Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12500. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=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=200,44=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=200,44=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 -0.37862 -1.4106 0.50959 C 1.4572 -0.68997 -0.25397 C 1.45607 0.69208 -0.254 C -0.38074 1.4101 0.50966 C -1.26089 0.7047 -0.28502 C -1.25967 -0.70642 -0.28508 H -0.26422 -2.48094 0.4004 H 1.98498 -1.24561 0.51101 H 1.98304 1.24854 0.51088 H -0.06484 1.04016 1.48009 H -1.84784 1.22161 -1.04376 H -1.84597 -1.22413 -1.04377 H -0.26764 2.48054 0.40061 H 1.29197 1.24401 -1.17162 H 1.29399 -1.24275 -1.17126 H -0.06352 -1.04078 1.48035 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 = 200 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 -0.378620 -1.410604 0.509591 2 6 0 1.457195 -0.689966 -0.253966 3 6 0 1.456073 0.692082 -0.254002 4 6 0 -0.380743 1.410097 0.509655 5 6 0 -1.260894 0.704704 -0.285022 6 6 0 -1.259670 -0.706421 -0.285076 7 1 0 -0.264218 -2.480937 0.400396 8 1 0 1.984984 -1.245614 0.511011 9 1 0 1.983039 1.248539 0.510875 10 1 0 -0.064840 1.040162 1.480093 11 1 0 -1.847838 1.221605 -1.043763 12 1 0 -1.845971 -1.224125 -1.043766 13 1 0 -0.267638 2.480535 0.400610 14 1 0 1.291973 1.244005 -1.171624 15 1 0 1.293989 -1.242745 -1.171264 16 1 0 -0.063521 -1.040779 1.480352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114842 0.000000 3 C 2.893175 1.382048 0.000000 4 C 2.820702 2.893337 2.114855 0.000000 5 C 2.425767 3.055172 2.717173 1.379767 0.000000 6 C 1.379717 2.717093 3.054838 2.425646 1.411126 7 H 1.081954 2.568858 3.668199 3.894311 3.407561 8 H 2.369356 1.082818 2.149339 3.556609 3.869513 9 H 3.556470 2.149255 1.082762 2.369297 3.384126 10 H 2.654541 2.883903 2.332685 1.085540 2.158404 11 H 3.391170 3.898862 3.438015 2.144995 1.089669 12 H 2.144950 3.438025 3.898599 3.391038 2.153692 13 H 3.894247 3.668187 2.568708 1.081906 2.147143 14 H 3.558696 2.147007 1.083318 2.377449 2.755728 15 H 2.377198 1.083345 2.147370 3.559183 3.332478 16 H 1.085557 2.333132 2.884434 2.655123 2.756258 6 7 8 9 10 6 C 0.000000 7 H 2.147022 0.000000 8 H 3.384119 2.568495 0.000000 9 H 3.869182 4.355613 2.494154 0.000000 10 H 2.755720 3.688311 3.219576 2.275217 0.000000 11 H 2.153795 4.278115 4.816120 4.134398 3.095457 12 H 1.089668 2.483369 4.134490 4.815838 3.830051 13 H 3.407489 4.961473 4.355534 2.568174 1.811377 14 H 3.331818 4.332225 3.083785 1.818900 2.985648 15 H 2.755748 2.535990 1.818662 3.083971 3.753368 16 H 2.158542 1.811254 2.275511 3.220135 2.080941 11 12 13 14 15 11 H 0.000000 12 H 2.445731 0.000000 13 H 2.483576 4.278068 0.000000 14 H 3.142493 3.994334 2.536398 0.000000 15 H 3.995041 3.142603 4.332699 2.486751 0.000000 16 H 3.830578 3.095467 3.688788 3.753742 2.985748 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): 4.3988047 3.8657575 2.4552309 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 144.0425027970 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=895192. 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) = 0.112860360420 A.U. after 16 cycles NFock= 15 Conv=0.24D-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=1.63D-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=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.31D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05761 -0.95259 -0.92623 -0.80594 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58822 -0.53047 -0.51232 Alpha occ. eigenvalues -- -0.50176 -0.46228 -0.46107 -0.44019 -0.42927 Alpha occ. eigenvalues -- -0.32754 -0.32531 Alpha virt. eigenvalues -- 0.01731 0.03064 0.09825 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20966 0.21011 0.21630 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23493 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280283 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280312 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268434 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153868 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865337 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862575 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862552 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850786 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862503 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865330 0.000000 0.000000 0.000000 14 H 0.000000 0.856145 0.000000 0.000000 15 H 0.000000 0.000000 0.856150 0.000000 16 H 0.000000 0.000000 0.000000 0.850789 Mulliken charges: 1 1 C -0.268513 2 C -0.280283 3 C -0.280312 4 C -0.268434 5 C -0.153932 6 C -0.153868 7 H 0.134663 8 H 0.137425 9 H 0.137448 10 H 0.149214 11 H 0.137509 12 H 0.137497 13 H 0.134670 14 H 0.143855 15 H 0.143850 16 H 0.149211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015361 2 C 0.000992 3 C 0.000991 4 C 0.015451 5 C -0.016424 6 C -0.016371 APT charges: 1 1 C -0.268513 2 C -0.280283 3 C -0.280312 4 C -0.268434 5 C -0.153932 6 C -0.153868 7 H 0.134663 8 H 0.137425 9 H 0.137448 10 H 0.149214 11 H 0.137509 12 H 0.137497 13 H 0.134670 14 H 0.143855 15 H 0.143850 16 H 0.149211 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015361 2 C 0.000992 3 C 0.000991 4 C 0.015451 5 C -0.016424 6 C -0.016371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5309 Y= -0.0002 Z= 0.1481 Tot= 0.5511 N-N= 1.440425027970D+02 E-N=-2.461356382316D+02 KE=-2.102678772367D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.490 -0.010 60.163 7.639 0.006 24.968 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 0.000039119 -0.000035165 0.000019220 2 6 -0.000032575 0.000268087 0.000037340 3 6 -0.000020033 -0.000346868 -0.000027901 4 6 0.000027014 -0.000031459 -0.000023745 5 6 0.000010101 -0.000014071 0.000010065 6 6 -0.000080821 0.000048669 -0.000001177 7 1 0.000001516 0.000007607 0.000009257 8 1 -0.000002155 0.000029321 -0.000007735 9 1 0.000005756 -0.000003380 -0.000006221 10 1 0.000005606 0.000013854 0.000014760 11 1 0.000010373 -0.000008815 -0.000009632 12 1 0.000021156 -0.000001591 -0.000024278 13 1 -0.000012259 0.000005068 0.000015166 14 1 0.000004478 0.000001651 0.000010516 15 1 0.000007020 0.000053695 0.000002611 16 1 0.000015703 0.000013398 -0.000018244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346868 RMS 0.000067345 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 0.2613 