 -0.000001813 -0.000001622 8 6 0.001656232 0.000022365 0.000538716 9 1 0.000149634 0.000004157 0.000055241 10 1 0.000169692 -0.000000606 0.000063123 11 6 -0.002605357 -0.000004678 -0.000703641 12 1 -0.000261979 0.000001519 -0.000079667 13 1 -0.000173261 0.000002054 -0.000032565 14 6 -0.002605355 0.000004615 -0.000703644 15 1 -0.000173261 -0.000002058 -0.000032565 16 1 -0.000261978 -0.000001525 -0.000079667 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605357 RMS 0.000692967 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 = 0.002261247 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74799 # 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 0.701050 -1.506814 0.646413 2 1 0 0.153615 -1.119542 1.494473 3 1 0 0.715931 -2.585845 0.605295 4 6 0 1.301374 -0.734003 -0.263105 5 1 0 1.844192 -1.184416 -1.099776 6 6 0 1.301356 0.734033 -0.263103 7 1 0 1.844164 1.184462 -1.099773 8 6 0 0.701013 1.506828 0.646417 9 1 0 0.153587 1.119540 1.494476 10 1 0 0.715869 2.585859 0.605301 11 6 0 -1.909977 -0.663968 -0.400015 12 1 0 -2.286246 -1.262213 0.417816 13 1 0 -1.527743 -1.258558 -1.218892 14 6 0 -1.909991 0.663926 -0.400019 15 1 0 -1.527770 1.258520 -1.218899 16 1 0 -2.286273 1.262167 0.417809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804684 0.000000 4 C 1.335983 2.134262 2.127483 0.000000 5 H 2.111845 3.097158 2.478758 1.094322 0.000000 6 C 2.491783 2.800379 3.481153 1.468036 2.162207 7 H 3.405707 3.859598 4.288983 2.162207 2.368878 8 C 3.013641 2.813656 4.092907 2.491783 3.405707 9 H 2.813656 2.239081 3.851851 2.800379 3.859598 10 H 4.092907 3.851851 5.171705 3.481153 4.288983 11 C 2.936471 2.838141 3.405827 3.215031 3.854130 12 H 3.005998 2.670668 3.286369 3.689672 4.401097 13 H 2.916936 3.195097 3.181733 3.031928 3.374852 14 C 3.553121 3.320892 4.297341 3.505113 4.242631 15 H 4.011745 3.980530 4.810511 3.589950 4.165603 16 H 4.079659 3.575583 4.884218 4.161677 5.034836 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335983 2.111846 0.000000 9 H 2.134262 3.097158 1.081143 0.000000 10 H 2.127483 2.478758 1.079917 1.804684 0.000000 11 C 3.505113 4.242632 3.553117 3.320887 4.297337 12 H 4.161675 5.034837 4.079652 3.575574 4.884210 13 H 3.589952 4.165608 4.011744 3.980526 4.810512 14 C 3.215030 3.854127 2.936470 2.838142 3.405824 15 H 3.031928 3.374850 2.916939 3.195102 3.181737 16 H 3.689669 4.401091 3.005994 2.670669 3.286361 11 12 13 14 15 11 C 0.000000 12 H 1.080890 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327894 2.126131 2.124291 0.000000 15 H 2.124291 3.099713 2.517078 1.081758 0.000000 16 H 2.126131 2.524380 3.099713 1.080890 1.803928 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): 3.9823145 2.6637580 1.8766712 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 137.1164117914 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.737575995351E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-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=9.67D-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 0.001367792 0.000006302 0.000422321 2 1 0.000123916 0.000000678 0.000043102 3 1 0.000135029 0.000002146 0.000049444 4 6 0.000922401 -0.000003833 0.000145874 5 1 0.000058204 0.000000444 0.000002370 6 6 0.000922403 0.000003856 0.000145876 7 1 0.000058205 -0.000000443 0.000002371 8 6 0.001367796 -0.000006270 0.000422323 9 1 0.000123915 -0.000000675 0.000043102 10 1 0.000135031 -0.000002143 0.000049445 11 6 -0.002231631 -0.000006074 -0.000571171 12 1 -0.000230776 0.000002156 -0.000070720 13 1 -0.000144941 0.000002780 -0.000021221 14 6 -0.002231629 0.000006021 -0.000571173 15 1 -0.000144941 -0.000002784 -0.000021221 16 1 -0.000230775 -0.000002161 -0.000070720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231631 RMS 0.000589804 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 = 0.002393612 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00928 # 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 0.713299 -1.506685 0.650132 2 1 0 0.166369 -1.119329 1.498441 3 1 0 0.730042 -2.585749 0.610399 4 6 0 1.310038 -0.734027 -0.261746 5 1 0 1.851085 -1.184439 -1.099575 6 6 0 1.310020 0.734057 -0.261744 7 1 0 1.851057 1.184485 -1.099572 8 6 0 0.713263 1.506700 0.650135 9 1 0 0.166342 1.119328 1.498443 10 1 0 0.729980 2.585764 0.610406 11 6 0 -1.930366 -0.663933 -0.405065 12 1 0 -2.311474 -1.262158 0.410553 13 1 0 -1.542527 -1.258613 -1.221239 14 6 0 -1.930380 0.663891 -0.405068 15 1 0 -1.542554 1.258574 -1.221246 16 1 0 -2.311501 1.262111 0.410546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081113 0.000000 3 H 1.079925 1.804642 0.000000 4 C 1.335896 2.134172 2.127418 0.000000 5 H 2.111841 3.097127 2.478794 1.094332 0.000000 6 C 2.491690 2.800219 3.481109 1.468084 2.162254 7 H 3.405636 3.859456 4.288979 2.162254 2.368925 8 C 3.013385 2.813315 4.092676 2.491690 3.405636 9 H 2.813315 2.238657 3.851490 2.800219 3.859456 10 H 4.092676 3.851490 5.171513 3.481109 4.288979 11 C 2.968608 2.868278 3.435449 3.244328 3.879773 12 H 3.044084 2.709909 3.323049 3.721055 4.428704 13 H 2.941483 3.215025 3.206363 3.054987 3.396602 14 C 3.579649 3.346577 4.320784 3.531999 4.265928 15 H 4.029589 3.996441 4.826845 3.609484 4.183289 16 H 4.107682 3.604804 4.908865 4.189521 5.058972 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.134172 3.097127 1.081113 0.000000 10 H 2.127418 2.478794 1.079925 1.804642 0.000000 11 C 3.531999 4.265929 3.579646 3.346572 4.320781 12 H 4.189520 5.058972 4.107676 3.604795 4.908857 13 H 3.609486 4.183293 4.029588 3.996437 4.826846 14 C 3.244327 3.879770 2.968607 2.868278 3.435447 15 H 3.054986 3.396600 2.941487 3.215031 3.206367 16 H 3.721052 4.428698 3.044080 2.709910 3.323041 11 12 13 14 15 11 C 0.000000 12 H 1.080901 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126060 2.124284 0.000000 15 H 2.124284 3.099692 2.517186 1.081759 0.000000 16 H 2.126060 2.524269 3.099692 1.080901 1.803895 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): 3.9803911 2.6155747 1.8531983 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 136.8276603049 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.734514796512E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-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=9.69D-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 0.001125108 0.000017065 0.000323804 2 1 0.000100721 0.000002599 0.000032308 3 1 0.000107893 0.000002514 0.000037853 4 6 0.000838298 -0.000001363 0.000133976 5 1 0.000058152 -0.000000222 0.000005550 6 6 0.000838299 0.000001383 0.000133976 7 1 0.000058152 0.000000224 0.000005550 8 6 0.001125112 -0.000017038 0.000323807 9 1 0.000100722 -0.000002597 0.000032308 10 1 0.000107892 -0.000002511 0.000037853 11 6 -0.001907083 -0.000007714 -0.000459041 12 1 -0.000203391 0.000003081 -0.000064174 13 1 -0.000119702 0.000003785 -0.000010276 14 6 -0.001907082 0.000007668 -0.000459043 15 1 -0.000119701 -0.000003788 -0.000010276 16 1 -0.000203391 -0.000003085 -0.000064174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907083 RMS 0.000501127 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 = 0.002828416 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27057 # 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 0.725154 -1.506463 0.653431 2 1 0 0.178424 -1.118940 1.501767 3 1 0 0.743355 -2.585554 0.614933 4 6 0 1.319266 -0.734045 -0.260253 5 1 0 1.859105 -1.184510 -1.098837 6 6 0 1.319249 0.734076 -0.260251 7 1 0 1.859077 1.184556 -1.098834 8 6 0 0.725117 1.506478 0.653435 9 1 0 0.178397 1.118939 1.501770 10 1 0 0.743292 2.585569 0.614940 11 6 0 -1.950857 -0.663903 -0.409815 12 1 0 -2.337875 -1.262102 0.403055 13 1 0 -1.556558 -1.258656 -1.222844 14 6 0 -1.950871 0.663860 -0.409818 15 1 0 -1.556585 1.258617 -1.222851 16 1 0 -2.337902 1.262055 0.403048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804600 0.000000 4 C 1.335821 2.134099 2.127372 0.000000 5 H 2.111858 3.097116 2.478877 1.094334 0.000000 6 C 2.491542 2.799974 3.481027 1.468121 2.162323 7 H 3.405554 3.859250 4.289005 2.162324 2.369065 8 C 3.012941 2.812714 4.092254 2.491542 3.405554 9 H 2.812713 2.237878 3.850834 2.799974 3.859250 10 H 4.092254 3.850834 5.171124 3.481027 4.289005 11 C 3.000239 2.897420 3.464336 3.274293 3.906609 12 H 3.082945 2.749441 3.360118 3.754132 4.458289 13 H 2.964460 3.233139 3.229192 3.077688 3.418717 14 C 3.605817 3.371414 4.343693 3.559538 4.290354 15 H 4.046287 4.010807 4.841986 3.628749 4.201331 16 H 4.136387 3.634312 4.933877 4.218918 5.084900 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.134099 3.097116 1.081093 0.000000 10 H 2.127372 2.478877 1.079931 1.804600 0.000000 11 C 3.559538 4.290355 3.605814 3.371409 4.343689 12 H 4.218917 5.084900 4.136381 3.634303 4.933869 13 H 3.628751 4.201336 4.046286 4.010803 4.841986 14 C 3.274292 3.906606 3.000238 2.897421 3.464334 15 H 3.077688 3.418715 2.964464 3.233145 3.229197 16 H 3.754128 4.458283 3.082941 2.749442 3.360111 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081767 1.803888 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.124279 3.099679 2.517273 1.081767 0.000000 16 H 2.125998 2.524158 3.099679 1.080917 1.803888 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): 3.9794123 2.5684589 1.8298909 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 136.5436606191 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.731914599595E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-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=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-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 0.000921428 0.000017520 0.000241187 2 1 0.000080264 0.000002808 0.000022911 3 1 0.000086487 0.000002220 0.000028134 4 6 0.000757595 0.000000439 0.000123738 5 1 0.000057537 -0.000000449 0.000008029 6 6 0.000757597 -0.000000421 0.000123740 7 1 0.000057538 0.000000450 0.000008030 8 6 0.000921430 -0.000017498 0.000241188 9 1 0.000080263 -0.000002806 0.000022910 10 1 0.000086489 -0.000002218 0.000028135 11 6 -0.001626430 -0.000009944 -0.000364534 12 1 -0.000179395 0.000004504 -0.000060263 13 1 -0.000097490 0.000005265 0.000000796 14 6 -0.001626428 0.000009905 -0.000364535 15 1 -0.000097490 -0.000005267 0.000000796 16 1 -0.000179395 -0.000004508 -0.000060263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626430 RMS 0.000425197 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 = 0.003977675 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53186 # 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 0.736577 -1.506219 0.656259 2 1 0 0.189580 -1.118514 1.504321 3 1 0 0.755951 -2.585334 0.618829 4 6 0 1.329055 -0.734060 -0.258611 5 1 0 1.868360 -1.184593 -1.097501 6 6 0 1.329038 0.734091 -0.258609 7 1 0 1.868333 1.184639 -1.097498 8 6 0 0.736541 1.506234 0.656262 9 1 0 0.189552 1.118513 1.504324 10 1 0 0.755889 2.585349 0.618836 11 6 0 -1.971419 -0.663878 -0.414224 12 1 0 -2.365687 -1.262050 0.395201 13 1 0 -1.569496 -1.258688 -1.223489 14 6 0 -1.971433 0.663834 -0.414228 15 1 0 -1.569522 1.258649 -1.223496 16 1 0 -2.365714 1.262002 0.395194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804559 0.000000 4 C 1.335757 2.134043 2.127337 0.000000 5 H 2.111883 3.097120 2.478975 1.094334 0.000000 6 C 2.491381 2.799720 3.480934 1.468150 2.162396 7 H 3.405474 3.859040 4.289040 2.162396 2.369233 8 C 3.012453 2.812058 4.091785 2.491381 3.405474 9 H 2.812058 2.237027 3.850115 2.799720 3.859040 10 H 4.091785 3.850115 5.170682 3.480934 4.289040 11 C 3.031289 2.925308 3.492526 3.304885 3.934707 12 H 3.122789 2.789290 3.397899 3.789111 4.490135 13 H 2.985414 3.248838 3.249897 3.099649 3.440962 14 C 3.631582 3.395228 4.366111 3.587693 4.315966 15 H 4.061535 4.023224 4.855738 3.647416 4.219519 16 H 4.165983 3.664225 4.959516 4.250063 5.112861 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111883 0.000000 9 H 2.134043 3.097120 1.081079 0.000000 10 H 2.127337 2.478975 1.079937 1.804559 0.000000 11 C 3.587693 4.315967 3.631579 3.395223 4.366107 12 H 4.250063 5.112862 4.165977 3.664216 4.959508 13 H 3.647418 4.219525 4.061535 4.023220 4.855739 14 C 3.304884 3.934704 3.031288 2.925308 3.492524 15 H 3.099648 3.440959 2.985417 3.248843 3.249901 16 H 3.789108 4.490129 3.122785 2.789291 3.397892 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125944 2.124277 0.000000 15 H 2.124277 3.099674 2.517337 1.081782 0.000000 16 H 2.125944 2.524052 3.099674 1.080937 1.803909 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): 3.9792809 2.5224998 1.8067521 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 136.2646473902 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729706675689E-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=1.48D-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 0.000750828 0.000013553 0.000172547 2 1 0.000062580 0.000002228 0.000014774 3 1 0.000069426 0.000001675 0.000020160 4 6 0.000682130 0.000001602 0.000114366 5 1 0.000056380 -0.000000434 0.000009994 6 6 0.000682133 -0.000001586 0.000114367 7 1 0.000056380 0.000000436 0.000009994 8 6 0.000750831 -0.000013535 0.000172550 9 1 0.000062581 -0.000002226 0.000014775 10 1 0.000069425 -0.000001674 0.000020159 11 6 -0.001384772 -0.000013263 -0.000285138 12 1 -0.000158179 0.000006751 -0.000059456 13 1 -0.000078397 0.000007531 0.000012752 14 6 -0.001384770 0.000013230 -0.000285139 15 1 -0.000078396 -0.000007533 0.000012751 16 1 -0.000158179 -0.000006755 -0.000059456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384772 RMS 0.000360484 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 = 0.006561309 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79313 # 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 0.747516 -1.505996 0.658558 2 1 0 0.199632 -1.118135 1.505967 3 1 0 0.767867 -2.585131 0.622036 4 6 0 1.339401 -0.734070 -0.256813 5 1 0 1.878959 -1.184669 -1.095506 6 6 0 1.339383 0.734102 -0.256811 7 1 0 1.878931 1.184716 -1.095503 8 6 0 0.747480 1.506011 0.658562 9 1 0 0.199604 1.118135 1.505969 10 1 0 0.767805 2.585146 0.622043 11 6 0 -1.992001 -0.663856 -0.418243 12 1 0 -2.395208 -1.262001 0.386821 13 1 0 -1.580908 -1.258708 -1.222893 14 6 0 -1.992015 0.663812 -0.418247 15 1 0 -1.580935 1.258668 -1.222900 16 1 0 -2.395235 1.261953 0.386814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804522 0.000000 4 C 1.335702 2.134003 2.127310 0.000000 5 H 2.111908 3.097132 2.479066 1.094335 0.000000 6 C 2.491234 2.799500 3.480848 1.468172 2.162460 7 H 3.405402 3.858862 4.289073 2.162460 2.369385 8 C 3.012007 2.811472 4.091356 2.491234 3.405402 9 H 2.811472 2.236270 3.849472 2.799500 3.858862 10 H 4.091356 3.849472 5.170276 3.480848 4.289073 11 C 3.061642 2.951645 3.519993 3.336050 3.964122 12 H 3.163873 2.829555 3.436720 3.826262 4.524576 13 H 3.003759 3.261405 3.268013 3.120378 3.463004 14 C 3.656857 3.417784 4.388025 3.616416 4.342811 15 H 4.074916 4.033154 4.867798 3.665064 4.237570 16 H 4.196698 3.694680 4.986041 4.283208 5.143149 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.134003 3.097132 1.081071 0.000000 10 H 2.127310 2.479066 1.079944 1.804522 0.000000 11 C 3.616416 4.342812 3.656854 3.417779 4.388022 12 H 4.283207 5.143149 4.196692 3.694671 4.986033 13 H 3.665066 4.237575 4.074915 4.033150 4.867798 14 C 3.336048 3.964120 3.061641 2.951646 3.519991 15 H 3.120378 3.463001 3.003763 3.261410 3.268017 16 H 3.826259 4.524570 3.163869 2.829555 3.436713 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327667 2.125901 2.124276 0.000000 15 H 2.124276 3.099681 2.517377 1.081808 0.000000 16 H 2.125901 2.523955 3.099681 1.080964 1.803961 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): 3.9799843 2.4778042 1.7838175 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 135.9913346404 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.727830165809E-01 A.U. after 9 cycles NFock= 8 Conv=0.92D-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=1.97D-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=4.86D-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=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.86D-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 0.000608325 0.000008987 0.000115876 2 1 0.000047610 0.000001435 0.000007652 3 1 0.000055682 0.000001149 0.000013768 4 6 0.000612994 0.000002080 0.000105508 5 1 0.000054716 -0.000000292 0.000011679 6 6 0.000612997 -0.000002066 0.000105510 7 1 0.000054718 0.000000293 0.000011680 8 6 0.000608324 -0.000008972 0.000115875 9 1 0.000047608 -0.000001434 0.000007651 10 1 0.000055684 -0.000001148 0.000013769 11 6 -0.001177683 -0.000018436 -0.000218589 12 1 -0.000138901 0.000010330 -0.000062592 13 1 -0.000062744 0.000011077 0.000026698 14 6 -0.001177685 0.000018407 -0.000218591 15 1 -0.000062744 -0.000011078 0.000026698 16 1 -0.000138901 -0.000010334 -0.000062592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177685 RMS 0.000305666 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 = 0.011451386 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05439 # 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 0.757897 -1.505812 0.660270 2 1 0 0.208368 -1.117836 1.506558 3 1 0 0.779090 -2.584964 0.624516 4 6 0 1.350298 -0.734079 -0.254861 5 1 0 1.890999 -1.184729 -1.092794 6 6 0 1.350280 0.734110 -0.254859 7 1 0 1.890972 1.184776 -1.092790 8 6 0 0.757861 1.505827 0.660273 9 1 0 0.208340 1.117836 1.506560 10 1 0 0.779028 2.584979 0.624523 11 6 0 -2.012528 -0.663837 -0.421810 12 1 0 -2.426796 -1.261960 0.377685 13 1 0 -1.590259 -1.258714 -1.220689 14 6 0 -2.012542 0.663792 -0.421814 15 1 0 -1.590286 1.258674 -1.220696 16 1 0 -2.426823 1.261911 0.377678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081069 0.000000 3 H 1.079951 1.804490 0.000000 4 C 1.335655 2.133980 2.127289 0.000000 5 H 2.111930 3.097152 2.479144 1.094338 0.000000 6 C 2.491110 2.799332 3.480777 1.468189 2.162512 7 H 3.405341 3.858729 4.289098 2.162512 2.369506 8 C 3.011640 2.811005 4.091002 2.491110 3.405341 9 H 2.811005 2.235672 3.848958 2.799332 3.858729 10 H 4.091002 3.848958 5.169943 3.480777 4.289098 11 C 3.091128 2.976088 3.546640 3.367700 3.994881 12 H 3.206492 2.870403 3.476919 3.865903 4.561977 13 H 3.018758 3.269982 3.282916 3.139258 3.484393 14 C 3.681497 3.438788 4.409357 3.645629 4.370913 15 H 4.085876 4.039910 4.877735 3.681159 4.255106 16 H 4.228781 3.725829 5.013706 4.318648 5.176092 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.133980 3.097152 1.081069 0.000000 10 H 2.127289 2.479144 1.079951 1.804490 0.000000 11 C 3.645629 4.370915 3.681494 3.438782 4.409354 12 H 4.318647 5.176093 4.228775 3.725819 5.013699 13 H 3.681161 4.255112 4.085875 4.039906 4.877736 14 C 3.367699 3.994879 3.091127 2.976088 3.546638 15 H 3.139258 3.484391 3.018762 3.269987 3.282921 16 H 3.865900 4.561971 3.206488 2.870404 3.476912 11 12 13 14 15 11 C 0.000000 12 H 1.081000 0.000000 13 H 1.081849 1.804052 0.000000 14 C 1.327629 2.125870 2.124277 0.000000 15 H 2.124277 3.099704 2.517388 1.081849 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804052 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): 3.9815912 2.4345139 1.7611597 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 135.7250156463 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.726230876115E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=9.58D-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 0.000489826 0.000005802 0.000069041 2 1 0.000035233 0.000000681 0.000001220 3 1 0.000044538 0.000000780 0.000008740 4 6 0.000550663 0.000001722 0.000097314 5 1 0.000052598 -0.000000053 0.000013365 6 6 0.000550666 -0.000001708 0.000097316 7 1 0.000052597 0.000000054 0.000013366 8 6 0.000489827 -0.000005790 0.000069042 9 1 0.000035234 -0.000000680 0.000001219 10 1 0.000044538 -0.000000779 0.000008740 11 6 -0.001001260 -0.000026622 -0.000162887 12 1 -0.000120360 0.000016021 -0.000071043 13 1 -0.000051241 0.000016670 0.000044248 14 6 -0.001001259 0.000026598 -0.000162886 15 1 -0.000051241 -0.000016671 0.000044248 16 1 -0.000120359 -0.000016024 -0.000071044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001260 RMS 0.000259655 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 = 0.020479657 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31563 # 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 0.767624 -1.505668 0.661330 2 1 0 0.215566 -1.117616 1.505942 3 1 0 0.789566 -2.584834 0.626238 4 6 0 1.361725 -0.734085 -0.252767 5 1 0 1.904558 -1.184773 -1.089308 6 6 0 1.361707 0.734117 -0.252765 7 1 0 1.904531 1.184820 -1.089305 8 6 0 0.767588 1.505683 0.661334 9 1 0 0.215538 1.117616 1.505944 10 1 0 0.789504 2.584850 0.626245 11 6 0 -2.032888 -0.663820 -0.424853 12 1 0 -2.460840 -1.261926 0.367483 13 1 0 -1.596907 -1.258704 -1.216413 14 6 0 -2.032902 0.663775 -0.424856 15 1 0 -1.596934 1.258663 -1.216420 16 1 0 -2.460866 1.261877 0.367476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804462 0.000000 4 C 1.335616 2.133971 2.127273 0.000000 5 H 2.111949 3.097181 2.479210 1.094344 0.000000 6 C 2.491012 2.799215 3.480723 1.468202 2.162551 7 H 3.405291 3.858642 4.289117 2.162551 2.369593 8 C 3.011351 2.810656 4.090727 2.491012 3.405291 9 H 2.810656 2.235232 3.848575 2.799215 3.858642 10 H 4.090727 3.848575 5.169684 3.480723 4.289117 11 C 3.119514 2.998239 3.572300 3.399698 4.026956 12 H 3.250959 2.912054 3.518831 3.908366 4.602705 13 H 3.029508 3.273557 3.293818 3.155525 3.504551 14 C 3.705297 3.457881 4.429964 3.675203 4.400252 15 H 4.093728 4.042661 4.885002 3.695042 4.271649 16 H 4.262488 3.757842 5.042762 4.356692 5.212029 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.133971 3.097181 1.081074 0.000000 10 H 2.127273 2.479210 1.079960 1.804462 0.000000 11 C 3.675203 4.400253 3.705295 3.457876 4.429961 12 H 4.356692 5.212030 4.262482 3.757833 5.042755 13 H 3.695044 4.271654 4.093727 4.042657 4.885002 14 C 3.399696 4.026953 3.119512 2.998240 3.572298 15 H 3.155525 3.504549 3.029511 3.273563 3.293823 16 H 3.908363 4.602699 3.250955 2.912054 3.518824 11 12 13 14 15 11 C 0.000000 12 H 1.081050 0.000000 13 H 1.081911 1.804194 0.000000 14 C 1.327596 2.125855 2.124283 0.000000 15 H 2.124283 3.099751 2.517367 1.081911 0.000000 16 H 2.125855 2.523803 3.099751 1.081050 1.804194 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): 3.9842348 2.3928265 1.7388924 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 135.4676371958 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.724860093274E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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=9.53D-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 0.000392050 0.000004709 0.000029998 2 1 0.000025337 0.000000001 -0.000004854 3 1 0.000035480 0.000000603 0.000004816 4 6 0.000495216 0.000000411 0.000090200 5 1 0.000050017 0.000000302 0.000015337 6 6 0.000495219 -0.000000400 0.000090203 7 1 0.000050019 -0.000000301 0.000015338 8 6 0.000392050 -0.000004699 0.000029998 9 1 0.000025335 0.000000000 -0.000004855 10 1 0.000035482 -0.000000602 0.000004816 11 6 -0.000852105 -0.000039521 -0.000116306 12 1 -0.000100821 0.000024968 -0.000086814 13 1 -0.000045175 0.000025433 0.000067624 14 6 -0.000852108 0.000039501 -0.000116310 15 1 -0.000045175 -0.000025435 0.000067624 16 1 -0.000100821 -0.000024971 -0.000086814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852108 RMS 0.000221684 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 = 0.036654405 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57683 # 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 0.776581 -1.505557 0.661676 2 1 0 0.221012 -1.117458 1.503976 3 1 0 0.799210 -2.584737 0.627172 4 6 0 1.373629 -0.734089 -0.250550 5 1 0 1.919658 -1.184802 -1.085007 6 6 0 1.373612 0.734122 -0.250548 7 1 0 1.919632 1.184850 -1.085003 8 6 0 0.776545 1.505572 0.661679 9 1 0 0.220983 1.117458 1.503978 10 1 0 0.799148 2.584753 0.627179 11 6 0 -2.052918 -0.663806 -0.427291 12 1 0 -2.497699 -1.261902 0.355826 13 1 0 -1.600145 -1.258674 -1.209504 14 6 0 -2.052932 0.663761 -0.427294 15 1 0 -1.600172 1.258633 -1.209511 16 1 0 -2.497726 1.261852 0.355819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081087 0.000000 3 H 1.079969 1.804441 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097220 2.479270 1.094353 0.000000 6 C 2.490935 2.799141 3.480682 1.468211 2.162581 7 H 3.405251 3.858593 4.289134 2.162581 2.369652 8 C 3.011129 2.810403 4.090517 2.490935 3.405251 9 H 2.810403 2.234916 3.848296 2.799141 3.858593 10 H 4.090517 3.848296 5.169489 3.480682 4.289134 11 C 3.146499 3.017672 3.596734 3.431822 4.060220 12 H 3.297548 2.954742 3.562742 3.953918 4.647041 13 H 3.034979 3.271014 3.299807 3.168299 3.522779 14 C 3.727994 3.474675 4.449646 3.704936 4.430716 15 H 4.097688 4.040487 4.888960 3.705948 4.286617 16 H 4.298045 3.790899 5.073427 4.397597 5.251227 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.133978 3.097220 1.081087 0.000000 10 H 2.127263 2.479270 1.079969 1.804441 0.000000 11 C 3.704936 4.430718 3.727991 3.474669 4.449643 12 H 4.397596 5.251228 4.298039 3.790889 5.073420 13 H 3.705950 4.286623 4.097687 4.040482 4.888961 14 C 3.431821 4.060219 3.146498 3.017672 3.596733 15 H 3.168299 3.522778 3.034983 3.271019 3.299812 16 H 3.953915 4.647036 3.297545 2.954742 3.562736 11 12 13 14 15 11 C 0.000000 12 H 1.081120 0.000000 13 H 1.082002 1.804404 0.000000 14 C 1.327567 2.125858 2.124294 0.000000 15 H 2.124294 3.099828 2.517307 1.082002 0.000000 16 H 2.125858 2.523754 3.099829 1.081120 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880820 2.3530107 1.7171740 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 135.2218279129 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.723673498362E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 0.000312351 0.000005799 -0.000003102 2 1 0.000017796 -0.000000667 -0.000010883 3 1 0.000028153 0.000000612 0.000001752 4 6 0.000446471 -0.000002044 0.000084690 5 1 0.000046989 0.000000816 0.000017852 6 6 0.000446472 0.000002056 0.000084690 7 1 0.000046988 -0.000000815 0.000017852 8 6 0.000312353 -0.000005792 -0.000003101 9 1 0.000017798 0.000000668 -0.000010883 10 1 0.000028151 -0.000000611 0.000001752 11 6 -0.000727324 -0.000059287 -0.000077409 12 1 -0.000077896 0.000038626 -0.000112370 13 1 -0.000046543 0.000038807 0.000099469 14 6 -0.000727322 0.000059269 -0.000077407 15 1 -0.000046542 -0.000038807 0.000099469 16 1 -0.000077895 -0.000038629 -0.000112370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727324 RMS 0.000191500 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 = 0.064389598 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83799 # 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 0.784649 -1.505471 0.661254 2 1 0 0.224535 -1.117345 1.500553 3 1 0 0.807925 -2.584664 0.627294 4 6 0 1.385912 -0.734093 -0.248238 5 1 0 1.936235 -1.184821 -1.079876 6 6 0 1.385895 0.734125 -0.248236 7 1 0 1.936207 1.184869 -1.079872 8 6 0 0.784612 1.505486 0.661258 9 1 0 0.224507 1.117345 1.500555 10 1 0 0.807863 2.584680 0.627300 11 6 0 -2.072407 -0.663795 -0.429049 12 1 0 -2.537593 -1.261888 0.342258 13 1 0 -1.599311 -1.258622 -1.199350 14 6 0 -2.072421 0.663749 -0.429052 15 1 0 -1.599338 1.258581 -1.199357 16 1 0 -2.537620 1.261837 0.342251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804425 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111989 3.097270 2.479328 1.094364 0.000000 6 C 2.490875 2.799100 3.480655 1.468218 2.162604 7 H 3.405222 3.858575 4.289150 2.162604 2.369690 8 C 3.010957 2.810222 4.090358 2.490875 3.405222 9 H 2.810222 2.234690 3.848094 2.799100 3.858575 10 H 4.090358 3.848094 5.169344 3.480655 4.289150 11 C 3.171742 3.033977 3.619657 3.463757 