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 -0.369287 -1.415469 0.518389 2 6 0 1.499972 -0.682639 -0.256184 3 6 0 1.498858 0.684793 -0.256219 4 6 0 -0.371416 1.414952 0.518453 5 6 0 -1.232659 0.710558 -0.278501 6 6 0 -1.231424 -0.712256 -0.278556 7 1 0 -0.242800 -2.484119 0.408119 8 1 0 2.001362 -1.248278 0.519634 9 1 0 1.999400 1.251207 0.519502 10 1 0 -0.024899 1.036277 1.475363 11 1 0 -1.815989 1.218968 -1.046178 12 1 0 -1.814117 -1.221461 -1.046189 13 1 0 -0.246223 2.483723 0.408333 14 1 0 1.308547 1.246663 -1.163100 15 1 0 1.310572 -1.245401 -1.162736 16 1 0 -0.023586 -1.036857 1.475636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.152007 0.000000 3 C 2.915662 1.367432 0.000000 4 C 2.830422 2.915826 2.152016 0.000000 5 C 2.429082 3.067371 2.731729 1.368593 0.000000 6 C 1.368544 2.731648 3.067032 2.428961 1.422814 7 H 1.081745 2.593045 3.676509 3.902752 3.414269 8 H 2.376538 1.083159 2.142714 3.566914 3.864318 9 H 3.566769 2.142633 1.083102 2.376464 3.372731 10 H 2.654328 2.877178 2.333185 1.085885 2.154255 11 H 3.388374 3.903306 3.449288 2.138521 1.089992 12 H 2.138476 3.449294 3.903033 3.388239 2.158735 13 H 3.902686 3.676496 2.592891 1.081698 2.142174 14 H 3.567839 2.140408 1.083674 2.382900 2.743656 15 H 2.382652 1.083702 2.140764 3.568327 3.328013 16 H 1.085899 2.333645 2.877714 2.654912 2.755416 6 7 8 9 10 6 C 0.000000 7 H 2.142055 0.000000 8 H 3.372734 2.564372 0.000000 9 H 3.863976 4.358042 2.499486 0.000000 10 H 2.754869 3.685061 3.199741 2.248922 0.000000 11 H 2.158838 4.278172 4.807415 4.124268 3.098314 12 H 1.089991 2.485630 4.124367 4.807119 3.828434 13 H 3.414193 4.967843 4.357965 2.564036 1.811805 14 H 3.327346 4.335221 3.088093 1.818915 2.963752 15 H 2.743677 2.532780 1.818672 3.088278 3.734849 16 H 2.154398 1.811688 2.249234 3.200297 2.073135 11 12 13 14 15 11 H 0.000000 12 H 2.440430 0.000000 13 H 2.485834 4.278120 0.000000 14 H 3.126845 3.982001 2.533185 0.000000 15 H 3.982723 3.126954 4.335692 2.492065 0.000000 16 H 3.828969 3.098335 3.685538 3.735233 2.963861 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): 4.3830376 3.8271115 2.4370016 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 143.9214253167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= 0.049976 0.000015 0.007915 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.111873813581 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.21D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010045557 -0.003850248 0.003843217 2 6 0.010416115 0.002691480 -0.004124051 3 6 0.010429972 -0.002755901 -0.004188949 4 6 -0.010062286 0.003768378 0.003799724 5 6 0.000153013 0.002551721 0.000632455 6 6 0.000067352 -0.002515867 0.000620368 7 1 -0.000420675 -0.000205024 0.000289656 8 1 -0.000456486 0.000008231 0.000050876 9 1 -0.000449496 0.000017077 0.000052582 10 1 0.000503318 -0.000049834 -0.000606170 11 1 0.000244120 -0.000171951 -0.000303013 12 1 0.000255221 0.000162088 -0.000318054 13 1 -0.000434698 0.000216932 0.000295577 14 1 -0.000358125 0.000023003 0.000301004 15 1 -0.000355122 0.000031937 0.000293192 16 1 0.000513334 0.000077977 -0.000638414 ------------------------------------------------------------------- Cartesian Forces: Max 0.010429972 RMS 0.003366107 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 = 0.000023956 at pt 19 Maximum DWI gradient std dev = 0.034020009 at pt 21 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 0.26112 # 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 -0.386417 -1.421549 0.524109 2 6 0 1.517227 -0.677453 -0.263014 3 6 0 1.516151 0.679597 -0.263110 4 6 0 -0.388537 1.420979 0.524176 5 6 0 -1.232067 0.715191 -0.277110 6 6 0 -1.230924 -0.716900 -0.277165 7 1 0 -0.252114 -2.488857 0.413955 8 1 0 1.994798 -1.250187 0.522237 9 1 0 1.992848 1.253212 0.522028 10 1 0 -0.014606 1.034446 1.467177 11 1 0 -1.811991 1.216318 -1.052361 12 1 0 -1.810008 -1.218853 -1.052519 13 1 0 -0.255758 2.488488 0.414178 14 1 0 1.301838 1.248726 -1.159848 15 1 0 1.303877 -1.247047 -1.159680 16 1 0 -0.013136 -1.034631 1.467212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.190228 0.000000 3 C 2.941817 1.357050 0.000000 4 C 2.842528 2.941941 2.190274 0.000000 5 C 2.433666 3.081927 2.748484 1.360786 0.000000 6 C 1.360794 2.748470 3.081691 2.433576 1.432092 7 H 1.081350 2.621076 3.691107 3.913767 3.421082 8 H 2.387374 1.082921 2.137741 3.579862 3.861907 9 H 3.579840 2.137750 1.082921 2.387288 3.365735 10 H 2.656978 2.875877 2.337312 1.085579 2.150970 11 H 3.387604 3.910643 3.462299 2.133912 1.090163 12 H 2.133882 3.462214 3.910321 3.387515 2.162360 13 H 3.913764 3.691240 2.621158 1.081345 2.139075 14 H 3.579983 2.135619 1.083501 2.392274 2.735793 15 H 2.392214 1.083496 2.135615 3.580222 3.325706 16 H 1.085582 2.337363 2.875988 2.657115 2.755055 6 7 8 9 10 6 C 0.000000 7 H 2.139052 0.000000 8 H 3.365816 2.568003 0.000000 9 H 3.861704 4.365159 2.503400 0.000000 10 H 2.754882 3.685017 3.185932 2.229582 0.000000 11 H 2.162383 4.279208 4.801526 4.117872 3.100281 12 H 1.090169 2.488069 4.117935 4.801252 3.827492 13 H 3.421026 4.977347 4.365132 2.567834 1.811408 14 H 3.325312 4.342942 3.090981 1.818302 2.946217 15 H 2.735891 2.537622 1.818303 3.090974 3.720750 16 H 2.151002 1.811418 2.229628 3.186153 2.069077 11 12 13 14 15 11 H 0.000000 12 H 2.435172 0.000000 13 H 2.488175 4.279167 0.000000 14 H 3.115853 3.972915 2.537849 0.000000 15 H 3.973451 3.115856 4.343237 2.495773 0.000000 16 H 3.827649 3.100279 3.685121 3.720795 2.946218 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): 4.3606245 3.7810656 2.4147737 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 143.7298436772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000336 0.000018 -0.000127 Rot= 1.000000 -0.000001 0.000048 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.109539009964 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 -0.015328077 -0.005894499 0.005797322 2 6 0.016023675 0.003373042 -0.006365564 3 6 0.016034382 -0.003342763 -0.006369338 4 6 -0.015331720 0.005879080 0.005803603 5 6 0.000040697 0.003467601 0.000852087 6 6 0.000031348 -0.003481646 0.000850570 7 1 -0.000833007 -0.000403101 0.000508613 8 1 -0.000434779 -0.000090595 0.000079970 9 1 -0.000434418 0.000088600 0.000079971 10 1 0.000634167 -0.000050602 -0.000721751 11 1 0.000281666 -0.000219345 -0.000432462 12 1 0.000280628 0.000220178 -0.000432843 13 1 -0.000835894 0.000403048 