4.094418 12 H 3.346398 2.998648 3.608805 4.002642 4.695055 13 H 3.034147 3.261265 3.299970 3.176682 3.538334 14 C 3.749284 3.488793 4.468159 3.734532 4.462074 15 H 4.096981 4.032499 4.888978 3.713098 4.299391 16 H 4.335576 3.825136 5.105829 4.441454 5.293765 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111989 0.000000 9 H 2.133998 3.097270 1.081107 0.000000 10 H 2.127260 2.479328 1.079978 1.804425 0.000000 11 C 3.734532 4.462075 3.749281 3.488789 4.468156 12 H 4.441454 5.293766 4.335571 3.825127 5.105822 13 H 3.713101 4.299397 4.096980 4.032496 4.888979 14 C 3.463755 4.094415 3.171741 3.033977 3.619655 15 H 3.176681 3.538331 3.034151 3.261271 3.299975 16 H 4.002639 4.695049 3.346395 2.998648 3.608798 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804699 0.000000 14 C 1.327543 2.125884 2.124311 0.000000 15 H 2.124311 3.099946 2.517203 1.082129 0.000000 16 H 2.125884 2.523725 3.099946 1.081216 1.804699 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): 3.9932987 2.3153985 1.6962037 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 134.9907835674 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.722630415372E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-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=4.88D-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=1.81D-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 0.000248538 0.000008863 -0.000031649 2 1 0.000012463 -0.000001385 -0.000017033 3 1 0.000022272 0.000000774 -0.000000657 4 6 0.000404175 -0.000005666 0.000081119 5 1 0.000043530 0.000001514 0.000021045 6 6 0.000404176 0.000005673 0.000081119 7 1 0.000043534 -0.000001513 0.000021044 8 6 0.000248538 -0.000008856 -0.000031647 9 1 0.000012458 0.000001385 -0.000017033 10 1 0.000022275 -0.000000774 -0.000000656 11 6 -0.000624395 -0.000087996 -0.000045037 12 1 -0.000048712 0.000058395 -0.000149769 13 1 -0.000057871 0.000058180 0.000141981 14 6 -0.000624399 0.000087981 -0.000045042 15 1 -0.000057870 -0.000058182 0.000141983 16 1 -0.000048712 -0.000058396 -0.000149767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624399 RMS 0.000169663 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 = 0.106064925 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09912 # 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 0.791728 -1.505404 0.660047 2 1 0 0.226067 -1.117264 1.495648 3 1 0 0.815628 -2.584610 0.626606 4 6 0 1.398420 -0.734096 -0.245863 5 1 0 1.954092 -1.184832 -1.073950 6 6 0 1.398403 0.734128 -0.245861 7 1 0 1.954065 1.184881 -1.073945 8 6 0 0.791692 1.505420 0.660051 9 1 0 0.226038 1.117265 1.495649 10 1 0 0.815567 2.584626 0.626613 11 6 0 -2.091118 -0.663784 -0.430078 12 1 0 -2.580451 -1.261885 0.326311 13 1 0 -1.593980 -1.258545 -1.185379 14 6 0 -2.091132 0.663738 -0.430082 15 1 0 -1.594007 1.258505 -1.185386 16 1 0 -2.580478 1.261832 0.326303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.079988 1.804416 0.000000 4 C 1.335539 2.134031 2.127264 0.000000 5 H 2.112014 3.097332 2.479389 1.094378 0.000000 6 C 2.490829 2.799085 3.480639 1.468224 2.162622 7 H 3.405201 3.858582 4.289169 2.162622 2.369713 8 C 3.010825 2.810094 4.090237 2.490829 3.405201 9 H 2.810094 2.234529 3.847951 2.799085 3.858582 10 H 4.090237 3.847951 5.169236 3.480639 4.289169 11 C 3.194918 3.046869 3.640787 3.495105 4.129138 12 H 3.397392 3.043815 3.656929 4.054301 4.746445 13 H 3.026242 3.243522 3.293622 3.179968 3.550586 14 C 3.768878 3.499974 4.485266 3.763622 4.493953 15 H 4.091033 4.018070 4.884587 3.715882 4.309445 16 H 4.375015 3.860591 5.139925 4.488065 5.339400 6 7 8 9 10 6 C 0.000000 7 H 1.094378 0.000000 8 C 1.335539 2.112014 0.000000 9 H 2.134031 3.097332 1.081135 0.000000 10 H 2.127264 2.479389 1.079988 1.804416 0.000000 11 C 3.763623 4.493956 3.768876 3.499968 4.485263 12 H 4.488065 5.339402 4.375009 3.860581 5.139919 13 H 3.715885 4.309452 4.091032 4.018065 4.884588 14 C 3.495104 4.129137 3.194917 3.046868 3.640785 15 H 3.179968 3.550585 3.026245 3.243526 3.293628 16 H 4.054298 4.746441 3.397389 3.043814 3.656923 11 12 13 14 15 11 C 0.000000 12 H 1.081339 0.000000 13 H 1.082296 1.805087 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124336 3.100107 2.517050 1.082296 0.000000 16 H 2.125932 2.523717 3.100107 1.081339 1.805087 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): 4.0000032 2.2803284 1.6761961 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 134.7778000282 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.721693778016E-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=1.28D-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 0.000198670 0.000013409 -0.000056385 2 1 0.000009064 -0.000002160 -0.000023207 3 1 0.000017635 0.000001045 -0.000002556 4 6 0.000368021 -0.000010226 0.000079451 5 1 0.000039766 0.000002362 0.000024799 6 6 0.000368023 0.000010239 0.000079454 7 1 0.000039762 -0.000002363 0.000024801 8 6 0.000198673 -0.000013406 -0.000056386 9 1 0.000009070 0.000002161 -0.000023210 10 1 0.000017632 -0.000001045 -0.000002556 11 6 -0.000541037 -0.000126328 -0.000018359 12 1 -0.000010822 0.000084723 -0.000198813 13 1 -0.000081302 0.000084008 0.000195068 14 6 -0.000541036 0.000126315 -0.000018355 15 1 -0.000081300 -0.000084008 0.000195067 16 1 -0.000010819 -0.000084726 -0.000198814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541037 RMS 0.000157505 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 = 0.169528259 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36022 # 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 0.797787 -1.505354 0.658092 2 1 0 0.225702 -1.117209 1.489351 3 1 0 0.822294 -2.584572 0.625159 4 6 0 1.410968 -0.734098 -0.243462 5 1 0 1.972913 -1.184838 -1.067323 6 6 0 1.410951 0.734131 -0.243460 7 1 0 1.972885 1.184886 -1.067320 8 6 0 0.797750 1.505370 0.658096 9 1 0 0.225674 1.117210 1.489353 10 1 0 0.822232 2.584589 0.625165 11 6 0 -2.108847 -0.663776 -0.430384 12 1 0 -2.625816 -1.261891 0.307591 13 1 0 -1.584187 -1.258442 -1.167205 14 6 0 -2.108861 0.663729 -0.430388 15 1 0 -1.584214 1.258402 -1.167213 16 1 0 -2.625843 1.261838 0.307583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 H 1.079999 1.804412 0.000000 4 C 1.335525 2.134074 2.127274 0.000000 5 H 2.112039 3.097403 2.479451 1.094393 0.000000 6 C 2.490795 2.799091 3.480633 1.468229 2.162636 7 H 3.405186 3.858609 4.289191 2.162636 2.369724 8 C 3.010724 2.810008 4.090148 2.490795 3.405186 9 H 2.810008 2.234419 3.847853 2.799091 3.858609 10 H 4.090148 3.847853 5.169161 3.480633 4.289191 11 C 3.215828 3.056322 3.659948 3.525476 4.163888 12 H 3.450099 3.090088 3.706723 4.108267 4.800483 13 H 3.011059 3.217598 3.280601 3.177923 3.559263 14 C 3.786596 3.508179 4.500812 3.791841 4.525899 15 H 4.079707 3.997080 4.875687 3.714093 4.316543 16 H 4.416044 3.897146 5.175458 4.536877 5.387499 6 7 8 9 10 6 C 0.000000 7 H 1.094393 0.000000 8 C 1.335525 2.112039 0.000000 9 H 2.134074 3.097403 1.081170 0.000000 10 H 2.127274 2.479451 1.079999 1.804412 0.000000 11 C 3.791841 4.525901 3.786593 3.508175 4.500809 12 H 4.536877 5.387500 4.416039 3.897138 5.175452 13 H 3.714095 4.316549 4.079706 3.997077 4.875688 14 C 3.525475 4.163885 3.215827 3.056322 3.659946 15 H 3.177922 3.559260 3.011062 3.217604 3.280606 16 H 4.108263 4.800477 3.450095 3.090089 3.706717 11 12 13 14 15 11 C 0.000000 12 H 1.081483 0.000000 13 H 1.082498 1.805554 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.124364 3.100300 2.516843 1.082498 0.000000 16 H 2.125998 2.523729 3.100300 1.081483 1.805554 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): 4.0082187 2.2480299 1.6573240 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 134.5853610764 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.720831102822E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 0.000160892 0.000018604 -0.000077307 2 1 0.000007210 -0.000002924 -0.000028966 3 1 0.000014054 0.000001357 -0.000004043 4 6 0.000337655 -0.000015141 0.000079176 5 1 0.000035924 0.000003261 0.000028687 6 6 0.000337654 0.000015145 0.000079172 7 1 0.000035928 -0.000003258 0.000028683 8 6 0.000160892 -0.000018597 -0.000077304 9 1 0.000007205 0.000002923 -0.000028962 10 1 0.000014057 -0.000001355 -0.000004043 11 6 -0.000475007 -0.000171966 0.000003191 12 1 0.000036234 0.000116038 -0.000255120 13 1 -0.000116963 0.000114726 0.000254381 14 6 -0.000475009 0.000171955 0.000003187 15 1 -0.000116961 -0.000114730 0.000254384 16 1 0.000036235 -0.000116037 -0.000255117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475009 RMS 0.000155802 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 = 0.248244461 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62134 # 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 0.802893 -1.505316 0.655490 2 1 0 0.223726 -1.117176 1.481884 3 1 0 0.827991 -2.584548 0.623054 4 6 0 1.423383 -0.734100 -0.241068 5 1 0 1.992305 -1.184839 -1.060148 6 6 0 1.423366 0.734134 -0.241065 7 1 0 1.992278 1.184888 -1.060144 8 6 0 0.802857 1.505333 0.655493 9 1 0 0.223697 1.117177 1.481885 10 1 0 0.827930 2.584565 0.623060 11 6 0 -2.125502 -0.663768 -0.430037 12 1 0 -2.672880 -1.261908 0.285877 13 1 0 -1.570552 -1.258312 -1.144757 14 6 0 -2.125516 0.663720 -0.430041 15 1 0 -1.570578 1.258273 -1.144764 16 1 0 -2.672907 1.261853 0.285870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081210 0.000000 3 H 1.080010 1.804413 0.000000 4 C 1.335514 2.134124 2.127287 0.000000 5 H 2.112065 3.097479 2.479511 1.094408 0.000000 6 C 2.490770 2.799114 3.480635 1.468234 2.162647 7 H 3.405177 3.858650 4.289214 2.162647 2.369727 8 C 3.010649 2.809959 4.090086 2.490770 3.405177 9 H 2.809959 2.234353 3.847795 2.799114 3.858650 10 H 4.090086 3.847795 5.169112 3.480635 4.289214 11 C 3.234513 3.062661 3.677162 3.554609 4.198201 12 H 3.503835 3.137149 3.757548 4.163607 4.856097 13 H 2.989170 3.184115 3.261451 3.170977 3.564618 14 C 3.802457 3.513685 4.514805 3.818940 4.557484 15 H 4.063459 3.970083 4.862672 3.708102 4.320890 16 H 4.458142 3.934553 5.211984 4.587056 5.437119 6 7 8 9 10 6 C 0.000000 7 H 1.094408 0.000000 8 C 1.335514 2.112065 0.000000 9 H 2.134124 3.097479 1.081210 0.000000 10 H 2.127287 2.479511 1.080010 1.804413 0.000000 11 C 3.818940 4.557486 3.802455 3.513680 4.514802 12 H 4.587056 5.437121 4.458137 3.934545 5.211978 13 H 3.708105 4.320896 4.063459 3.970079 4.862674 14 C 3.554607 4.198199 3.234512 3.062660 3.677161 15 H 3.170977 3.564616 2.989174 3.184120 3.261456 16 H 4.163604 4.856091 3.503832 3.137149 3.757542 11 12 13 14 15 11 C 0.000000 12 H 1.081631 0.000000 13 H 1.082718 1.806060 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.124386 3.100502 2.516585 1.082718 0.000000 16 H 2.126074 2.523761 3.100502 1.081631 1.806060 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): 4.0178439 2.2184944 1.6396479 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 134.4140702976 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.720016322699E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 0.000133401 0.000023400 -0.000093796 2 1 0.000006395 -0.000003566 -0.000033634 3 1 0.000011388 0.000001633 -0.000005174 4 6 0.000312562 -0.000019593 0.000079445 5 1 0.000032323 0.000004054 0.000032052 6 6 0.000312564 0.000019603 0.000079449 7 1 0.000032322 -0.000004054 0.000032055 8 6 0.000133402 -0.000023397 -0.000093799 9 1 0.000006397 0.000003566 -0.000033638 10 1 0.000011387 -0.000001633 -0.000005173 11 6 -0.000424050 -0.000219282 0.000019860 12 1 0.000089719 0.000148528 -0.000310165 13 1 -0.000161743 0.000146530 0.000311411 14 6 -0.000424052 0.000219272 0.000019860 15 1 -0.000161740 -0.000146531 0.000311412 16 1 0.000089724 -0.000148528 -0.000310164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424052 RMS 0.000162555 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 = 0.333065769 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88250 # 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 0.807224 -1.505291 0.652391 2 1 0 0.220575 -1.117165 1.473553 3 1 0 0.832892 -2.584536 0.620436 4 6 0 1.435557 -0.734103 -0.238697 5 1 0 2.011900 -1.184837 -1.052595 6 6 0 1.435540 0.734137 -0.238695 7 1 0 2.011873 1.184887 -1.052591 8 6 0 0.807188 1.505307 0.652395 9 1 0 0.220547 1.117166 1.473555 10 1 0 0.832831 2.584553 0.620443 11 6 0 -2.141160 -0.663760 -0.429170 12 1 0 -2.720663 -1.261931 0.261177 13 1 0 -1.554205 -1.258160 -1.118316 14 6 0 -2.141174 0.663713 -0.429174 15 1 0 -1.554232 1.258121 -1.118323 16 1 0 -2.720689 1.261876 0.261170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081252 0.000000 3 H 1.080023 1.804416 0.000000 4 C 1.335504 2.134178 2.127303 0.000000 5 H 2.112087 3.097555 2.479567 1.094424 0.000000 6 C 2.490753 2.799152 3.480643 1.468240 2.162657 7 H 3.405172 3.858704 4.289238 2.162657 2.369723 8 C 3.010598 2.809943 4.090049 2.490753 3.405172 9 H 2.809943 2.234331 3.847775 2.799152 3.858704 10 H 4.090049 3.847775 5.169089 3.480643 4.289238 11 C 3.251295 3.066549 3.692700 3.582475 4.231794 12 H 3.557844 3.184602 3.808687 4.219317 4.912137 13 H 2.961896 3.144441 3.237401 3.160228 3.567464 14 C 3.816728 3.517066 4.527457 3.844889 4.588443 15 H 4.043309 3.938241 4.846406 3.698855 4.323153 16 H 4.500715 3.972498 5.248990 4.637691 5.487238 6 7 8 9 10 6 C 0.000000 7 H 1.094424 0.000000 8 C 1.335504 2.112087 0.000000 9 H 2.134178 3.097555 1.081252 0.000000 10 H 2.127303 2.479567 1.080023 1.804416 0.000000 11 C 3.844890 4.588446 3.816725 3.517061 4.527455 12 H 4.637691 5.487240 4.500710 3.972490 5.248984 13 H 3.698858 4.323160 4.043309 3.938237 4.846407 14 C 3.582474 4.231793 3.251293 3.066548 3.692699 15 H 3.160227 3.567463 2.961899 3.144445 3.237406 16 H 4.219314 4.912132 3.557841 3.184601 3.808681 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082935 1.806554 0.000000 14 C 1.327473 2.126146 2.124392 0.000000 15 H 2.124392 3.100684 2.516280 1.082935 0.000000 16 H 2.126146 2.523807 3.100684 1.081763 1.806554 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): 4.0286601 2.1914091 1.6230726 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 134.2620121622 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.