0.000506895 14 1 -0.000380338 0.000084071 0.000285469 15 1 -0.000381462 -0.000086518 0.000283680 16 1 0.000633133 0.000053448 -0.000726224 ------------------------------------------------------------------- Cartesian Forces: Max 0.016034382 RMS 0.005113914 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 = 0.000017338 at pt 45 Maximum DWI gradient std dev = 0.020582664 at pt 25 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 0.52225 # 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 -0.403375 -1.428041 0.530346 2 6 0 1.534941 -0.673622 -0.270034 3 6 0 1.533875 0.675796 -0.270131 4 6 0 -0.405501 1.427451 0.530420 5 6 0 -1.232046 0.718966 -0.276146 6 6 0 -1.230908 -0.720686 -0.276204 7 1 0 -0.264394 -2.494491 0.421064 8 1 0 1.990972 -1.252011 0.523586 9 1 0 1.989026 1.255024 0.523381 10 1 0 -0.006762 1.033813 1.459919 11 1 0 -1.808941 1.213745 -1.057977 12 1 0 -1.806976 -1.216276 -1.058137 13 1 0 -0.268066 2.494112 0.421273 14 1 0 1.297827 1.250507 -1.157600 15 1 0 1.299855 -1.248842 -1.157429 16 1 0 -0.005297 -1.033961 1.459939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.228638 0.000000 3 C 2.969821 1.349419 0.000000 4 C 2.855493 2.969941 2.228687 0.000000 5 C 2.438599 3.097670 2.766264 1.354871 0.000000 6 C 1.354875 2.766257 3.097455 2.438531 1.439652 7 H 1.081006 2.651563 3.709750 3.926003 3.427646 8 H 2.400819 1.082742 2.134330 3.594808 3.861627 9 H 3.594783 2.134332 1.082741 2.400737 3.361830 10 H 2.661227 2.878354 2.344102 1.085317 2.148109 11 H 3.387834 3.919765 3.476278 2.130333 1.090355 12 H 2.130310 3.476204 3.919462 3.387763 2.164998 13 H 3.926002 3.709890 2.651660 1.081003 2.137006 14 H 3.594144 2.132199 1.083334 2.404588 2.731255 15 H 2.404515 1.083335 2.132205 3.594387 3.325575 16 H 1.085314 2.344138 2.878448 2.661337 2.755296 6 7 8 9 10 6 C 0.000000 7 H 2.136988 0.000000 8 H 3.361917 2.577003 0.000000 9 H 3.861443 4.375755 2.507035 0.000000 10 H 2.755163 3.687075 3.176893 2.215673 0.000000 11 H 2.165020 4.280677 4.797982 4.114238 3.101617 12 H 1.090359 2.490267 4.114309 4.797724 3.826784 13 H 3.427603 4.988604 4.375746 2.576864 1.810950 14 H 3.325201 4.354047 3.093450 1.817546 2.932630 15 H 2.731350 2.547579 1.817544 3.093449 3.710563 16 H 2.148128 1.810950 2.215715 3.177092 2.067774 11 12 13 14 15 11 H 0.000000 12 H 2.430022 0.000000 13 H 2.490345 4.280640 0.000000 14 H 3.108582 3.966701 2.547825 0.000000 15 H 3.967220 3.108588 4.354352 2.499351 0.000000 16 H 3.826906 3.101611 3.687163 3.710584 2.932611 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): 4.3352364 3.7314359 2.3905927 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 143.4961617444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000376 0.000000 -0.000094 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=895192. 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) = 0.106574992313 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=5.88D-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=6.29D-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 -0.017286641 -0.007011560 0.006930841 2 6 0.018578504 0.002860399 -0.007355752 3 6 0.018586775 -0.002830707 -0.007357822 4 6 -0.017293128 0.006988995 0.006935541 5 6 -0.000415155 0.003228165 0.000643588 6 6 -0.000422932 -0.003237433 0.000640444 7 1 -0.001225997 -0.000539733 0.000699975 8 1 -0.000204321 -0.000099614 -0.000002955 9 1 -0.000204268 0.000099255 -0.000002817 10 1 0.000504959 0.000056852 -0.000663687 11 1 0.000232725 -0.000234537 -0.000450041 12 1 0.000231485 0.000234659 -0.000450477 13 1 -0.001228345 0.000538381 0.000699051 14 1 -0.000179060 0.000094216 0.000199422 15 1 -0.000179653 -0.000093839 0.000199463 16 1 0.000505053 -0.000053499 -0.000664775 ------------------------------------------------------------------- Cartesian Forces: Max 0.018586775 RMS 0.005838149 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 = 0.000010735 at pt 45 Maximum DWI gradient std dev = 0.011131003 at pt 47 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.78340 # 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 -0.420068 -1.434791 0.536948 2 6 0 1.552928 -0.670873 -0.277137 3 6 0 1.551869 0.673076 -0.277236 4 6 0 -0.422200 1.434179 0.537025 5 6 0 -1.232508 0.721956 -0.275532 6 6 0 -1.231376 -0.723684 -0.275592 7 1 0 -0.279890 -2.500951 0.429572 8 1 0 1.990315 -1.253544 0.523541 9 1 0 1.988368 1.256556 0.523337 10 1 0 -0.001628 1.034701 1.454006 11 1 0 -1.806807 1.211255 -1.063000 12 1 0 -1.804856 -1.213786 -1.063163 13 1 0 -0.283586 2.500553 0.429773 14 1 0 1.296863 1.252004 -1.156454 15 1 0 1.298885 -1.250336 -1.156283 16 1 0 -0.000163 -1.034817 1.454016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.266941 0.000000 3 C 2.999089 1.343950 0.000000 4 C 2.868970 2.999206 2.266991 0.000000 5 C 2.443714 3.114262 2.784806 1.350595 0.000000 6 C 1.350598 2.784806 3.114064 2.443662 1.445641 7 H 1.080684 2.684743 3.732207 3.939168 3.433916 8 H 2.417226 1.082542 2.131981 3.611685 3.863639 9 H 3.611661 2.131982 1.082542 2.417143 3.361254 10 H 2.667298 2.884872 2.354002 1.085043 2.145734 11 H 3.388869 3.930370 3.491098 2.127654 1.090569 12 H 2.127636 3.491032 3.930081 3.388813 2.166805 13 H 3.939168 3.732352 2.684852 1.080681 2.135723 14 H 3.610309 2.129842 1.083149 2.419967 2.730328 15 H 2.419887 1.083150 2.129845 3.610546 3.327703 16 H 1.085041 2.354026 2.884949 2.667382 2.756131 6 7 8 9 10 6 C 0.000000 7 H 2.135710 0.000000 8 H 3.361348 2.592043 0.000000 9 H 3.863469 4.390062 2.510101 0.000000 10 H 2.756032 3.691575 3.173274 2.208042 0.000000 11 H 2.166823 4.282490 4.796924 4.113620 3.102445 12 H 1.090572 2.492102 4.113701 4.796678 3.826679 13 H 3.433883 5.001505 4.390064 2.591922 1.810325 14 H 3.327349 4.368787 3.095324 1.816563 2.923663 15 H 2.730421 2.563495 1.816562 3.095322 3.704907 16 H 2.145748 1.810327 2.208082 3.173453 2.069518 11 12 13 14 15 11 H 0.000000 12 H 2.425042 0.000000 13 H 2.492160 4.282456 0.000000 14 H 3.105344 3.963519 2.563749 0.000000 15 H 3.964019 3.105352 4.369090 2.502341 0.000000 16 H 3.826771 3.102441 3.691645 3.704913 2.923634 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): 4.3078864 3.6789414 2.3649505 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 143.2259570092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000401 0.000000 -0.000060 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=895192. 