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) = 0.719231766879E-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=9.27D-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 0.000114647 0.000026940 -0.000105036 2 1 0.000006207 -0.000003987 -0.000036644 3 1 0.000009521 0.000001816 -0.000005954 4 6 0.000291909 -0.000022903 0.000079435 5 1 0.000029181 0.000004618 0.000034340 6 6 0.000291909 0.000022910 0.000079436 7 1 0.000029181 -0.000004618 0.000034341 8 6 0.000114648 -0.000026938 -0.000105036 9 1 0.000006207 0.000003989 -0.000036645 10 1 0.000009522 -0.000001816 -0.000005955 11 6 -0.000385923 -0.000261251 0.000031701 12 1 0.000144279 0.000177445 -0.000354358 13 1 -0.000209823 0.000174649 0.000356516 14 6 -0.000385928 0.000261242 0.000031697 15 1 -0.000209820 -0.000174653 0.000356518 16 1 0.000144282 -0.000177443 -0.000354356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385928 RMS 0.000172991 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420105771 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807174 -1.505289 0.652443 2 1 0 0.220858 -1.117163 1.473794 3 1 0 0.832814 -2.584535 0.620477 4 6 0 1.435191 -0.734104 -0.238822 5 1 0 2.011227 -1.184839 -1.052887 6 6 0 1.435174 0.734137 -0.238819 7 1 0 2.011200 1.184889 -1.052883 8 6 0 0.807138 1.505305 0.652447 9 1 0 0.220830 1.117163 1.473796 10 1 0 0.832753 2.584552 0.620484 11 6 0 -2.140770 -0.663761 -0.429106 12 1 0 -2.721235 -1.261922 0.259229 13 1 0 -1.552855 -1.258139 -1.116254 14 6 0 -2.140784 0.663714 -0.429110 15 1 0 -1.552881 1.258099 -1.116261 16 1 0 -2.721262 1.261867 0.259222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.080024 1.804389 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097437 2.479506 1.094387 0.000000 6 C 2.490735 2.799093 3.480634 1.468241 2.162641 7 H 3.405124 3.858609 4.289205 2.162641 2.369728 8 C 3.010594 2.809924 4.090045 2.490735 3.405124 9 H 2.809924 2.234326 3.847759 2.799093 3.858609 10 H 4.090045 3.847759 5.169086 3.480634 4.289205 11 C 3.250891 3.066576 3.692316 3.581710 4.230804 12 H 3.558583 3.186226 3.809340 4.219304 4.911597 13 H 2.959579 3.142336 3.235271 3.157992 3.565399 14 C 3.816383 3.517089 4.527144 3.844177 4.587531 15 H 4.041595 3.936548 4.844960 3.696938 4.321439 16 H 4.501292 3.973793 5.249453 4.637676 5.486752 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134102 3.097437 1.081215 0.000000 10 H 2.127286 2.479506 1.080024 1.804389 0.000000 11 C 3.844177 4.587533 3.816381 3.517084 4.527142 12 H 4.637676 5.486754 4.501287 3.973785 5.249447 13 H 3.696941 4.321445 4.041595 3.936543 4.844961 14 C 3.581709 4.230802 3.250890 3.066575 3.692314 15 H 3.157992 3.565397 2.959583 3.142341 3.235276 16 H 4.219301 4.911592 3.558580 3.186225 3.809334 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082174 1.804738 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.123992 3.099602 2.516238 1.082174 0.000000 16 H 2.125749 2.523789 3.099602 1.080992 1.804738 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): 4.0288662 2.1921857 1.6234680 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 134.2733173032 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216922389E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103927 0.000000536 -0.000083723 2 1 -0.000007328 -0.000000021 -0.000018460 3 1 0.000009899 0.000000013 -0.000006035 4 6 0.000306513 -0.000000124 0.000059538 5 1 0.000041745 0.000000020 0.000016374 6 6 0.000306520 0.000000131 0.000059540 7 1 0.000041746 -0.000000019 0.000016375 8 6 0.000103925 -0.000000533 -0.000083725 9 1 -0.000007329 0.000000020 -0.000018461 10 1 0.000009900 -0.000000013 -0.000006034 11 6 -0.000389112 -0.000000324 0.000027718 12 1 -0.000103253 0.000000358 -0.000059044 13 1 0.000037604 0.000000770 0.000063630 14 6 -0.000389109 0.000000315 0.000027719 15 1 0.000037605 -0.000000769 0.000063630 16 1 -0.000103253 -0.000000360 -0.000059044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389112 RMS 0.000109855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625930 Magnitude of analytic gradient = 0.0007610965 Magnitude of difference = 0.0000048447 Angle between gradients (degrees)= 0.3465 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692926207 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14370 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811054 -1.505276 0.648969 2 1 0 0.216795 -1.117177 1.464710 3 1 0 0.837260 -2.584536 0.617469 4 6 0 1.447473 -0.734106 -0.236363 5 1 0 2.031415 -1.184833 -1.044852 6 6 0 1.447457 0.734140 -0.236361 7 1 0 2.031389 1.184883 -1.044846 8 6 0 0.811018 1.505293 0.648973 9 1 0 0.216766 1.117177 1.464711 10 1 0 0.837199 2.584553 0.617477 11 6 0 -2.156075 -0.663753 -0.427943 12 1 0 -2.768180 -1.261962 0.233762 13 1 0 -1.536653 -1.257992 -1.088485 14 6 0 -2.156089 0.663705 -0.427947 15 1 0 -1.536679 1.257953 -1.088493 16 1 0 -2.768206 1.261905 0.233754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081294 0.000000 3 H 1.080037 1.804421 0.000000 4 C 1.335495 2.134236 2.127318 0.000000 5 H 2.112106 3.097631 2.479614 1.094439 0.000000 6 C 2.490743 2.799204 3.480657 1.468246 2.162666 7 H 3.405171 3.858770 4.289261 2.162666 2.369716 8 C 3.010569 2.809960 4.090034 2.490743 3.405171 9 H 2.809960 2.234354 3.847793 2.799204 3.858770 10 H 4.090034 3.847793 5.169089 3.480657 4.289261 11 C 3.266766 3.068916 3.707068 3.609324 4.264642 12 H 3.611442 3.232070 3.859486 4.274504 4.967586 13 H 2.931148 3.100519 3.210213 3.147313 3.569084 14 C 3.829905 3.519130 4.539175 3.869915 4.618751 15 H 4.020704 3.903173 4.828107 3.687762 4.324396 16 H 4.543215 4.010675 5.285994 4.687966 5.536941 6 7 8 9 10 6 C 0.000000 7 H 1.094439 0.000000 8 C 1.335495 2.112106 0.000000 9 H 2.134236 3.097631 1.081294 0.000000 10 H 2.127318 2.479614 1.080037 1.804421 0.000000 11 C 3.869916 4.618754 3.829902 3.519123 4.539173 12 H 4.687966 5.536944 4.543210 4.010666 5.285988 13 H 3.687766 4.324404 4.020704 3.903168 4.828109 14 C 3.609322 4.264642 3.266764 3.068914 3.707066 15 H 3.147312 3.569083 2.931151 3.100522 3.210218 16 H 4.274500 4.967582 3.611438 3.232067 3.859480 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806934 0.000000 14 C 1.327459 2.126195 2.124367 0.000000 15 H 2.124367 3.100794 2.515945 1.083107 0.000000 16 H 2.126195 2.523867 3.100794 1.081840 1.806934 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): 4.0403582 2.1661695 1.6073455 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 134.1248124759 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718468559386E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-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=9.24D-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 0.000103528 0.000029173 -0.000110633 2 1 0.000006561 -0.000004197 -0.000037931 3 1 0.000008354 0.000001917 -0.000006377 4 6 0.000274284 -0.000025062 0.000078851 5 1 0.000026372 0.000004949 0.000035448 6 6 0.000274286 0.000025073 0.000078858 7 1 0.000026370 -0.000004951 0.000035453 8 6 0.000103529 -0.000029175 -0.000110637 9 1 0.000006563 0.000004200 -0.000037936 10 1 0.000008355 -0.000001917 -0.000006377 11 6 -0.000358393 -0.000285354 0.000038539 12 1 0.000186441 0.000194164 -0.000372709 13 1 -0.000247150 0.000190508 0.000374809 14 6 -0.000358398 0.000285346 0.000038535 15 1 -0.000247147 -0.000190513 0.000374811 16 1 0.000186444 -0.000194162 -0.000372706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374811 RMS 0.000179126 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462177538 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811010 -1.505274 0.649045 2 1 0 0.217159 -1.117175 1.465031 3 1 0 0.837186 -2.584535 0.617531 4 6 0 1.447033 -0.734107 -0.236522 5 1 0 2.030594 -1.184836 -1.045230 6 6 0 1.447016 0.734141 -0.236519 7 1 0 2.030568 1.184886 -1.045225 8 6 0 0.810974 1.505290 0.649049 9 1 0 0.217130 1.117175 1.465032 10 1 0 0.837125 2.584552 0.617538 11 6 0 -2.155621 -0.663754 -0.427871 12 1 0 -2.768672 -1.261950 0.231587 13 1 0 -1.535260 -1.257969 -1.086189 14 6 0 -2.155635 0.663706 -0.427874 15 1 0 -1.535286 1.257930 -1.086197 16 1 0 -2.768699 1.261893 0.231580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081255 0.000000 3 H 1.080038 1.804393 0.000000 4 C 1.335460 2.134154 2.127299 0.000000 5 H 2.112021 3.097504 2.479547 1.094399 0.000000 6 C 2.490724 2.799141 3.480647 1.468248 2.162648 7 H 3.405119 3.858668 4.289225 2.162648 2.369722 8 C 3.010564 2.809940 4.090030 2.490724 3.405119 9 H 2.809940 2.234350 3.847776 2.799141 3.858668 10 H 4.090030 3.847776 5.169086 3.480647 4.289225 11 C 3.266314 3.068999 3.706637 3.608418 4.263456 12 H 3.612147 3.233811 3.860103 4.274332 4.966807 13 H 2.928683 3.098310 3.207949 3.144906 3.566839 14 C 3.829519 3.519202 4.538823 3.869071 4.617657 15 H 4.018889 3.901404 4.826577 3.685700 4.322532 16 H 4.543766 4.012071 5.286433 4.687806 5.536239 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112021 0.000000 9 H 2.134154 3.097504 1.081255 0.000000 10 H 2.127299 2.479547 1.080038 1.804393 0.000000 11 C 3.869072 4.617660 3.829516 3.519196 4.538821 12 H 4.687807 5.536241 4.543761 4.012062 5.286427 13 H 3.685703 4.322540 4.018889 3.901399 4.826578 14 C 3.608417 4.263455 3.266312 3.068998 3.706635 15 H 3.144906 3.566838 2.928686 3.098313 3.207954 16 H 4.274329 4.966802 3.612143 3.233809 3.860097 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082277 1.804953 0.000000 14 C 1.327460 2.125760 2.123930 0.000000 15 H 2.123930 3.099612 2.515899 1.082277 0.000000 16 H 2.125760 2.523844 3.099612 1.080997 1.804953 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): 4.0405402 2.1670507 1.6078049 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 134.1374013703 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718451066419E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091395 0.000000298 -0.000086895 2 1 -0.000007893 -0.000000074 -0.000018623 3 1 0.000008732 -0.000000009 -0.000006398 4 6 0.000290749 -0.000000167 0.000057084 5 1 0.000040045 0.000000029 0.000016154 6 6 0.000290754 0.000000174 0.000057086 7 1 0.000040047 -0.000000028 0.000016156 8 6 0.000091393 -0.000000295 -0.000086897 9 1 -0.000007895 0.000000073 -0.000018624 10 1 0.000008733 0.000000009 -0.000006398 11 6 -0.000361916 -0.000000521 0.000033293 12 1 -0.000098782 0.000000500 -0.000063315 13 1 0.000037666 0.000000926 0.000068698 14 6 -0.000361913 0.000000512 0.000033295 15 1 0.000037666 -0.000000925 0.000068699 16 1 -0.000098782 -0.000000502 -0.000063315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361916 RMS 0.000103700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206610 Magnitude of analytic gradient = 0.0007184521 Magnitude of difference = 0.0000063866 Angle between gradients (degrees)= 0.4772 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765724985 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40493 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814660 -1.505271 0.645400 2 1 0 0.212884 -1.117211 1.455684 3 1 0 0.841364 -2.584546 0.614318 4 6 0 1.459170 -0.734110 -0.234053 5 1 0 2.050667 -1.184829 -1.037054 6 6 0 1.459153 0.734144 -0.234051 7 1 0 2.050642 1.184879 -1.037048 8 6 0 0.814623 1.505287 0.645403 9 1 0 0.212854 1.117211 1.455684 10 1 0 0.841303 2.584563 0.614325 11 6 0 -2.170561 -0.663747 -0.426542 12 1 0 -2.814806 -1.261994 0.203977 13 1 0 -1.519153 -1.257815 -1.056001 14 6 0 -2.170575 0.663698 -0.426545 15 1 0 -1.519179 1.257777 -1.056008 16 1 0 -2.814832 1.261936 0.203970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081335 0.000000 3 H 1.080053 1.804427 0.000000 4 C 1.335485 2.134293 2.127330 0.000000 5 H 2.112119 3.097703 2.479648 1.094452 0.000000 6 C 2.490740 2.799269 3.480675 1.468254 2.162674 7 H 3.405171 3.858846 4.289281 2.162674 2.369708 8 C 3.010558 2.810008 4.090039 2.490740 3.405171 9 H 2.810008 2.234422 3.847847 2.799269 3.858846 10 H 4.090039 3.847847 5.169109 3.480675 4.289281 11 C 3.281579 3.070702 3.720826 3.635512 4.296861 12 H 3.664295 3.279426 3.909616 4.328672 5.021846 13 H 2.898738 3.054224 3.181544 3.133731 3.570616 14 C 3.842540 3.520696 4.550413 3.894350 4.648511 15 H 3.997002 3.866420 4.808908 3.676110 4.325561 16 H 4.585357 4.048974 5.322741 4.737421 5.585685 6 7 8 9 10 6 C 0.000000 7 H 1.094452 0.000000 8 C 1.335485 2.112119 0.000000 9 H 2.134293 3.097703 1.081335 0.000000 10 H 2.127330 2.479648 1.080053 1.804427 0.000000 11 C 3.894352 4.648515 3.842538 3.520689 4.550412 12 H 4.737421 5.585689 4.585352 4.048964 5.322736 13 H 3.676114 4.325570 3.997002 3.866414 4.808910 14 C 3.635511 4.296861 3.281578 3.070699 3.720825 15 H 3.133731 3.570616 2.898740 3.054226 3.181549 16 H 4.328669 5.021843 3.664291 3.279423 3.909611 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083268 1.807285 0.000000 14 C 1.327445 2.126237 2.124330 0.000000 15 H 2.124330 3.100880 2.515592 1.083268 0.000000 16 H 2.126237 2.523929 3.100880 1.081899 1.807285 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): 4.0526054 2.1421091 1.5921713 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 133.9969416526 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728888935E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 0.000098729 0.000029400 -0.000109742 2 1 0.000007098 -0.000004116 -0.000037030 3 1 0.000007797 0.000001880 -0.000006416 4 6 0.000258886 -0.000025448 0.000076887 5 1 0.000024088 0.000004942 0.000034901 6 6 0.000258891 0.000025458 0.000076897 7 1 0.000024086 -0.000004944 0.000034906 8 6 0.000098728 -0.000029401 -0.000109747 9 1 0.000007100 0.000004118 -0.000037036 10 1 