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) = 0.103392555580 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 -0.017514957 -0.007295800 0.007300348 2 6 0.019255196 0.002102884 -0.007594212 3 6 0.019260864 -0.002072338 -0.007595380 4 6 -0.017522405 0.007272236 0.007303795 5 6 -0.000803672 0.002650228 0.000420228 6 6 -0.000809056 -0.002658016 0.000417485 7 1 -0.001538190 -0.000616623 0.000829929 8 1 0.000078602 -0.000093656 -0.000106121 9 1 0.000078512 0.000093768 -0.000106027 10 1 0.000293548 0.000181326 -0.000528059 11 1 0.000157241 -0.000227708 -0.000409125 12 1 0.000155971 0.000227719 -0.000409225 13 1 -0.001540140 0.000614672 0.000829285 14 1 0.000077774 0.000087276 0.000087859 15 1 0.000077131 -0.000086879 0.000087996 16 1 0.000293579 -0.000179088 -0.000528777 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260864 RMS 0.005979786 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 = 0.000006162 at pt 34 Maximum DWI gradient std dev = 0.007654204 at pt 47 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 1.04458 # 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 -0.436486 -1.441577 0.543713 2 6 0 1.571032 -0.668914 -0.284255 3 6 0 1.569978 0.671145 -0.284355 4 6 0 -0.438625 1.440943 0.543794 5 6 0 -1.233321 0.724312 -0.275138 6 6 0 -1.232194 -0.726047 -0.275201 7 1 0 -0.298389 -2.508010 0.439234 8 1 0 1.992656 -1.254839 0.522211 9 1 0 1.990707 1.257854 0.522008 10 1 0 0.000987 1.037019 1.449494 11 1 0 -1.805507 1.208863 -1.067390 12 1 0 -1.803570 -1.211394 -1.067554 13 1 0 -0.302105 2.507587 0.439429 14 1 0 1.298774 1.253254 -1.156369 15 1 0 1.300790 -1.251580 -1.156196 16 1 0 0.002453 -1.037114 1.449498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304923 0.000000 3 C 3.029058 1.340059 0.000000 4 C 2.882521 3.029172 2.304974 0.000000 5 C 2.448783 3.131383 2.803819 1.347497 0.000000 6 C 1.347499 2.803823 3.131197 2.448744 1.450359 7 H 1.080401 2.720376 3.757846 3.952825 3.439815 8 H 2.436404 1.082341 2.130403 3.630266 3.867781 9 H 3.630244 2.130404 1.082340 2.436319 3.363698 10 H 2.674932 2.895019 2.366819 1.084761 2.143749 11 H 3.390384 3.942127 3.506592 2.125592 1.090803 12 H 2.125578 3.506535 3.941850 3.390340 2.167963 13 H 3.952826 3.757994 2.720492 1.080398 2.134910 14 H 3.628157 2.128247 1.082964 2.438101 2.732738 15 H 2.438016 1.082965 2.128249 3.628390 3.331986 16 H 1.084760 2.366836 2.895087 2.674998 2.757558 6 7 8 9 10 6 C 0.000000 7 H 2.134901 0.000000 8 H 3.363799 2.612702 0.000000 9 H 3.867621 4.407782 2.512694 0.000000 10 H 2.757482 3.698308 3.174778 2.206351 0.000000 11 H 2.167978 4.284445 4.798198 4.115802 3.102847 12 H 1.090805 2.493430 4.115892 4.797961 3.827182 13 H 3.439789 5.015599 4.407792 2.612593 1.809604 14 H 3.331649 4.386797 3.096713 1.815418 2.919167 15 H 2.732827 2.584838 1.815417 3.096711 3.703620 16 H 2.143759 1.809606 2.206394 3.174944 2.074134 11 12 13 14 15 11 H 0.000000 12 H 2.420258 0.000000 13 H 2.493473 4.284416 0.000000 14 H 3.105874 3.963196 2.585099 0.000000 15 H 3.963679 3.105885 4.387099 2.504835 0.000000 16 H 3.827252 3.102844 3.698365 3.703617 2.919129 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): 4.2797368 3.6246596 2.3384314 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 142.9290638172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.100212767296 A.U. after 12 cycles NFock= 11 Conv=0.90D-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=8.26D-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=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016862161 -0.007050878 0.007170113 2 6 0.018865389 0.001461609 -0.007403956 3 6 0.018869249 -0.001431968 -0.007404733 4 6 -0.016869648 0.007027576 0.007172662 5 6 -0.001060165 0.002054072 0.000273251 6 6 -0.001064262 -0.002060598 0.000271092 7 1 -0.001750351 -0.000640068 0.000897254 8 1 0.000331945 -0.000081761 -0.000197324 9 1 0.000331795 0.000082294 -0.000197250 10 1 0.000087353 0.000289156 -0.000377519 11 1 0.000084059 -0.000211447 -0.000346543 12 1 0.000082898 0.000211372 -0.000346503 13 1 -0.001752029 0.000637686 0.000896812 14 1 0.000309488 0.000074499 -0.000014774 15 1 0.000308916 -0.000073852 -0.000014584 16 1 0.000087524 -0.000287692 -0.000377998 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869249 RMS 0.005804843 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= -0.0001462001 Current lowest Hessian eigenvalue = 0.0000208488 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003503 at pt 34 Maximum DWI gradient std dev = 0.005488600 at pt 47 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.30579 # 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 -0.452641 -1.448247 0.550505 2 6 0 1.589160 -0.667503 -0.291343 3 6 0 1.588110 0.669762 -0.291444 4 6 0 -0.454788 1.447590 0.550588 5 6 0 -1.234392 0.726168 -0.274863 6 6 0 -1.233268 -0.727909 -0.274928 7 1 0 -0.319526 -2.515434 0.449764 8 1 0 1.997669 -1.255937 0.519769 9 1 0 1.995718 1.258960 0.519567 10 1 0 0.001411 1.040601 1.446311 11 1 0 -1.804928 1.206563 -1.071173 12 1 0 -1.803003 -1.209096 -1.071335 13 1 0 -0.323260 2.514983 0.449955 14 1 0 1.303218 1.254296 -1.157233 15 1 0 1.305227 -1.252614 -1.157058 16 1 0 0.002880 -1.040681 1.446310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.342483 0.000000 3 C 3.059331 1.337266 0.000000 4 C 2.895838 3.059442 2.342533 0.000000 5 C 2.453660 3.148815 2.823114 1.345215 0.000000 6 C 1.345216 2.823123 3.148640 2.453630 1.454077 7 H 1.080165 2.758111 3.786019 3.966614 3.445294 8 H 2.458038 1.082145 2.129348 3.650281 3.873810 9 H 3.650259 2.129348 1.082145 2.457951 3.368768 10 H 2.683840 2.908265 2.382210 1.084471 2.142083 11 H 3.392128 3.954756 3.522618 2.123930 1.091054 12 H 2.123920 3.522568 3.954489 3.392094 2.168624 13 H 3.966616 3.786171 2.758232 1.080164 2.134334 14 H 3.647349 2.127167 1.082790 2.458576 2.738058 15 H 2.458485 1.082791 2.127168 3.647576 3.338190 16 H 1.084470 2.382223 2.908326 2.683891 2.759535 6 7 8 9 10 6 C 0.000000 7 H 2.134327 0.000000 8 H 3.368874 2.638300 0.000000 9 H 3.873658 4.428463 2.514898 0.000000 10 H 2.759479 3.706952 3.180819 2.209931 0.000000 11 H 2.168636 4.286366 4.801536 4.120450 3.102923 12 H 1.091056 2.494187 4.120548 4.801308 3.828262 13 H 3.445274 5.030419 4.428479 2.638200 1.808851 14 H 3.337868 4.407563 3.097720 1.814177 2.918700 15 H 2.738144 2.610827 1.814177 3.097718 3.706252 16 H 2.142090 1.808852 2.209977 3.180976 2.081282 11 12 13 14 15 11 H 0.000000 12 