0.000007797 -0.000001880 -0.000006415 11 6 -0.000339456 -0.000303208 0.000040333 12 1 0.000226686 0.000206790 -0.000379806 13 1 -0.000283831 0.000202105 0.000380870 14 6 -0.000339462 0.000303200 0.000040329 15 1 -0.000283828 -0.000202111 0.000380873 16 1 0.000226690 -0.000206787 -0.000379803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380873 RMS 0.000184082 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511720253 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814618 -1.505269 0.645499 2 1 0 0.213312 -1.117210 1.456080 3 1 0 0.841289 -2.584545 0.614398 4 6 0 1.458669 -0.734111 -0.234240 5 1 0 2.049728 -1.184831 -1.037508 6 6 0 1.458652 0.734145 -0.234237 7 1 0 2.049703 1.184882 -1.037502 8 6 0 0.814582 1.505285 0.645502 9 1 0 0.213282 1.117210 1.456080 10 1 0 0.841229 2.584563 0.614405 11 6 0 -2.170053 -0.663747 -0.426466 12 1 0 -2.815220 -1.261981 0.201580 13 1 0 -1.517739 -1.257792 -1.053487 14 6 0 -2.170067 0.663699 -0.426470 15 1 0 -1.517765 1.257754 -1.053494 16 1 0 -2.815246 1.261923 0.201573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081296 0.000000 3 H 1.080054 1.804399 0.000000 4 C 1.335449 2.134211 2.127311 0.000000 5 H 2.112034 3.097575 2.479580 1.094413 0.000000 6 C 2.490720 2.799207 3.480664 1.468256 2.162657 7 H 3.405119 3.858744 4.289244 2.162657 2.369713 8 C 3.010554 2.809990 4.090036 2.490720 3.405119 9 H 2.809990 2.234420 3.847833 2.799207 3.858744 10 H 4.090036 3.847833 5.169108 3.480664 4.289244 11 C 3.281087 3.070837 3.720356 3.634491 4.295516 12 H 3.664966 3.281270 3.910199 4.328361 5.020857 13 H 2.896151 3.051922 3.179171 3.131200 3.568249 14 C 3.842120 3.520813 4.550029 3.893398 4.647268 15 H 3.995108 3.864589 4.807314 3.673944 4.323596 16 H 4.585884 4.050460 5.323156 4.737133 5.584792 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.134211 3.097575 1.081296 0.000000 10 H 2.127311 2.479580 1.080054 1.804399 0.000000 11 C 3.893400 4.647272 3.842117 3.520806 4.550027 12 H 4.737134 5.584795 4.585879 4.050450 5.323151 13 H 3.673948 4.323605 3.995108 3.864583 4.807316 14 C 3.634490 4.295516 3.281085 3.070834 3.720355 15 H 3.131199 3.568248 2.896153 3.051924 3.179176 16 H 4.328358 5.020854 3.664962 3.281267 3.910193 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082386 1.805178 0.000000 14 C 1.327446 2.125773 2.123867 0.000000 15 H 2.123867 3.099623 2.515547 1.082386 0.000000 16 H 2.125773 2.523904 3.099623 1.081002 1.805178 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): 4.0527594 2.1430701 1.5926810 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 134.0105022276 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717709325425E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086401 0.000000102 -0.000085035 2 1 -0.000007334 -0.000000124 -0.000017988 3 1 0.000008178 -0.000000026 -0.000006365 4 6 0.000276037 -0.000000211 0.000054839 5 1 0.000037937 0.000000035 0.000015577 6 6 0.000276043 0.000000217 0.000054843 7 1 0.000037940 -0.000000035 0.000015580 8 6 0.000086398 -0.000000099 -0.000085038 9 1 -0.000007336 0.000000124 -0.000017990 10 1 0.000008179 0.000000027 -0.000006364 11 6 -0.000343203 -0.000000753 0.000033680 12 1 -0.000092355 0.000000677 -0.000065769 13 1 0.000034335 0.000001078 0.000071058 14 6 -0.000343200 0.000000745 0.000033683 15 1 0.000034336 -0.000001077 0.000071058 16 1 -0.000092355 -0.000000679 -0.000065769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343203 RMS 0.000098758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871139 Magnitude of analytic gradient = 0.0006842162 Magnitude of difference = 0.0000079453 Angle between gradients (degrees)= 0.6182 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822079576 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66614 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818354 -1.505273 0.641859 2 1 0 0.209345 -1.117267 1.446796 3 1 0 0.845506 -2.584565 0.611146 4 6 0 1.470756 -0.734115 -0.231743 5 1 0 2.069577 -1.184824 -1.029320 6 6 0 1.470740 0.734149 -0.231740 7 1 0 2.069554 1.184875 -1.029313 8 6 0 0.818318 1.505290 0.641862 9 1 0 0.209313 1.117267 1.446795 10 1 0 0.845446 2.584582 0.611154 11 6 0 -2.185031 -0.663740 -0.425164 12 1 0 -2.859950 -1.262024 0.172393 13 1 0 -1.503134 -1.257641 -1.021836 14 6 0 -2.185045 0.663691 -0.425168 15 1 0 -1.503160 1.257603 -1.021843 16 1 0 -2.859976 1.261964 0.172386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.080070 1.804433 0.000000 4 C 1.335475 2.134351 2.127337 0.000000 5 H 2.112128 3.097770 2.479667 1.094466 0.000000 6 C 2.490741 2.799346 3.480695 1.468264 2.162683 7 H 3.405174 3.858931 4.289298 2.162683 2.369699 8 C 3.010563 2.810083 4.090060 2.490741 3.405174 9 H 2.810083 2.234533 3.847935 2.799346 3.858931 10 H 4.090060 3.847935 5.169147 3.480695 4.289298 11 C 3.296520 3.072940 3.734658 3.661577 4.328767 12 H 3.716113 3.326504 3.958791 4.381442 5.074476 13 H 2.866794 3.007729 3.153327 3.121274 3.573461 14 C 3.855303 3.522664 4.561727 3.918693 4.678014 15 H 3.973766 3.829733 4.790109 3.665430 4.327812 16 H 4.626891 4.087247 5.359002 4.785697 5.633060 6 7 8 9 10 6 C 0.000000 7 H 1.094466 0.000000 8 C 1.335475 2.112128 0.000000 9 H 2.134351 3.097770 1.081372 0.000000 10 H 2.127337 2.479667 1.080070 1.804433 0.000000 11 C 3.918695 4.678020 3.855300 3.522655 4.561726 12 H 4.785698 5.633065 4.626887 4.087236 5.358997 13 H 3.665434 4.327822 3.973766 3.829726 4.790111 14 C 3.661576 4.328769 3.296518 3.072934 3.734657 15 H 3.121274 3.573462 2.866796 3.007729 3.153332 16 H 4.381439 5.074475 3.716108 3.326498 3.958786 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083383 1.807527 0.000000 14 C 1.327431 2.126253 2.124272 0.000000 15 H 2.124272 3.100903 2.515244 1.083383 0.000000 16 H 2.126253 2.523988 3.100903 1.081912 1.807527 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): 4.0650322 2.1184344 1.5771781 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 133.8718176248 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018941990E-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=2.86D-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 0.000099078 0.000028175 -0.000102826 2 1 0.000007887 -0.000003822 -0.000034387 3 1 0.000007725 0.000001765 -0.000006080 4 6 0.000244129 -0.000024519 0.000073614 5 1 0.000022010 0.000004685 0.000032995 6 6 0.000244137 0.000024531 0.000073627 7 1 0.000022008 -0.000004687 0.000033003 8 6 0.000099075 -0.000028177 -0.000102833 9 1 0.000007891 0.000003824 -0.000034395 10 1 0.000007725 -0.000001766 -0.000006079 11 6 -0.000326525 -0.000305634 0.000037194 12 1 0.000252874 0.000208900 -0.000366461 13 1 -0.000307182 0.000203234 0.000365947 14 6 -0.000326531 0.000305626 0.000037190 15 1 -0.000307179 -0.000203240 0.000365950 16 1 0.000252877 -0.000208895 -0.000366459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366461 RMS 0.000182875 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553031124 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818311 -1.505272 0.641970 2 1 0 0.209807 -1.117267 1.447240 3 1 0 0.845428 -2.584565 0.611233 4 6 0 1.470218 -0.734115 -0.231951 5 1 0 2.068568 -1.184827 -1.029829 6 6 0 1.470201 0.734150 -0.231948 7 1 0 2.068545 1.184878 -1.029822 8 6 0 0.818275 1.505288 0.641973 9 1 0 0.209776 1.117267 1.447239 10 1 0 0.845368 2.584582 0.611241 11 6 0 -2.184487 -0.663740 -0.425079 12 1 0 -2.860311 -1.262010 0.169825 13 1 0 -1.501706 -1.257621 -1.019144 14 6 0 -2.184500 0.663692 -0.425083 15 1 0 -1.501732 1.257583 -1.019151 16 1 0 -2.860337 1.261951 0.169818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081335 0.000000 3 H 1.080071 1.804407 0.000000 4 C 1.335440 2.134273 2.127319 0.000000 5 H 2.112045 3.097648 2.479601 1.094428 0.000000 6 C 2.490723 2.799287 3.480684 1.468265 2.162667 7 H 3.405125 3.858835 4.289262 2.162667 2.369704 8 C 3.010560 2.810068 4.090059 2.490723 3.405125 9 H 2.810068 2.234534 3.847924 2.799287 3.858835 10 H 4.090059 3.847924 5.169147 3.480684 4.289262 11 C 3.295992 3.073094 3.734152 3.660480 4.327323 12 H 3.716767 3.328418 3.959355 4.381047 5.073359 13 H 2.864107 3.005333 3.150865 3.118663 3.571032 14 C 3.854852 3.522799 4.561314 3.917669 4.676679 15 H 3.971812 3.827841 4.788467 3.663200 4.325797 16 H 4.627408 4.088798 5.359405 4.785332 5.632049 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.134273 3.097648 1.081335 0.000000 10 H 2.127319 2.479601 1.080071 1.804407 0.000000 11 C 3.917670 4.676684 3.854849 3.522791 4.561313 12 H 4.785333 5.632054 4.627403 4.088787 5.359401 13 H 3.663204 4.325807 3.971812 3.827834 4.788469 14 C 3.660480 4.327324 3.295990 3.073089 3.734152 15 H 3.118663 3.571033 2.864109 3.005333 3.150870 16 H 4.381045 5.073357 3.716763 3.328413 3.959350 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082496 1.805402 0.000000 14 C 1.327432 2.125785 2.123808 0.000000 15 H 2.123808 3.099637 2.515204 1.082496 0.000000 16 H 2.125785 2.523961 3.099637 1.081007 1.805402 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): 4.0651628 2.1194430 1.5777194 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 133.8858494166 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716999217518E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087462 -0.000000036 -0.000078271 2 1 -0.000005805 -0.000000162 -0.000016555 3 1 0.000008112 -0.000000038 -0.000005940 4 6 0.000261061 -0.000000240 0.000052404 5 1 0.000035332 0.000000037 0.000014590 6 6 0.000261070 0.000000246 0.000052410 7 1 0.000035336 -0.000000036 0.000014592 8 6 0.000087459 0.000000039 -0.000078274 9 1 -0.000005809 0.000000162 -0.000016558 10 1 0.000008114 0.000000039 -0.000005940 11 6 -0.000330280 -0.000001004 0.000029354 12 1 -0.000084095 0.000000864 -0.000065659 13 1 0.000028209 0.000001200 0.000070074 14 6 -0.000330279 0.000000996 0.000029356 15 1 0.000028209 -0.000001199 0.000070074 16 1 -0.000084095 -0.000000866 -0.000065659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330280 RMS 0.000094337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006569142 Magnitude of analytic gradient = 0.0006535849 Magnitude of difference = 0.0000090755 Angle between gradients (degrees)= 0.7383 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856035203 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92729 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822430 -1.505280 0.638514 2 1 0 0.206652 -1.117339 1.438361 3 1 0 0.849970 -2.584590 0.608113 4 6 0 1.482322 -0.734120 -0.229424 5 1 0 2.088050 -1.184821 -1.021789 6 6 0 1.482306 0.734155 -0.229420 7 1 0 2.088029 1.184873 -1.021781 8 6 0 0.822393 1.505297 0.638517 9 1 0 0.206619 1.117339 1.438358 10 1 0 0.849911 2.584607 0.608121 11 6 0 -2.199861 -0.663733 -0.423985 12 1 0 -2.903269 -1.262048 0.139677 13 1 0 -1.489686 -1.257482 -0.987004 14 6 0 -2.199874 0.663684 -0.423989 15 1 0 -1.489712 1.257444 -0.987011 16 1 0 -2.903295 1.261988 0.139670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.080088 1.804437 0.000000 4 C 1.335463 2.134407 2.127339 0.000000 5 H 2.112131 3.097830 2.479672 1.094478 0.000000 6 C 2.490746 2.799431 3.480715 1.468275 2.162694 7 H 3.405179 3.859022 4.289311 2.162694 2.369694 8 C 3.010578 2.810179 4.090093 2.490746 3.405179 9 H 2.810179 2.234679 3.848050 2.799431 3.859022 10 H 4.090093 3.848050 5.169197 3.480715 4.289311 11 C 3.312302 3.076588 3.749185 3.687990 4.360628 12 H 3.766807 3.373296 4.006913 4.432646 5.125254 13 H 2.837181 2.963039 3.127236 3.111377 3.578643 14 C 3.868804 3.525870 4.573627 3.943384 4.707508 15 H 3.952339 3.794690 4.772814 3.656945 4.332003 16 H 4.667724 4.125477 5.394682 4.832629 5.678854 6 7 8 9 10 6 C 0.000000 7 H 1.094478 0.000000 8 C 1.335463 2.112131 0.000000 9 H 2.134407 3.097830 1.081404 0.000000 10 H 2.127339 2.479672 1.080088 1.804437 0.000000 11 C 3.943386 4.707515 3.868801 3.525859 4.573627 12 H 4.832631 5.678861 4.667719 4.125464 5.394678 13 H 3.656951 4.332015 3.952338 3.794682 4.772817 14 C 3.687990 4.360632 3.312300 3.076580 3.749184 15 H 3.111377 3.578646 2.837183 2.963036 3.127242 16 H 4.432644 5.125254 3.766802 3.373288 4.006909 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083455 1.807664 0.000000 14 C 1.327417 2.126247 2.124201 0.000000 15 H 2.124201 3.100873 2.514926 1.083455 0.000000 16 H 2.126247 2.524036 3.100873 1.081887 1.807664 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): 4.0772530 2.0944753 1.5620545 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 133.7432631350 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 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) = 0.716348652606E-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 0.000102556 0.000025554 -0.000090642 2 1 0.000008660 -0.000003339 -0.000030248 3 1 0.000007977 0.000001581 -0.000005414 4 6 0.000229035 -0.000022296 0.000068710 5 1 0.000020139 0.000004193 0.000029788 6 6 0.000229043 0.000022310 0.000068725 7 1 0.000020137 -0.000004196 0.000029799 8 6 0.000102553 -0.000025558 -0.000090651 9 1 0.000008663 0.000003342 -0.000030258 10 1 0.000007977 -0.000001581 -0.000005412 11 6 -0.000316577 -0.000294927 0.000029945 12 1 0.000264396 0.000201941 -0.000337374 13 1 -0.000316188 0.000195566 0.000335230 14 6 -0.000316584 0.000294920 0.000029940 15 1 -0.000316186 -0.000195572 0.000335232 16 1 0.000264399 -0.000201936 -0.000337372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337374 RMS 0.000175912 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580027341 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822380 -1.505280 0.638623 2 1 0 0.207105 -1.117342 1.438814 3 1 0 0.849884 -2.584591 0.608194 4 6 0 1.481780 -0.734121 -0.229641 5 1 0 2.087041 -1.184824 -1.022316 6 6 0 1.481764 0.734155 -0.229638 7 1 0 2.087020 1.184875 -1.022308 8 6 0 0.822343 1.505297 0.638626 9 1 0 0.207072 1.117342 1.438812 10 1 0 0.849824 2.584608 0.608202 11 6 0 -2.199305 -0.663733 -0.423888 12 1 0 -2.903589 -1.262034 0.137012 13 1 0 -1.488281 -1.257466 -0.984200 14 6 0 -2.199319 0.663684 -0.423892 15 1 0 -1.488307 1.257429 -0.984207 16 1 0 -2.903615 1.261974 0.137005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.080090 1.804415 0.000000 4 C 1.335432 2.134337 2.127322 0.000000 5 H 2.112056 3.097721 2.479611 1.094444 0.000000 6 C 2.490730 2.799380 3.480705 1.468276 2.162679 7 H 3.405134 3.858937 4.289278 2.162679 2.369698 8 C 3.010577 2.810169 4.090094 2.490730 3.405134 9 H 2.810169 2.234683 3.848043 2.799380 3.858937 10 H 4.090094 3.848043 5.169199 3.480705 4.289278 11 C 3.311753 3.076724 3.748658 3.686878 4.359175 12 H 3.767442 3.375210 4.007459 4.432221 5.124099 13 H 2.834453 2.960569 3.124739 3.108780 3.576263 14 C 3.868334 3.525990 4.573197 3.942344 4.706163 15 H 3.950369 3.792755 4.771163 3.654730 4.330030 16 H 4.668228 4.127036 5.395074 4.832236 5.677806 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134337 3.097721 1.081372 0.000000 10 H 2.127322 2.479611 1.080090 1.804415 0.000000 11 C 3.942346 4.706170 3.868331 3.525980 4.573196 12 H 4.832238 5.677813 4.668223 4.127023 5.395070 13 H 3.654735 4.330042 3.950369 3.792746 4.771165 14 C 3.686878 4.359179 3.311751 3.076717 3.748658 15 H 3.108780 3.576266 2.834454 2.960567 3.124745 16 H 4.432219 5.124098 3.767438 3.375202 4.007454 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082600 1.805612 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.123756 3.099653 2.514895 1.082600 0.000000 16 H 2.125794 2.524008 3.099653 1.081013 1.805612 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): 4.0773732 2.0954841 1.5625988 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 133.7571874067 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330442371E-01 A.U. after 9 cycles NFock= 8 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092471 -0.000000107 -0.000067431 2 1 -0.000003593 -0.000000180 -0.000014446 3 1 0.000008372 -0.000000043 -0.000005181 4 6 0.000244799 -0.000000244 0.000049401 5 1 0.000032239 0.000000033 0.000013198 6 6 0.000244812 0.000000250 0.000049411 7 1 0.000032243 -0.000000032 0.000013202 8 6 0.000092465 0.000000110 -0.000067436 9 1 -0.000003598 0.000000180 -0.000014449 10 1 0.000008373 0.000000043 -0.000005180 11 6 -0.000320110 -0.000001182 0.000021454 12 1 -0.000074651 0.000000992 -0.000062788 13 1 0.000020468 0.000001238 0.000065788 14 6 -0.000320108 0.000001174 0.000021456 15 1 0.000020468 -0.000001238 0.000065788 16 1 -0.000074651 -0.000000994 -0.000062788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320110 RMS 0.000089953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006264844 Magnitude of analytic gradient = 0.0006232126 Magnitude of difference = 0.0000093258 Angle between gradients (degrees)= 0.8008 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872965613 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18836 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827119 -1.505289 0.635515 2 1 0 0.205186 -1.117422 1.430656 3 1 0 0.854982 -2.584616 0.605362 4 6 0 1.493925 -0.734126 -0.227100 5 1 0 2.105988 -1.184821 -1.014601 6 6 0 1.493910 0.734161 -0.227096 7 1 0 2.105971 1.184873 -1.014590 8 6 0 0.827081 1.505306 0.635518 9 1 0 0.205150 1.117423 1.430652 10 1 0 0.854923 2.584633 0.605371 11 6 0 -2.215335 -0.663727 -0.423151 12 1 0 -2.944539 -1.262064 0.106573 13 1 0 -1.479591 -1.257346 -0.952521 14 6 0 -2.215349 0.663677 -0.423154 15 1 0 -1.479617 1.257309 -0.952528 16 1 0 -2.944565 1.262002 0.106566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081430 0.000000 3 H 1.080107 1.804439 0.000000 4 C 1.335451 2.134460 2.127335 0.000000 5 H 2.112129 3.097882 2.479662 1.094489 0.000000 6 C 2.490752 2.799520 3.480732 1.468287 2.162706 7 H 3.405185 3.859116 4.289320 2.162706 2.369694 8 C 3.010595 2.810285 4.090128 2.490752 3.405185 9 H 2.810285 2.234845 3.848178 2.799520 3.859116 10 H 4.090128 3.848178 5.169249 3.480732 4.289320 11 C 3.329493 3.082428 3.764904 3.715105 4.392629 12 H 3.816326 3.419779 4.053924 4.482190 5.174053 13 H 2.811449 2.921915 3.104654 3.105124 3.586850 14 C 3.883530 3.530994 4.586522 3.968753 4.737163 15 H 3.933810 3.762642 4.757916 3.651576 4.338711 16 H 4.707790 4.163629 5.429717 4.878120 5.722941 6 7 8 9 10 6 C 0.000000 7 H 1.094489 0.000000 8 C 1.335451 2.112129 0.000000 9 H 2.134460 3.097882 1.081430 0.000000 10 H 2.127335 2.479662 1.080107 1.804439 0.000000 11 C 3.968757 4.737173 3.883527 3.530980 4.586522 12 H 4.878123 5.722950 4.707785 4.163614 5.429714 13 H 3.651582 4.338726 3.933809 3.762631 4.757919 14 C 3.715106 4.392635 3.329490 3.082417 3.764905 15 H 3.105125 3.586856 2.811450 2.921909 3.104661 16 H 4.482188 5.174056 3.816321 3.419768 4.053921 11 12 13 14 15 11 C 0.000000 12 H 1.081829 0.000000 13 H 1.083484 1.807700 0.000000 14 C 1.327404 2.126219 2.124123 0.000000 15 H 2.124123 3.100796 2.514656 1.083484 0.000000 16 H 2.126219 2.524066 3.100796 1.081829 1.807700 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): 4.0889044 2.0697561 1.5465840 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 133.6063442322 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000295 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) = 0.715726501799E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 0.000106712 0.000021950 -0.000075036 2 1 0.000009217 -0.000002746 -0.000025222 3 1 0.000008338 0.000001358 -0.000004521 4 6 0.000212787 -0.000019131 0.000062234 5 1 0.000018397 0.000003544 0.000025656 6 6 0.000212798 0.000019146 0.000062253 7 1 0.000018394 -0.000003548 0.000025670 8 6 0.000106708 -0.000021956 -0.000075047 9 1 0.000009221 0.000002749 -0.000025236 10 1 0.000008338 -0.000001359 -0.000004519 11 6 -0.000306190 -0.000272965 0.000020229 12 1 0.000260534 0.000187083 -0.000297225 13 1 -0.000309798 0.000180513 0.000293882 14 6 -0.000306197 0.000272958 0.000020224 15 1 -0.000309795 -0.000180518 0.000293883 16 1 0.000260537 -0.000187079 -0.000297224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309798 RMS 0.000163767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587919990 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827058 -1.505290 0.635610 2 1 0 0.205596 -1.117427 1.431083 3 1 0 0.854887 -2.584618 0.605427 4 6 0 1.493410 -0.734126 -0.227314 5 1 0 2.105040 -1.184823 -1.015112 6 6 0 1.493395 0.734161 -0.227311 7 1 0 2.105022 1.184875 -1.015101 8 6 0 0.827021 1.505307 0.635612 9 1 0 0.205560 1.117427 1.431079 10 1 0 0.854828 2.584636 0.605435 11 6 0 -2.214795 -0.663727 -0.423042 12 1 0 -2.944837 -1.262050 0.103883 13 1 0 -1.478239 -1.257336 -0.949672 14 6 0 -2.214808 0.663677 -0.423046 15 1 0 -1.478265 1.257298 -0.949679 16 1 0 -2.944863 1.261989 0.103876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081403 0.000000 3 H 1.080108 1.804422 0.000000 4 C 1.335424 2.134401 2.127320 0.000000 5 H 2.112065 3.097790 2.479608 1.094461 0.000000 6 C 2.490739 2.799478 3.480724 1.468288 2.162693 7 H 3.405147 3.859045 4.289292 2.162693 2.369698 8 C 3.010597 2.810280 4.090132 2.490739 3.405147 9 H 2.810280 2.234854 3.848177 2.799478 3.859045 10 H 4.090132 3.848177 5.169254 3.480724 4.289292 11 C 3.328940 3.082517 3.764374 3.714034 4.391248 12 H 3.816949 3.421637 4.054459 4.481789 5.172947 13 H 2.808736 2.919395 3.102175 3.102620 3.584611 14 C 3.883056 3.531073 4.586088 3.967751 4.735883 15 H 3.931864 3.760683 4.756288 3.649443 4.336856 16 H 4.708287 4.165152 5.430105 4.877749 5.721936 6 7 8 9 10 6 C 0.000000 7 H 1.094461 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.134401 3.097790 1.081403 0.000000 10 H 2.127320 2.479608 1.080108 1.804422 0.000000 11 C 3.967754 4.735893 3.883053 3.531060 4.586088 12 H 4.877751 5.721944 4.708282 4.165137 5.430102 13 H 3.649449 4.336869 3.931863 3.760672 4.756291 14 C 3.714035 4.391254 3.328937 3.082507 3.764375 15 H 3.102621 3.584616 2.808737 2.919390 3.102181 16 H 4.481788 5.172949 3.816944 3.421627 4.054455 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082693 1.805799 0.000000 14 C 1.327404 2.125800 2.123714 0.000000 15 H 2.123714 3.099668 2.514634 1.082693 0.000000 16 H 2.125800 2.524039 3.099668 1.081019 1.805799 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): 4.0890271 2.0707201 1.5471043 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 133.6196281295 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710992557E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098703 -0.000000102 -0.000054170 2 1 -0.000001102 -0.000000176 -0.000011925 3 1 0.000008742 -0.000000040 -0.000004207 4 6 0.000226636 -0.000000224 0.000045589 5 1 0.000028773 0.000000023 0.000011502 6 6 0.000226652 0.000000229 0.000045601 7 1 0.000028779 -0.000000022 0.000011507 8 6 0.000098695 0.000000104 -0.000054176 9 1 -0.000001107 0.000000176 -0.000011929 10 1 0.000008744 0.000000040 -0.000004206 11 6 -0.000309408 -0.000001268 0.000011832 12 1 -0.000064922 0.000001044 -0.000057765 13 1 0.000012574 0.000001200 0.000059141 14 6 -0.000309409 0.000001260 0.000011832 15 1 0.000012574 -0.000001199 0.000059141 16 1 -0.000064923 -0.000001046 -0.000057765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309409 RMS 0.000085246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005933920 Magnitude of analytic gradient = 0.0005906028 Magnitude of difference = 0.0000087792 Angle between gradients (degrees)= 0.8057 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869024464 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44937 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832549 -1.505296 0.632972 2 1 0 0.205187 -1.117508 1.423901 3 1 0 0.860670 -2.584640 0.603007 4 6 0 1.505554 -0.734132 -0.224795 5 1 0 2.123255 -1.184825 -1.007897 6 6 0 1.505540 0.734167 -0.224790 7 1 0 2.123242 1.184877 -1.007882 8 6 0 0.832511 1.505313 0.632974 9 1 0 0.205147 1.117508 1.423893 10 1 0 0.860612 2.584657 0.603017 11 6 0 -2.231573 -0.663721 -0.422751 12 1 0 -2.983730 -1.262071 0.073668 13 1 0 -1.473096 -1.257239 -0.919123 14 6 0 -2.231586 0.663671 -0.422755 15 1 0 -1.473122 1.257202 -0.919131 16 1 0 -2.983756 1.262008 0.073660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081448 0.000000 3 H 1.080126 1.804439 0.000000 4 C 1.335437 2.134509 2.127325 0.000000 5 H 2.112126 3.097928 2.479640 1.094499 0.000000 6 C 2.490756 2.799607 3.480745 1.468299 2.162721 7 H 3.405190 3.859207 4.289325 2.162721 2.369703 8 C 3.010608 2.810389 4.090159 2.490756 3.405190 9 H 2.810389 2.235016 3.848306 2.799607 3.859207 10 H 4.090159 3.848306 5.169297 3.480745 4.289325 11 C 3.348379 3.090930 3.782073 3.743028 4.424757 12 H 3.864708 3.466010 4.099854 4.530063 5.220829 13 H 2.790435 2.885467 3.086314 3.102916 3.598175 14 C 3.899731 3.538446 4.600626 3.994904 4.766967 15 H 3.918741 3.734403 4.745865 3.649660 4.348023 16 H 4.747103 4.201739 5.464112 4.922150 5.765269 6 7 8 9 10 6 C 0.000000 7 H 1.094499 0.000000 8 C 1.335437 2.112126 0.000000 9 H 2.134509 3.097928 1.081448 0.000000 10 H 2.127325 2.479640 1.080126 1.804439 0.000000 11 C 3.994908 4.766981 3.899727 3.538428 4.600627 12 H 4.922153 5.765282 4.747098 4.201719 5.464110 13 H 3.649667 4.348040 3.918740 3.734387 4.745869 14 C 3.743030 4.424767 3.348376 3.090914 3.782075 15 H 3.102918 3.598185 2.790436 2.885457 3.086322 16 H 4.530063 5.220835 3.864703 3.465994 4.099852 11 12 13 14 15 11 C 0.000000 12 H 1.081756 0.000000 13 H 1.083484 1.807671 0.000000 14 C 1.327391 2.126179 2.124049 0.000000 15 H 2.124049 3.100697 2.514441 1.083484 0.000000 16 H 2.126179 2.524079 3.100697 1.081756 1.807671 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): 4.0997013 2.0441178 1.5307073 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 133.4585635628 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000270 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) = 0.715157515447E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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 0.000109228 0.000017778 -0.000058270 2 1 0.000009379 -0.000002119 -0.000019931 3 1 0.000008605 0.000001114 -0.000003546 4 6 0.000195121 -0.000015413 0.000054482 5 1 0.000016766 0.000002817 0.000021051 6 6 0.000195137 0.000015431 0.000054507 7 1 0.000016762 -0.000002822 0.000021068 8 6 0.000109223 -0.000017786 -0.000058284 9 1 0.000009384 0.000002124 -0.000019948 10 1 0.000008605 -0.000001114 -0.000003544 11 6 -0.000292601 -0.000245650 0.000010153 12 1 0.000246458 0.000168346 -0.000254054 13 1 -0.000292961 0.000162118 0.000250113 14 6 -0.000292613 0.000245644 0.000010146 15 1 -0.000292957 -0.000162120 0.000250112 16 1 0.000246462 -0.000168344 -0.000254055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292961 RMS 0.000148967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573569693 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832481 -1.505298 0.633047 2 1 0 0.205535 -1.117514 1.424278 3 1 0 0.860570 -2.584643 0.603051 4 6 0 1.505089 -0.734132 -0.224996 5 1 0 2.122410 -1.184826 -1.008366 6 6 0 1.505075 0.734167 -0.224991 7 1 0 2.122396 1.184878 -1.008352 8 6 0 0.832444 1.505315 0.633049 9 1 0 0.205496 1.117514 1.424271 10 1 0 0.860512 2.584661 0.603060 11 6 0 -2.231071 -0.663721 -0.422635 12 1 0 -2.984006 -1.262059 0.071026 13 1 0 -1.471843 -1.257232 -0.916307 14 6 0 -2.231085 0.663671 -0.422639 15 1 0 -1.471869 1.257195 -0.916315 16 1 0 -2.984032 1.261996 0.071018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081427 0.000000 3 H 1.080127 1.804425 0.000000 4 C 1.335416 2.134462 2.127312 0.000000 5 H 2.112073 3.097854 2.479595 1.094477 0.000000 6 C 2.490746 2.799575 3.480739 1.468300 2.162710 7 H 3.405160 3.859152 4.289302 2.162710 2.369705 8 C 3.010613 2.810390 4.090165 2.490746 3.405160 9 H 2.810390 2.235029 3.848310 2.799575 3.859152 10 H 4.090165 3.848310 5.169304 3.480739 4.289302 11 C 3.347846 3.090966 3.781563 3.742046 4.423509 12 H 3.865308 3.467760 