H 2.415659 0.000000 13 H 2.494219 4.286341 0.000000 14 H 3.109703 3.965386 2.611095 0.000000 15 H 3.965854 3.109717 4.407862 2.506911 0.000000 16 H 3.828315 3.102920 3.706998 3.706243 2.918656 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): 4.2516563 3.5694171 2.3114744 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 142.6140788814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.971529551265E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.10D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015785426 -0.006512880 0.006753482 2 6 0.017904920 0.000998658 -0.006983666 3 6 0.017907575 -0.000970717 -0.006984238 4 6 -0.015792499 0.006490608 0.006755358 5 6 -0.001206507 0.001547047 0.000202457 6 6 -0.001209749 -0.001552517 0.000200891 7 1 -0.001863359 -0.000622196 0.000910735 8 1 0.000525187 -0.000068979 -0.000263299 9 1 0.000525019 0.000069818 -0.000263246 10 1 -0.000078271 0.000366724 -0.000242243 11 1 0.000024483 -0.000192108 -0.000282009 12 1 0.000023471 0.000191979 -0.000281906 13 1 -0.001864795 0.000619558 0.000910433 14 1 0.000484198 0.000060967 -0.000095179 15 1 0.000483712 -0.000060114 -0.000094985 16 1 -0.000077959 -0.000365849 -0.000242586 ------------------------------------------------------------------- Cartesian Forces: Max 0.017907575 RMS 0.005466068 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 = 0.000001973 at pt 34 Maximum DWI gradient std dev = 0.004116126 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.56702 # 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 -0.468559 -1.454704 0.557240 2 6 0 1.607270 -0.666466 -0.298375 3 6 0 1.606222 0.668754 -0.298476 4 6 0 -0.470712 1.454025 0.557325 5 6 0 -1.235666 0.727634 -0.274637 6 6 0 -1.234545 -0.729380 -0.274703 7 1 0 -0.342859 -2.523007 0.460879 8 1 0 2.004978 -1.256874 0.516415 9 1 0 2.003025 1.259909 0.516213 10 1 0 0.000010 1.045238 1.444313 11 1 0 -1.804947 1.204344 -1.074414 12 1 0 -1.803034 -1.206878 -1.074574 13 1 0 -0.346610 2.522522 0.461066 14 1 0 1.309787 1.255167 -1.158906 15 1 0 1.311791 -1.253474 -1.158729 16 1 0 0.001483 -1.045310 1.444308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.379593 0.000000 3 C 3.089667 1.335220 0.000000 4 C 2.908730 3.089775 2.379642 0.000000 5 C 2.458266 3.166443 2.842597 1.343487 0.000000 6 C 1.343488 2.842610 3.166275 2.458244 1.457014 7 H 1.079980 2.797537 3.816134 3.980255 3.450327 8 H 2.481771 1.081960 2.128638 3.671469 3.881470 9 H 3.671449 2.128638 1.081960 2.481682 3.376074 10 H 2.693727 2.924068 2.399785 1.084174 2.140691 11 H 3.393930 3.968046 3.539068 2.122520 1.091318 12 H 2.122513 3.539025 3.967789 3.393903 2.168904 13 H 3.980258 3.816287 2.797662 1.079979 2.133847 14 H 3.667570 2.126425 1.082633 2.480961 2.745825 15 H 2.480865 1.082633 2.126425 3.667793 3.346034 16 H 1.084174 2.399795 2.924123 2.693767 2.761999 6 7 8 9 10 6 C 0.000000 7 H 2.133843 0.000000 8 H 3.376186 2.668055 0.000000 9 H 3.881324 4.451594 2.516784 0.000000 10 H 2.761958 3.717133 3.190707 2.217999 0.000000 11 H 2.168912 4.288119 4.806647 4.127206 3.102768 12 H 1.091320 2.494378 4.127312 4.806426 3.829855 13 H 3.450312 5.045531 4.451614 2.667961 1.808117 14 H 3.345723 4.430524 3.098442 1.812906 2.921700 15 H 2.745907 2.640589 1.812906 3.098440 3.712233 16 H 2.140695 1.808119 2.218048 3.190856 2.090548 11 12 13 14 15 11 H 0.000000 12 H 2.411222 0.000000 13 H 2.494402 4.288099 0.000000 14 H 3.116294 3.969689 2.640862 0.000000 15 H 3.970142 3.116310 4.430821 2.508641 0.000000 16 H 3.829894 3.102766 3.717171 3.712220 2.921650 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): 4.2242229 3.5137878 2.2843747 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 142.2876623638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.942750831674E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 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 -0.014525119 -0.005841518 0.006197041 2 6 0.016664536 0.000682242 -0.006451188 3 6 0.016666401 -0.000656369 -0.006451636 4 6 -0.014531569 0.005820688 0.006198411 5 6 -0.001282427 0.001146421 0.000182940 6 6 -0.001285026 -0.001151013 0.000181907 7 1 -0.001889528 -0.000575938 0.000883273 8 1 0.000655547 -0.000056974 -0.000303006 9 1 0.000655383 0.000058011 -0.000302973 10 1 -0.000197210 0.000412475 -0.000133077 11 1 -0.000019204 -0.000172515 -0.000224683 12 1 -0.000020068 0.000172357 -0.000224554 13 1 -0.001890731 0.000573184 0.000883070 14 1 0.000598103 0.000048558 -0.000151185 15 1 0.000597699 -0.000047570 -0.000151005 16 1 -0.000196787 -0.000412040 -0.000133335 ------------------------------------------------------------------- Cartesian Forces: Max 0.016666401 RMS 0.005050541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001073 at pt 34 Maximum DWI gradient std dev = 0.003250718 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.82828 # 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 -0.484269 -1.460895 0.563875 2 6 0 1.625354 -0.665687 -0.305340 3 6 0 1.624308 0.668003 -0.305441 4 6 0 -0.486429 1.460193 0.563960 5 6 0 -1.237119 0.728794 -0.274413 6 6 0 -1.236001 -0.730545 -0.274480 7 1 0 -0.367925 -2.530541 0.472326 8 1 0 2.014231 -1.257676 0.512334 9 1 0 2.012275 1.260726 0.512133 10 1 0 -0.002889 1.050718 1.443336 11 1 0 -1.805450 1.202192 -1.077198 12 1 0 -1.803548 -1.204729 -1.077357 13 1 0 -0.371691 2.530020 0.472511 14 1 0 1.318091 1.255895 -1.161248 15 1 0 1.320091 -1.254189 -1.161069 16 1 0 -0.001410 -1.050786 1.443328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.416278 0.000000 3 C 3.119938 1.333690 0.000000 4 C 2.921089 3.120043 2.416326 0.000000 5 C 2.462570 3.184224 2.862241 1.342143 0.000000 6 C 1.342144 2.862256 3.184063 2.462554 1.459340 7 H 1.079843 2.838240 3.847674 3.993545 3.454908 8 H 2.507280 1.081789 2.128153 3.693613 3.890541 9 H 3.693593 2.128153 1.081789 2.507188 3.385287 10 H 2.704326 2.941953 2.419186 1.083873 2.139537 11 H 3.395684 3.981853 3.555869 2.121269 1.091590 12 H 2.121264 3.555832 3.981604 3.395664 2.168887 13 H 3.993548 3.847828 2.838367 1.079842 2.133372 14 H 3.688563 2.125903 1.082493 2.504870 2.755615 15 H 2.504770 1.082493 2.125903 3.688781 3.355250 16 H 1.083873 2.419195 2.942004 2.704356 2.764872 6 7 8 9 10 6 C 0.000000 7 H 2.133368 0.000000 8 H 3.385402 2.701195 0.000000 9 H 3.890400 4.476678 2.518403 0.000000 10 H 2.764842 3.728475 3.203782 2.229827 0.000000 11 H 2.168894 4.289615 4.813265 4.135749 3.102460 12 H 1.091591 2.494054 4.135862 4.813050 3.831880 13 H 3.454896 5.060563 4.476701 2.701105 1.807443 14 H 3.354950 4.455145 3.098955 1.811661 2.927617 15 H 2.755694 2.673285 1.811662 3.098954 3.720993 16 H 2.139540 1.807445 2.229880 3.203926 2.101504 11 12 13 14 15 11 H 0.000000 12 H 2.406922 0.000000 13 H 2.494071 4.289598 0.000000 14 H 3.125134 3.975719 2.673561 0.000000 15 H 3.976160 3.125152 4.455440 2.510084 0.000000 16 H 3.831908 3.102459 3.728507 3.720978 2.927562 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): 4.1977883 3.4581333 2.2573122 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 141.9545627581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000444 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=895192. 