4.100371 4.529714 5.219821 13 H 2.787820 2.882960 3.083928 3.100591 3.596160 14 C 3.899274 3.538480 4.600208 3.993984 4.765809 15 H 3.916876 3.732466 4.744308 3.647682 4.346353 16 H 4.747585 4.203180 5.464490 4.921825 5.764353 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335416 2.112073 0.000000 9 H 2.134462 3.097854 1.081427 0.000000 10 H 2.127312 2.479595 1.080127 1.804425 0.000000 11 C 3.993988 4.765822 3.899270 3.538463 4.600209 12 H 4.921828 5.764364 4.747580 4.203161 5.464488 13 H 3.647688 4.346369 3.916875 3.732451 4.744312 14 C 3.742048 4.423518 3.347842 3.090951 3.781565 15 H 3.100593 3.596170 2.787821 2.882950 3.083936 16 H 4.529714 5.219827 3.865303 3.467745 4.100369 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082772 1.805959 0.000000 14 C 1.327392 2.125801 2.123682 0.000000 15 H 2.123682 3.099684 2.514427 1.082772 0.000000 16 H 2.125801 2.524055 3.099684 1.081027 1.805959 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): 4.0998315 2.0449976 1.5311810 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 133.4707845861 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144956617E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103532 -0.000000043 -0.000040498 2 1 0.000001254 -0.000000155 -0.000009320 3 1 0.000009017 -0.000000031 -0.000003175 4 6 0.000206535 -0.000000189 0.000040955 5 1 0.000025132 0.000000011 0.000009659 6 6 0.000206555 0.000000194 0.000040972 7 1 0.000025140 -0.000000011 0.000009665 8 6 0.000103522 0.000000045 -0.000040506 9 1 0.000001246 0.000000155 -0.000009325 10 1 0.000009020 0.000000032 -0.000003173 11 6 -0.000295524 -0.000001240 0.000002502 12 1 -0.000055772 0.000001006 -0.000051679 13 1 0.000005821 0.000001090 0.000051551 14 6 -0.000295527 0.000001234 0.000002499 15 1 0.000005821 -0.000001090 0.000051551 16 1 -0.000055772 -0.000001007 -0.000051680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295527 RMS 0.000079953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005560283 Magnitude of analytic gradient = 0.0005539316 Magnitude of difference = 0.0000076857 Angle between gradients (degrees)= 0.7634 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854672344 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71037 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838740 -1.505297 0.630941 2 1 0 0.206730 -1.117589 1.418216 3 1 0 0.867057 -2.584658 0.601110 4 6 0 1.517144 -0.734138 -0.222544 5 1 0 2.139719 -1.184834 -1.001790 6 6 0 1.517132 0.734173 -0.222538 7 1 0 2.139712 1.184886 -1.001770 8 6 0 0.838701 1.505314 0.630943 9 1 0 0.206684 1.117589 1.418204 10 1 0 0.867001 2.584676 0.601121 11 6 0 -2.248533 -0.663716 -0.422811 12 1 0 -3.020966 -1.262070 0.041260 13 1 0 -1.469978 -1.257157 -0.887129 14 6 0 -2.248547 0.663665 -0.422815 15 1 0 -1.470005 1.257120 -0.887137 16 1 0 -3.020993 1.262007 0.041252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081460 0.000000 3 H 1.080144 1.804435 0.000000 4 C 1.335424 2.134553 2.127309 0.000000 5 H 2.112121 3.097967 2.479610 1.094509 0.000000 6 C 2.490757 2.799688 3.480752 1.468311 2.162738 7 H 3.405196 3.859294 4.289328 2.162738 2.369720 8 C 3.010612 2.810482 4.090179 2.490757 3.405196 9 H 2.810483 2.235179 3.848424 2.799688 3.859294 10 H 4.090179 3.848424 5.169334 3.480752 4.289328 11 C 3.368962 3.102209 3.800702 3.771657 4.456854 12 H 3.912060 3.512108 4.144803 4.576325 5.265605 13 H 2.774218 2.854022 3.072270 3.104533 3.612242 14 C 3.917415 3.548330 4.615952 4.021740 4.796774 15 H 3.907149 3.710166 4.736665 3.651007 4.359632 16 H 4.785733 4.239894 5.497927 4.964763 5.805852 6 7 8 9 10 6 C 0.000000 7 H 1.094509 0.000000 8 C 1.335424 2.112121 0.000000 9 H 2.134553 3.097967 1.081460 0.000000 10 H 2.127309 2.479610 1.080144 1.804435 0.000000 11 C 4.021746 4.796793 3.917410 3.548306 4.615954 12 H 4.964768 5.805869 4.785726 4.239868 5.497926 13 H 3.651015 4.359654 3.907146 3.710145 4.736669 14 C 3.771661 4.456869 3.368958 3.102186 3.800706 15 H 3.104538 3.612259 2.774219 2.854006 3.072281 16 H 4.576328 5.265617 3.912054 3.512087 4.144804 11 12 13 14 15 11 C 0.000000 12 H 1.081685 0.000000 13 H 1.083472 1.807621 0.000000 14 C 1.327381 2.126136 2.123986 0.000000 15 H 2.123986 3.100600 2.514277 1.083472 0.000000 16 H 2.126136 2.524077 3.100600 1.081685 1.807621 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): 4.1094846 2.0176799 1.5144975 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 133.2999189899 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 0.000243 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) = 0.714642932393E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 0.000108756 0.000013593 -0.000042458 2 1 0.000009157 -0.000001539 -0.000014964 3 1 0.000008643 0.000000870 -0.000002619 4 6 0.000176141 -0.000011674 0.000046085 5 1 0.000015166 0.000002113 0.000016509 6 6 0.000176163 0.000011694 0.000046119 7 1 0.000015162 -0.000002119 0.000016531 8 6 0.000108748 -0.000013605 -0.000042476 9 1 0.000009164 0.000001545 -0.000014985 10 1 0.000008643 -0.000000871 -0.000002615 11 6 -0.000274510 -0.000218991 0.000001507 12 1 0.000229127 0.000149921 -0.000214540 13 1 -0.000272486 0.000144377 0.000210477 14 6 -0.000274525 0.000218985 0.000001498 15 1 -0.000272481 -0.000144377 0.000210473 16 1 0.000229133 -0.000149922 -0.000214543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274525 RMS 0.000134121 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543261898 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838669 -1.505301 0.630998 2 1 0 0.207017 -1.117597 1.418542 3 1 0 0.866956 -2.584662 0.601136 4 6 0 1.516735 -0.734138 -0.222728 5 1 0 2.138984 -1.184834 -1.002210 6 6 0 1.516722 0.734174 -0.222722 7 1 0 2.138976 1.184886 -1.002190 8 6 0 0.838630 1.505318 0.631000 9 1 0 0.206972 1.117598 1.418530 10 1 0 0.866900 2.584680 0.601147 11 6 0 -2.248080 -0.663716 -0.422694 12 1 0 -3.021208 -1.262060 0.038713 13 1 0 -1.468852 -1.257153 -0.884401 14 6 0 -2.248094 0.663666 -0.422698 15 1 0 -1.468879 1.257117 -0.884409 16 1 0 -3.021235 1.261997 0.038705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081445 0.000000 3 H 1.080145 1.804425 0.000000 4 C 1.335407 2.134518 2.127299 0.000000 5 H 2.112081 3.097911 2.479575 1.094492 0.000000 6 C 2.490751 2.799666 3.480748 1.468312 2.162730 7 H 3.405174 3.859254 4.289311 2.162730 2.369721 8 C 3.010618 2.810488 4.090187 2.490751 3.405174 9 H 2.810488 2.235195 3.848433 2.799666 3.859254 10 H 4.090187 3.848433 5.169342 3.480748 4.289311 11 C 3.368464 3.102202 3.800225 3.770779 4.455753 12 H 3.912623 3.513721 4.145289 4.576022 5.264701 13 H 2.771762 2.851588 3.070032 3.102432 3.610484 14 C 3.916988 3.548328 4.615561 4.020918 4.795752 15 H 3.905404 3.708298 4.735212 3.649220 4.358174 16 H 4.786188 4.241229 5.498285 4.964481 5.805028 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335407 2.112081 0.000000 9 H 2.134518 3.097911 1.081445 0.000000 10 H 2.127299 2.479575 1.080145 1.804425 0.000000 11 C 4.020923 4.795770 3.916983 3.548305 4.615563 12 H 4.964485 5.805044 4.786182 4.241204 5.498284 13 H 3.649227 4.358195 3.905401 3.708277 4.735216 14 C 3.770783 4.455768 3.368460 3.102181 3.800229 15 H 3.102437 3.610500 2.771762 2.851573 3.070043 16 H 4.576024 5.264712 3.912618 3.513700 4.145289 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082838 1.806093 0.000000 14 C 1.327381 2.125800 2.123660 0.000000 15 H 2.123660 3.099699 2.514270 1.082838 0.000000 16 H 2.125800 2.524056 3.099699 1.081036 1.806093 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): 4.1096182 2.0184616 1.5149174 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 133.3109325767 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632874139E-01 A.U. after 9 cycles NFock= 8 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105292 0.000000033 -0.000028043 2 1 0.000003186 -0.000000128 -0.000006902 3 1 0.000009058 -0.000000021 -0.000002218 4 6 0.000184983 -0.000000155 0.000035714 5 1 0.000021514 0.000000001 0.000007830 6 6 0.000185011 0.000000159 0.000035737 7 1 0.000021524 -0.000000001 0.000007838 8 6 0.000105278 -0.000000031 -0.000028053 9 1 0.000003177 0.000000128 -0.000006909 10 1 0.000009061 0.000000021 -0.000002216 11 6 -0.000277234 -0.000001147 -0.000005080 12 1 -0.000047642 0.000000916 -0.000045622 13 1 0.000000837 0.000000954 0.000044319 14 6 -0.000277240 0.000001141 -0.000005087 15 1 0.000000836 -0.000000954 0.000044317 16 1 -0.000047643 -0.000000918 -0.000045624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277240 RMS 0.000073950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005138072 Magnitude of analytic gradient = 0.0005123406 Magnitude of difference = 0.0000065048 Angle between gradients (degrees)= 0.7077 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847989399 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97141 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845630 -1.505294 0.629430 2 1 0 0.209762 -1.117664 1.413639 3 1 0 0.874088 -2.584670 0.599684 4 6 0 1.528607 -0.734144 -0.220390 5 1 0 2.155273 -1.184846 -0.996359 6 6 0 1.528597 0.734180 -0.220381 7 1 0 2.155275 1.184899 -0.996332 8 6 0 0.845590 1.505311 0.629431 9 1 0 0.209709 1.117665 1.413621 10 1 0 0.874034 2.584688 0.599697 11 6 0 -2.266074 -0.663711 -0.423302 12 1 0 -3.056483 -1.262066 0.009309 13 1 0 -1.469708 -1.257095 -0.856420 14 6 0 -2.266089 0.663661 -0.423307 15 1 0 -1.469736 1.257059 -0.856429 16 1 0 -3.056511 1.262001 0.009299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081466 0.000000 3 H 1.080162 1.804428 0.000000 4 C 1.335411 2.134594 2.127290 0.000000 5 H 2.112117 3.098002 2.479575 1.094519 0.000000 6 C 2.490756 2.799764 3.480755 1.468323 2.162758 7 H 3.405203 3.859375 4.289330 2.162758 2.369745 8 C 3.010604 2.810562 4.090189 2.490756 3.405203 9 H 2.810562 2.235329 3.848529 2.799764 3.859375 10 H 4.090189 3.848529 5.169359 3.480755 4.289331 11 C 3.391048 3.116118 3.820628 3.800755 4.488684 12 H 3.958560 3.558280 4.188940 4.621095 5.308459 13 H 2.762271 2.827230 3.062038 3.109326 3.628401 14 C 3.936421 3.560523 4.632372 4.049043 4.826366 15 H 3.898626 3.689612 4.729974 3.655064 4.373004 16 H 4.823814 4.278261 5.531279 5.006062 5.844750 6 7 8 9 10 6 C 0.000000 7 H 1.094519 0.000000 8 C 1.335411 2.112117 0.000000 9 H 2.134594 3.098002 1.081466 0.000000 10 H 2.127290 2.479575 1.080162 1.804428 0.000000 11 C 4.049050 4.826391 3.936414 3.560490 4.632376 12 H 5.006068 5.844773 4.823806 4.278226 5.531279 13 H 3.655073 4.373032 3.898621 3.689581 4.729979 14 C 3.800762 4.488708 3.391043 3.116087 3.820635 15 H 3.109335 3.628427 2.762271 2.827206 3.062052 16 H 4.621100 5.308479 3.958555 3.558250 4.188945 11 12 13 14 15 11 C 0.000000 12 H 1.081631 0.000000 13 H 1.083464 1.807586 0.000000 14 C 1.327372 2.126100 2.123938 0.000000 15 H 2.123938 3.100525 2.514154 1.083464 0.000000 16 H 2.126100 2.524067 3.100525 1.081631 1.807586 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): 4.1182139 1.9907277 1.4981028 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 133.1321894527 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 0.000219 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) = 0.714181730400E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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 0.000105080 0.000009791 -0.000028826 2 1 0.000008651 -0.000001048 -0.000010645 3 1 0.000008416 0.000000644 -0.000001816 4 6 0.000156268 -0.000008294 0.000037662 5 1 0.000013537 0.000001494 0.000012390 6 6 0.000156297 0.000008318 0.000037706 7 1 0.000013534 -0.000001501 0.000012418 8 6 0.000105068 -0.000009807 -0.000028850 9 1 0.000008656 0.000001054 -0.000010672 10 1 0.000008417 -0.000000645 -0.000001811 11 6 -0.000252194 -0.000197580 -0.000004833 12 1 0.000215007 0.000135056 -0.000182474 13 1 -0.000254774 0.000130266 0.000178542 14 6 -0.000252218 0.000197576 -0.000004844 15 1 -0.000254763 -0.000130258 0.000178534 16 1 0.000215018 -0.000135064 -0.000182480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254774 RMS 0.000121222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580025089 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845558 -1.505298 0.629475 2 1 0 0.210002 -1.117674 1.413925 3 1 0 0.873989 -2.584675 0.599698 4 6 0 1.528242 -0.734144 -0.220558 5 1 0 2.154626 -1.184846 -0.996738 6 6 0 1.528232 0.734180 -0.220549 7 1 0 2.154627 1.184899 -0.996711 8 6 0 0.845518 1.505315 0.629476 9 1 0 0.209950 1.117674 1.413907 10 1 0 0.873935 2.584693 0.599711 11 6 0 -2.265662 -0.663711 -0.423187 12 1 0 -3.056680 -1.262057 0.006853 13 1 0 -1.468707 -1.257093 -0.853783 14 6 0 -2.265676 0.663661 -0.423192 15 1 0 -1.468734 1.257057 -0.853793 16 1 0 -3.056707 1.261992 0.006844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081455 0.000000 3 H 1.080162 1.804422 0.000000 4 C 1.335399 2.134569 2.127283 0.000000 5 H 2.112088 3.097962 2.479548 1.094507 0.000000 6 C 2.490752 2.799750 3.480753 1.468324 2.162752 7 H 3.405187 3.859349 4.289317 2.162752 2.369745 8 C 3.010613 2.810572 4.090198 2.490752 3.405187 9 H 2.810572 2.235348 3.848542 2.799750 3.859349 10 H 4.090198 3.848542 5.169369 3.480753 4.289317 11 C 3.390582 3.116083 3.820184 3.799964 4.487704 12 H 3.959075 3.559762 4.189384 4.620813 5.307623 13 H 2.759978 2.824890 3.059952 3.107435 3.626871 14 C 3.936021 3.560496 4.632007 4.048300 4.825454 15 H 3.897003 3.687824 4.728625 3.653456 4.371735 16 H 4.824234 4.279495 5.531609 5.005800 5.843987 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335399 2.112088 0.000000 9 H 2.134569 3.097962 1.081455 0.000000 10 H 2.127283 2.479548 1.080162 1.804422 0.000000 11 C 4.048307 4.825478 3.936015 3.560463 4.632010 12 H 5.005805 5.844009 4.824225 4.279461 5.531609 13 H 3.653464 4.371762 3.896998 3.687795 4.728630 14 C 3.799971 4.487727 3.390578 3.116053 3.820190 15 H 3.107444 3.626897 2.759979 2.824867 