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) = 0.916103097412E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013209054 -0.005132497 0.005589450 2 6 0.015310953 0.000468799 -0.005874884 3 6 0.015312295 -0.000445125 -0.005875253 4 6 -0.013214786 0.005113286 0.005590448 5 6 -0.001319472 0.000840962 0.000192089 6 6 -0.001321553 -0.000844848 0.000191492 7 1 -0.001845719 -0.000512640 0.000827706 8 1 0.000732004 -0.000046123 -0.000320763 9 1 0.000731856 0.000047275 -0.000320743 10 1 -0.000275890 0.000430274 -0.000050478 11 1 -0.000048554 -0.000153719 -0.000177536 12 1 -0.000049278 0.000153549 -0.000177397 13 1 -0.001846700 0.000509913 0.000827573 14 1 0.000659812 0.000037837 -0.000185597 15 1 0.000659480 -0.000036782 -0.000185434 16 1 -0.000275392 -0.000430159 -0.000050672 ------------------------------------------------------------------- Cartesian Forces: Max 0.015312295 RMS 0.004607496 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726265 at pt 71 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.08954 # 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 -0.499801 -1.466791 0.570389 2 6 0 1.643428 -0.665087 -0.312234 3 6 0 1.642384 0.667431 -0.312336 4 6 0 -0.501968 1.466066 0.570475 5 6 0 -1.238752 0.729715 -0.274159 6 6 0 -1.237636 -0.731470 -0.274227 7 1 0 -0.394271 -2.537883 0.483892 8 1 0 2.025134 -1.258360 0.507680 9 1 0 2.023176 1.261427 0.507479 10 1 0 -0.007033 1.056837 1.443231 11 1 0 -1.806339 1.200099 -1.079613 12 1 0 -1.804446 -1.202639 -1.079770 13 1 0 -0.398050 2.537322 0.484076 14 1 0 1.327799 1.256504 -1.164132 15 1 0 1.329794 -1.254783 -1.163950 16 1 0 -0.005547 -1.056904 1.443221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.452587 0.000000 3 C 3.150089 1.332519 0.000000 4 C 2.932857 3.150192 2.452635 0.000000 5 C 2.466566 3.202169 2.882062 1.341071 0.000000 6 C 1.341071 2.882080 3.202014 2.466555 1.461186 7 H 1.079748 2.879826 3.880203 4.006332 3.459044 8 H 2.534299 1.081633 2.127815 3.716541 3.900855 9 H 3.716523 2.127815 1.081634 2.534205 3.396152 10 H 2.715395 2.961537 2.440129 1.083573 2.138590 11 H 3.397330 3.996084 3.572974 2.120121 1.091866 12 H 2.120118 3.572942 3.995842 3.397314 2.168643 13 H 4.006335 3.880357 2.879954 1.079747 2.132872 14 H 3.710124 2.125527 1.082371 2.529985 2.767082 15 H 2.529881 1.082371 2.125527 3.710337 3.365619 16 H 1.083573 2.440136 2.961586 2.715418 2.768067 6 7 8 9 10 6 C 0.000000 7 H 2.132870 0.000000 8 H 3.396271 2.737017 0.000000 9 H 3.900718 4.503261 2.519788 0.000000 10 H 2.768047 3.740627 3.219486 2.244825 0.000000 11 H 2.168648 4.290804 4.821173 4.145818 3.102058 12 H 1.091867 2.493293 4.145936 4.820962 3.834248 13 H 3.459036 5.075206 4.503285 2.736931 1.806851 14 H 3.365328 4.480946 3.099318 1.810486 2.935981 15 H 2.767158 2.708160 1.810486 3.099317 3.732035 16 H 2.138592 1.806852 2.244880 3.219626 2.113741 11 12 13 14 15 11 H 0.000000 12 H 2.402739 0.000000 13 H 2.493304 4.290789 0.000000 14 H 3.135785 3.983147 2.708438 0.000000 15 H 3.983578 3.135805 4.481238 2.511287 0.000000 16 H 3.834267 3.102057 3.740652 3.732018 2.935922 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): 4.1725560 3.4026616 2.2303864 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 141.6180082684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.891718189061E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011905448 -0.004438042 0.004980158 2 6 0.013938379 0.000324146 -0.005293796 3 6 0.013939374 -0.000302667 -0.005294114 4 6 -0.011910453 0.004420526 0.004980870 5 6 -0.001337749 0.000612900 0.000214562 6 6 -0.001339404 -0.000616229 0.000214297 7 1 -0.001749314 -0.000441351 0.000754867 8 1 0.000766672 -0.000036502 -0.000322160 9 1 0.000766546 0.000037702 -0.000322149 10 1 -0.000324145 0.000425693 0.000009580 11 1 -0.000066360 -0.000135993 -0.000140472 12 1 -0.000066959 0.000135823 -0.000140334 13 1 -0.001750090 0.000438734 0.000754783 14 1 0.000681417 0.000028892 -0.000202833 15 1 0.000681145 -0.000027823 -0.000202689 16 1 -0.000323611 -0.000425807 0.000009430 ------------------------------------------------------------------- Cartesian Forces: Max 0.013939374 RMS 0.004164373 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002441957 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 = 2.35082 # 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 -0.515182 -1.472374 0.576775 2 6 0 1.661521 -0.664617 -0.319060 3 6 0 1.660478 0.666989 -0.319162 4 6 0 -0.517355 1.471626 0.576863 5 6 0 -1.240583 0.730447 -0.273855 6 6 0 -1.239468 -0.732207 -0.273923 7 1 0 -0.421465 -2.544907 0.495403 8 1 0 2.037461 -1.258937 0.502575 9 1 0 2.035501 1.262023 0.502375 10 1 0 -0.012252 1.063404 1.443878 11 1 0 -1.807533 1.198062 -1.081743 12 1 0 -1.805649 -1.200604 -1.081898 13 1 0 -0.425256 2.544306 0.495585 14 1 0 1.338642 1.257013 -1.167449 15 1 0 1.340634 -1.255275 -1.167266 16 1 0 -0.010758 -1.063474 1.443866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.488580 0.000000 3 C 3.180106 1.331606 0.000000 4 C 2.944001 3.180207 2.488626 0.000000 5 C 2.470263 3.220319 2.902108 1.340196 0.000000 6 C 1.340196 2.902128 3.220168 2.470256 1.462654 7 H 1.079691 2.921929 3.913346 4.018504 3.462753 8 H 2.562625 1.081495 2.127570 3.740131 3.912296 9 H 3.740114 2.127571 1.081495 2.562529 3.408494 10 H 2.726715 2.982536 2.462414 1.083277 2.137818 11 H 3.398835 4.010684 3.590357 2.119049 1.092144 12 H 2.119047 3.590330 4.010449 3.398823 2.168223 13 H 4.018507 3.913498 2.922057 1.079690 2.132342 14 H 3.732096 2.125248 1.082266 2.556054 2.779961 15 H 2.555947 1.082266 2.125248 3.732305 3.376974 16 H 1.083277 2.462420 2.982583 2.726733 2.771496 6 7 8 9 10 6 C 0.000000 7 H 2.132341 0.000000 8 H 3.408615 2.774903 0.000000 9 H 3.912162 4.530943 2.520960 0.000000 10 H 2.771483 3.753262 3.237382 2.262559 0.000000 11 H 2.168226 4.291665 4.830205 4.157214 3.101601 12 H 1.092144 2.492187 4.157336 4.829998 3.836867 13 H 3.462748 5.089215 4.530969 2.774819 1.806351 14 H 3.376691 4.507511 3.099570 1.809406 2.946427 15 H 2.780034 2.744560 1.809406 3.099569 3.744950 16 H 2.137819 1.806352 2.262616 3.237517 2.126879 11 12 13 14 15 11 H 0.000000 12 H 2.398666 0.000000 13 H 2.492194 4.291653 0.000000 14 H 3.147894 3.991712 2.744839 0.000000 15 H 3.992133 3.147915 4.507800 2.512289 0.000000 16 H 3.836880 3.101600 3.753282 3.744932 2.946363 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): 4.1486427 3.3474775 2.2036461 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 141.2801260312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.869617799605E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.07D-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 -0.010650381 -0.003783887 0.004395164 2 6 0.012599312 0.000225019 -0.004729807 3 6 0.012600066 -0.000205660 -0.004730091 4 6 -0.010654675 0.003768066 0.004395664 5 6 -0.001348566 0.000445006 0.000240920 6 6 -0.001349866 -0.000447914 0.000240896 7 1 -0.001616182 -0.000368776 0.000673092 8 1 0.000770800 -0.000028151 -0.000312329 9 1 0.000770698 0.000029353 -0.000312327 10 1 -0.000351039 0.000404345 0.000052160 11 1 -0.000075460 -0.000119310 -0.000112114 12 1 -0.000075951 0.000119147 -0.000111984 13 1 -0.001616775 0.000366335 0.000673042 14 1 0.000674371 0.000021629 -0.000207228 15 1 0.000674148 -0.000020584 -0.000207102 16 1 -0.000350501 -0.000404620 0.000052044 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600066 RMS 0.003736176 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 = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326819 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61210 # 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 -0.530433 -1.477632 0.583034 2 6 0 1.679666 -0.664241 -0.325820 3 6 0 1.678624 0.666641 -0.325922 4 6 0 -0.532612 1.476861 0.583122 5 6 0 -1.242642 0.731030 -0.273486 6 6 0 -1.241529 -0.732793 -0.273554 7 1 0 -0.449100 -2.551519 0.506713 8 1 0 2.051045 -1.259415 0.497109 9 1 0 2.049083 1.262523 0.496909 10 1 0 -0.018447 1.070242 1.445193 11 1 0 -1.808964 1.196080 -1.083663 12 1 0 -1.807088 -1.198625 -1.083815 13 1 0 -0.452901 2.550876 0.506895 14 1 0 1.350416 1.257439 -1.171109 15 1 0 1.352404 -1.255683 -1.170923 16 1 0 -0.016944 -1.070318 1.445179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.524313 0.000000 3 C 3.209990 1.330882 0.000000 4 C 2.954494 3.210088 2.524358 0.000000 5 C 2.473672 3.238735 2.922446 1.339472 0.000000 6 C 1.339472 2.922467 3.238588 2.473667 1.463824 7 H 1.079663 2.964215 3.946776 4.029970 3.466056 8 H 2.592109 1.081372 2.127385 3.764291 3.924800 9 H 3.764275 2.127385 1.081372 2.592011 3.422199 10 H 2.738085 3.004747 2.485919 1.082991 2.137188 11 H 3.400184 4.025626 3.608012 2.118037 1.092419 12 H 2.118036 3.607988 4.025395 3.400176 2.167672 13 H 4.029973 3.946927 2.964343 1.079663 2.131789 14 H 3.754360 2.125035 1.082175 2.582879 2.794062 15 H 2.582770 1.082176 2.125035 3.754565 3.389201 16 H 1.082991 2.485924 3.004792 2.738098 2.775068 6 7 8 9 10 6 C 0.000000 7 H 2.131788 0.000000 8 H 3.422323 2.814312 0.000000 9 H 3.924669 4.559378 2.521938 0.000000 10 H 2.775060 3.766080 3.257140 2.282739 0.000000 11 H 2.167674 4.292205 4.840244 4.169790 3.101112 12 H 1.092419 2.490829 4.169916 4.840040 3.839645 13 H 3.466052 5.102396 4.559403 2.814228 1.805943 14 H 3.388925 4.534480 3.099740 1.808437 2.958693 15 H 2.794132 2.781918 1.808437 3.099740 3.759418 16 H 2.137189 1.805944 2.282799 3.257273 2.140561 11 12 13 14 15 11 H 0.000000 12 H 2.394706 0.000000 13 H 2.490833 4.292195 0.000000 14 H 3.161186 4.001213 2.782198 0.000000 15 H 4.001625 3.161207 4.534765 2.513123 0.000000 16 H 3.839653 3.101111 3.766097 3.759400 2.958625 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): 4.1261208 3.2926204 2.1771104 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 140.9422971842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.849753817621E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009462530 -0.003180926 0.003847329 2 6 0.011322408 0.000156292 -0.004194784 3 6 0.011322992 -0.000138937 -0.004195042 4 6 -0.009466145 0.003166758 0.003847673 5 6 -0.001357166 0.000322715 0.000265617 6 6 -0.001358173 -0.000325317 0.000265751 7 1 -0.001459971 -0.000299572 0.000588449 8 1 0.000753437 -0.000021089 -0.000295325 9 1 0.000753357 0.000022260 -0.000295329 10 1 -0.000363406 0.000371153 0.000081828 11 1 -0.000078413 -0.000103551 -0.000090791 12 1 -0.000078814 0.000103401 -0.000090671 13 1 -0.001460406 0.000297353 0.000588420 14 1 0.000647952 0.000015883 -0.000202485 15 1 0.000647770 -0.000014887 -0.000202376 16 1 -0.000362891 -0.000371537 0.000081738 ------------------------------------------------------------------- Cartesian Forces: Max 0.011322992 RMS 0.003330898 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320901 at pt 71 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87339 # 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 -0.545565 -1.482547 0.589164 2 6 0 1.697900 -0.663937 -0.332517 3 6 0 1.696859 0.666364 -0.332621 4 6 0 -0.547750 1.481753 0.589253 5 6 0 -1.244970 0.731494 -0.273042 6 6 0 -1.243859 -0.733262 -0.273109 7 1 0 -0.476796 -2.557641 0.517701 8 1 0 2.065767 -1.259802 0.491348 9 1 0 2.063804 1.262933 0.491147 10 1 0 -0.025575 1.077181 1.447119 11 1 0 -1.810582 1.194164 -1.085437 12 1 0 -1.808713 -1.196712 -1.085587 13 1 0 -0.480605 2.556956 0.517883 14 1 0 1.362964 1.257796 -1.175034 15 1 0 1.364949 -1.256021 -1.174846 16 1 0 -0.024061 -1.077265 1.447104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.559835 0.000000 3 C 3.239749 1.330301 0.000000 4 C 2.964300 3.239844 2.559879 0.000000 5 C 2.476800 3.257491 2.943153 1.338864 0.000000 6 C 1.338864 2.943176 3.257348 2.476797 1.464756 7 H 1.079659 3.006375 3.980205 4.040651 3.468973 8 H 2.622640 1.081266 2.127236 3.788955 3.938341 9 H 3.788941 2.127236 1.081266 2.622541 3.437208 10 H 2.749306 3.028030 2.510582 1.082719 2.136674 11 H 3.401373 4.040900 3.625942 2.117082 1.092688 12 H 2.117082 3.625921 4.040675 3.401366 2.167029 13 H 4.040654 3.980354 3.006501 1.079659 2.131227 14 H 