3.059966 16 H 4.620819 5.307642 3.959070 3.559733 4.189389 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806205 0.000000 14 C 1.327372 2.125797 2.123645 0.000000 15 H 2.123645 3.099712 2.514151 1.082891 0.000000 16 H 2.125797 2.524049 3.099712 1.081046 1.806205 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): 4.1183434 1.9914261 1.4984780 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 133.1421621750 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173429703E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103611 0.000000090 -0.000017580 2 1 0.000004600 -0.000000104 -0.000004804 3 1 0.000008834 -0.000000013 -0.000001408 4 6 0.000162718 -0.000000124 0.000030168 5 1 0.000018058 -0.000000006 0.000006119 6 6 0.000162754 0.000000128 0.000030199 7 1 0.000018070 0.000000006 0.000006129 8 6 0.000103590 -0.000000089 -0.000017593 9 1 0.000004589 0.000000105 -0.000004813 10 1 0.000008838 0.000000013 -0.000001405 11 6 -0.000254847 -0.000001057 -0.000010399 12 1 -0.000040546 0.000000833 -0.000040236 13 1 -0.000002432 0.000000842 0.000038137 14 6 -0.000254857 0.000001053 -0.000010411 15 1 -0.000002433 -0.000000841 0.000038135 16 1 -0.000040547 -0.000000834 -0.000040239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254857 RMS 0.000067302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004673129 Magnitude of analytic gradient = 0.0004662792 Magnitude of difference = 0.0000056001 Angle between gradients (degrees)= 0.6756 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860350791 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23251 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853134 -1.505286 0.628424 2 1 0 0.214194 -1.117735 1.410172 3 1 0 0.881684 -2.584678 0.598719 4 6 0 1.539849 -0.734149 -0.218371 5 1 0 2.169822 -1.184862 -0.991665 6 6 0 1.539843 0.734185 -0.218360 7 1 0 2.169837 1.184915 -0.991627 8 6 0 0.853092 1.505303 0.628424 9 1 0 0.214129 1.117734 1.410144 10 1 0 0.881633 2.584696 0.598735 11 6 0 -2.284022 -0.663708 -0.424171 12 1 0 -3.090539 -1.262059 -0.022472 13 1 0 -1.471682 -1.257048 -0.826602 14 6 0 -2.284038 0.663657 -0.424177 15 1 0 -1.471711 1.257012 -0.826614 16 1 0 -3.090569 1.261993 -0.022484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081467 0.000000 3 H 1.080178 1.804417 0.000000 4 C 1.335399 2.134631 2.127269 0.000000 5 H 2.112115 3.098033 2.479538 1.094528 0.000000 6 C 2.490752 2.799834 3.480753 1.468335 2.162780 7 H 3.405210 3.859453 4.289332 2.162780 2.369777 8 C 3.010589 2.810631 4.090189 2.490752 3.405210 9 H 2.810631 2.235469 3.848623 2.799834 3.859453 10 H 4.090189 3.848623 5.169374 3.480753 4.289332 11 C 3.414375 3.132417 3.841630 3.830053 4.519998 12 H 4.004420 3.604796 4.232465 4.664500 5.349458 13 H 2.753813 2.804414 3.054909 3.116518 3.645958 14 C 3.956530 3.574822 4.649709 4.076559 4.855506 15 H 3.892599 3.672180 4.725317 3.661172 4.387568 16 H 4.861512 4.317066 5.564311 5.046159 5.882017 6 7 8 9 10 6 C 0.000000 7 H 1.094528 0.000000 8 C 1.335399 2.112115 0.000000 9 H 2.134632 3.098034 1.081467 0.000000 10 H 2.127269 2.479538 1.080178 1.804418 0.000000 11 C 4.076568 4.855541 3.956520 3.574774 4.649714 12 H 5.046167 5.882049 4.861500 4.317017 5.564312 13 H 3.661181 4.387604 3.892590 3.672135 4.725322 14 C 3.830065 4.520034 3.414370 3.132372 3.841642 15 H 3.116533 3.645998 2.753814 2.804379 3.054929 16 H 4.664510 5.349490 4.004415 3.604755 4.232475 11 12 13 14 15 11 C 0.000000 12 H 1.081598 0.000000 13 H 1.083467 1.807581 0.000000 14 C 1.327365 2.126075 2.123906 0.000000 15 H 2.123906 3.100478 2.514060 1.083466 0.000000 16 H 2.126075 2.524052 3.100478 1.081598 1.807581 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): 4.1259106 1.9635789 1.4816832 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 132.9578103602 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000000 0.000199 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) = 0.713772020538E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=1.00D-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 0.000098731 0.000006530 -0.000017660 2 1 0.000007961 -0.000000651 -0.000007049 3 1 0.000007961 0.000000444 -0.000001157 4 6 0.000136042 -0.000005426 0.000029607 5 1 0.000011873 0.000000980 0.000008826 6 6 0.000136083 0.000005453 0.000029667 7 1 0.000011872 -0.000000988 0.000008862 8 6 0.000098711 -0.000006552 -0.000017691 9 1 0.000007964 0.000000657 -0.000007082 10 1 0.000007963 -0.000000446 -0.000001151 11 6 -0.000226817 -0.000183140 -0.000008873 12 1 0.000207417 0.000124990 -0.000158224 13 1 -0.000243177 0.000120844 0.000154529 14 6 -0.000226852 0.000183138 -0.000008889 15 1 -0.000243162 -0.000120829 0.000154517 16 1 0.000207432 -0.000125004 -0.000158234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243177 RMS 0.000111110 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575344667 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853059 -1.505291 0.628462 2 1 0 0.214402 -1.117745 1.410435 3 1 0 0.881584 -2.584684 0.598727 4 6 0 1.539509 -0.734150 -0.218531 5 1 0 2.169227 -1.184861 -0.992023 6 6 0 1.539503 0.734186 -0.218520 7 1 0 2.169241 1.184914 -0.991985 8 6 0 0.853017 1.505308 0.628462 9 1 0 0.214338 1.117745 1.410408 10 1 0 0.881533 2.584702 0.598743 11 6 0 -2.283631 -0.663708 -0.424058 12 1 0 -3.090684 -1.262051 -0.024890 13 1 0 -1.470772 -1.257048 -0.824002 14 6 0 -2.283646 0.663657 -0.424064 15 1 0 -1.470801 1.257012 -0.824014 16 1 0 -3.090713 1.261985 -0.024902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081460 0.000000 3 H 1.080179 1.804414 0.000000 4 C 1.335392 2.134616 2.127264 0.000000 5 H 2.112095 3.098007 2.479518 1.094521 0.000000 6 C 2.490751 2.799828 3.480753 1.468335 2.162776 7 H 3.405200 3.859438 4.289323 2.162776 2.369775 8 C 3.010599 2.810644 4.090199 2.490751 3.405200 9 H 2.810644 2.235491 3.848639 2.799828 3.859438 10 H 4.090199 3.848639 5.169385 3.480753 4.289323 11 C 3.413924 3.132360 3.841200 3.829308 4.519085 12 H 4.004889 3.606186 4.232868 4.664211 5.348642 13 H 2.751629 2.802129 3.052925 3.114773 3.644590 14 C 3.956143 3.574777 4.649355 4.075859 4.854655 15 H 3.891057 3.670442 4.724038 3.659686 4.386431 16 H 4.861896 4.318228 5.564613 5.045890 5.881271 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335392 2.112095 0.000000 9 H 2.134616 3.098007 1.081460 0.000000 10 H 2.127264 2.479518 1.080179 1.804414 0.000000 11 C 4.075868 4.854690 3.956133 3.574729 4.649360 12 H 5.045897 5.881303 4.861884 4.318180 5.564614 13 H 3.659695 4.386466 3.891048 3.670398 4.724042 14 C 3.829320 4.519120 3.413919 3.132317 3.841211 15 H 3.114787 3.644629 2.751630 2.802094 3.052945 16 H 4.664221 5.348674 4.004884 3.606145 4.232878 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806300 0.000000 14 C 1.327366 2.125794 2.123634 0.000000 15 H 2.123634 3.099725 2.514060 1.082934 0.000000 16 H 2.125794 2.524036 3.099725 1.081057 1.806300 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): 4.1260310 1.9642279 1.4820335 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 132.9671187732 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\irc.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764773652E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099027 0.000000115 -0.000009133 2 1 0.000005542 -0.000000087 -0.000003038 3 1 0.000008385 -0.000000007 -0.000000753 4 6 0.000140427 -0.000000102 0.000024584 5 1 0.000014827 -0.000000009 0.000004566 6 6 0.000140478 0.000000105 0.000024628 7 1 0.000014844 0.000000009 0.000004581 8 6 0.000098998 -0.000000117 -0.000009151 9 1 0.000005526 0.000000087 -0.000003051 10 1 0.000008389 0.000000007 -0.000000748 11 6 -0.000229541 -0.000001031 -0.000013662 12 1 -0.000034270 0.000000797 -0.000035667 13 1 -0.000004400 0.000000789 0.000033101 14 6 -0.000229556 0.000001029 -0.000013683 15 1 -0.000004403 -0.000000788 0.000033097 16 1 -0.000034272 -0.000000798 -0.000035671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229556 RMS 0.000060213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004179613 Magnitude of analytic gradient = 0.0004171680 Magnitude of difference = 0.0000051525 Angle between gradients (degrees)= 0.6986 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867831931 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49366 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 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 -11.49366 2 -0.04144 -11.23251 3 -0.04140 -10.97141 4 -0.04135 -10.71037 5 -0.04129 -10.44937 6 -0.04123 -10.18836 7 -0.04116 -9.92729 8 -0.04109 -9.66614 9 -0.04102 -9.40493 10 -0.04094 -9.14370 11 -0.04086 -8.88250 12 -0.04078 -8.62134 13 -0.04069 -8.36022 14 -0.04060 -8.09912 15 -0.04049 -7.83799 16 -0.04037 -7.57683 17 -0.04024 -7.31563 18 -0.04008 -7.05439 19 -0.03989 -6.79313 20 -0.03967 -6.53186 21 -0.03941 -6.27057 22 -0.03910 -6.00928 23 -0.03874 -5.74799 24 -0.03832 -5.48669 25 -0.03782 -5.22540 26 -0.03724 -4.96410 27 -0.03657 -4.70281 28 -0.03578 -4.44152 29 -0.03487 -4.18022 30 -0.03382 -3.91892 31 -0.03261 -3.65762 32 -0.03122 -3.39631 33 -0.02965 -3.13500 34 -0.02788 -2.87369 35 -0.02590 -2.61238 36 -0.02368 -2.35107 37 -0.02125 -2.08976 38 -0.01858 -1.82847 39 -0.01570 -1.56719 40 -0.01264 -1.30593 41 -0.00946 -1.04469 42 -0.00628 -0.78349 43 -0.00332 -0.52231 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00557 0.52255 48 -0.01249 0.78383 49 -0.02126 1.04509 50 -0.03114 1.30635 51 -0.04158 1.56762 52 -0.05222 1.82889 53 -0.06274 2.09016 54 -0.07290 2.35145 55 -0.08243 2.61274 56 -0.09109 2.87402 57 -0.09858 3.13530 58 -0.10460 3.39652 59 -0.10886 3.65746 60 -0.11120 3.91538 61 -0.11226 4.16574 62 -0.11300 4.42636 63 -0.11358 4.68764 64 -0.11401 4.94895 65 -0.11432 5.21028 66 -0.11452 5.47161 67 -0.11462 5.73297 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853059 -1.505291 0.628462 2 1 0 0.214402 -1.117745 1.410435 3 1 0 0.881584 -2.584684 0.598727 4 6 0 1.539509 -0.734150 -0.218531 5 1 0 2.169227 -1.184861 -0.992023 6 6 0 1.539503 0.734186 -0.218520 7 1 0 2.169241 1.184914 -0.991985 8 6 0 0.853017 1.505308 0.628462 9 1 0 0.214338 1.117745 1.410408 10 1 0 0.881533 2.584702 0.598743 11 6 0 -2.283631 -0.663708 -0.424058 12 1 0 -3.090684 -1.262051 -0.024890 13 1 0 -1.470772 -1.257048 -0.824002 14 6 0 -2.283646 0.663657 -0.424064 15 1 0 -1.470801 1.257012 -0.824014 16 1 0 -3.090713 1.261985 -0.024902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081460 0.000000 3 H 1.080179 1.804414 0.000000 4 C 1.335392 2.134616 2.127264 0.000000 5 H 2.112095 3.098007 2.479518 1.094521 0.000000 6 C 2.490751 2.799828 3.480753 1.468335 2.162776 7 H 3.405200 3.859438 4.289323 2.162776 2.369775 8 C 3.010599 2.810644 4.090199 2.490751 3.405200 9 H 2.810644 2.235491 3.848639 2.799828 3.859438 10 H 4.090199 3.848639 5.169385 3.480753 4.289323 11 C 3.413924 3.132360 3.841200 3.829308 4.519085 12 H 4.004889 3.606186 4.232868 4.664211 5.348642 13 H 2.751629 2.802129 3.052925 3.114773 3.644590 14 C 3.956143 3.574777 4.649355 4.075859 4.854655 15 H 3.891057 3.670442 4.724038 3.659686 4.386431 16 H 4.861896 4.318228 5.564613 5.045890 5.881271 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335392 2.112095 0.000000 9 H 2.134616 3.098007 1.081460 0.000000 10 H 2.127264 2.479518 1.080179 1.804414 0.000000 11 C 4.075868 4.854690 3.956133 3.574729 4.649360 12 H 5.045897 5.881303 4.861884 4.318180 5.564614 13 H 3.659695 4.386466 3.891048 3.670398 4.724042 14 C 3.829320 4.519120 3.413919 3.132317 3.841211 15 H 3.114787 3.644629 2.751630 2.802094 3.052945 16 H 4.664221 5.348674 4.004884 3.606145 4.232878 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806300 0.000000 14 C 1.327366 2.125794 2.123634 0.000000 15 H 2.123634 3.099725 2.514060 1.082934 0.000000 16 H 2.125794 2.524036 3.099725 1.081057 1.806300 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): 4.1260310 1.9642279 1.4820335 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324445 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845153 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852576 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114546 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114547 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862933 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324446 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852576 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288580 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859952 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.851814 0.000000 0.000000 0.000000 14 C 0.000000 4.288580 0.000000 0.000000 15 H 0.000000 0.000000 0.851814 0.000000 16 H 0.000000 0.000000 0.000000 0.859952 Mulliken charges: 1 1 C -0.324445 2 H 0.154847 3 H 0.147424 4 C -0.114546 5 H 0.137067 6 C -0.114547 7 H 0.137067 8 C -0.324446 9 H 0.154847 10 H 0.147424 11 C -0.288580 12 H 0.140048 13 H 0.148186 14 C -0.288580 15 H 0.148186 16 H 0.140048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022175 4 C 0.022521 6 C 0.022521 8 C -0.022174 11 C -0.000346 14 C -0.000346 APT charges: 1 1 C -0.324445 2 H 0.154847 3 H 0.147424 4 C -0.114546 5 H 0.137067 6 C -0.114547 7 H 0.137067 8 C -0.324446 9 H 0.154847 10 H 0.147424 11 C -0.288580 12 H 0.140048 13 H 0.148186 14 C -0.288580 15 H 0.148186 16 H 0.140048 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022175 4 C 0.022521 6 C 0.022521 8 C -0.022174 11 C -0.000346 14 C -0.000346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0000 Z= -0.0384 Tot= 0.0949 N-N= 1.329671187732D+02 E-N=-2.239823292538D+02 KE=-2.079569373150D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 0.000 52.733 -15.583 0.000 24.007 This type of calculation cannot be archived. SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 4 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 18:45:06 2017.