3.776818 2.124870 1.082098 2.610305 2.809253 15 H 2.610193 1.082099 2.124870 3.777018 3.402226 16 H 1.082719 2.510586 3.028074 2.749315 2.778692 6 7 8 9 10 6 C 0.000000 7 H 2.131227 0.000000 8 H 3.437334 2.854769 0.000000 9 H 3.938212 4.588261 2.522736 0.000000 10 H 2.778687 3.778803 3.278521 2.305188 0.000000 11 H 2.167031 4.292444 4.851215 4.183445 3.100609 12 H 1.092688 2.489310 4.183575 4.851014 3.842496 13 H 3.468971 5.114599 4.588285 2.854686 1.805621 14 H 3.401956 4.561538 3.099848 1.807584 2.972599 15 H 2.809321 2.819744 1.807585 3.099848 3.775194 16 H 2.136674 1.805622 2.305249 3.278652 2.154447 11 12 13 14 15 11 H 0.000000 12 H 2.390877 0.000000 13 H 2.489312 4.292437 0.000000 14 H 3.175449 4.011502 2.820023 0.000000 15 H 4.011907 3.175471 4.561819 2.513817 0.000000 16 H 3.842500 3.100608 3.778816 3.775176 2.972528 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): 4.1050456 3.2380924 2.1507835 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 140.6054311732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.832032998204E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008351202 -0.002632694 0.003342548 2 6 0.010122621 0.000108185 -0.003694850 3 6 0.010123081 -0.000092701 -0.003695089 4 6 -0.008354181 0.002620109 0.003342779 5 6 -0.001365127 0.000234173 0.000285295 6 6 -0.001365899 -0.000236562 0.000285521 7 1 -0.001291969 -0.000236727 0.000505266 8 1 0.000721393 -0.000015297 -0.000274090 9 1 0.000721334 0.000016416 -0.000274100 10 1 -0.000365794 0.000330197 0.000102019 11 1 -0.000077247 -0.000088624 -0.000074826 12 1 -0.000077572 0.000088488 -0.000074718 13 1 -0.001292274 0.000234756 0.000505249 14 1 0.000609153 0.000011441 -0.000191522 15 1 0.000609005 -0.000010511 -0.000191429 16 1 -0.000365323 -0.000330649 0.000101948 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123081 RMS 0.002952626 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372860 at pt 71 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 = 3.13467 # 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 -0.560583 -1.487096 0.595167 2 6 0 1.716260 -0.663687 -0.339154 3 6 0 1.715220 0.666142 -0.339258 4 6 0 -0.562772 1.486280 0.595256 5 6 0 -1.247617 0.731863 -0.272513 6 6 0 -1.246507 -0.733636 -0.272580 7 1 0 -0.504192 -2.563217 0.528268 8 1 0 2.081542 -1.260107 0.485340 9 1 0 2.079578 1.263262 0.485139 10 1 0 -0.033628 1.084053 1.449624 11 1 0 -1.812351 1.192328 -1.087120 12 1 0 -1.810489 -1.194879 -1.087268 13 1 0 -0.508009 2.562491 0.528449 14 1 0 1.376168 1.258095 -1.179157 15 1 0 1.378149 -1.256300 -1.178968 16 1 0 -0.032104 -1.084148 1.449607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.595182 0.000000 3 C 3.269383 1.329830 0.000000 4 C 2.973377 3.269475 2.595225 0.000000 5 C 2.479651 3.276671 2.964317 1.338350 0.000000 6 C 1.338350 2.964341 3.276531 2.479649 1.465499 7 H 1.079672 3.048122 4.013372 4.050475 3.471525 8 H 2.654130 1.081175 2.127108 3.814069 3.952921 9 H 3.814056 2.127108 1.081175 2.654030 3.453498 10 H 2.760179 3.052283 2.536379 1.082463 2.136251 11 H 3.402400 4.056518 3.644163 2.116186 1.092948 12 H 2.116186 3.644145 4.056296 3.402396 2.166330 13 H 4.050478 4.013518 3.048245 1.079672 2.130671 14 H 3.799382 2.124739 1.082033 2.638200 2.825450 15 H 2.638087 1.082033 2.124739 3.799578 3.416007 16 H 1.082463 2.536382 3.052326 2.760186 2.782278 6 7 8 9 10 6 C 0.000000 7 H 2.130671 0.000000 8 H 3.453625 2.895852 0.000000 9 H 3.952794 4.617323 2.523369 0.000000 10 H 2.782276 3.791162 3.301344 2.329803 0.000000 11 H 2.166331 4.292421 4.863072 4.198111 3.100105 12 H 1.092948 2.487712 4.198244 4.862873 3.845333 13 H 3.471524 5.125709 4.617346 2.895769 1.805375 14 H 3.415743 4.588407 3.099911 1.806847 2.988027 15 H 2.825516 2.857603 1.806847 3.099911 3.792079 16 H 2.136250 1.805376 2.329865 3.301474 2.168202 11 12 13 14 15 11 H 0.000000 12 H 2.387208 0.000000 13 H 2.487713 4.292414 0.000000 14 H 3.190525 4.022475 2.857882 0.000000 15 H 4.022873 3.190547 4.588685 2.514396 0.000000 16 H 3.845336 3.100105 3.791173 3.792062 2.987952 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): 4.0854714 3.1838781 2.1246641 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 140.2701700722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.816332737962E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007320783 -0.002139425 0.002883014 2 6 0.009006949 0.000074318 -0.003232805 3 6 0.009007316 -0.000060564 -0.003233028 4 6 -0.007323175 0.002128336 0.002883163 5 6 -0.001371556 0.000170219 0.000297968 6 6 -0.001372148 -0.000172467 0.000298235 7 1 -0.001121356 -0.000181944 0.000426618 8 1 0.000679657 -0.000010697 -0.000250684 9 1 0.000679615 0.000011750 -0.000250697 10 1 -0.000360933 0.000284826 0.000115047 11 1 -0.000073626 -0.000074493 -0.000062732 12 1 -0.000073888 0.000074372 -0.000062638 13 1 -0.001121556 0.000180230 0.000426608 14 1 0.000563061 0.000008071 -0.000176569 15 1 0.000562942 -0.000007216 -0.000176490 16 1 -0.000360518 -0.000285316 0.000114990 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007316 RMS 0.002603260 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441323 at pt 71 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.39595 # 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 -0.575480 -1.491252 0.601041 2 6 0 1.734779 -0.663480 -0.345729 3 6 0 1.733740 0.665964 -0.345833 4 6 0 -0.577674 1.490413 0.601130 5 6 0 -1.250638 0.732157 -0.271898 6 6 0 -1.249529 -0.733934 -0.271964 7 1 0 -0.530958 -2.568206 0.538332 8 1 0 2.098306 -1.260337 0.479125 9 1 0 2.096341 1.263518 0.478924 10 1 0 -0.042613 1.090691 1.452686 11 1 0 -1.814249 1.190594 -1.088755 12 1 0 -1.812393 -1.193148 -1.088900 13 1 0 -0.534780 2.567438 0.538513 14 1 0 1.389933 1.258349 -1.183420 15 1 0 1.391912 -1.256532 -1.183229 16 1 0 -0.041080 -1.090798 1.452668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.630376 0.000000 3 C 3.298885 1.329444 0.000000 4 C 2.981666 3.298975 2.630416 0.000000 5 C 2.482219 3.296357 2.986027 1.337913 0.000000 6 C 1.337913 2.986051 3.296220 2.482218 1.466092 7 H 1.079696 3.089192 4.046042 4.059374 3.473731 8 H 2.686507 1.081098 2.126992 3.839581 3.968563 9 H 3.839570 2.126993 1.081098 2.686405 3.471072 10 H 2.770501 3.077423 2.563297 1.082227 2.135898 11 H 3.403271 4.072503 3.662703 2.115354 1.093196 12 H 2.115354 3.662688 4.072285 3.403268 2.165609 13 H 4.059376 4.046185 3.089313 1.079696 2.130135 14 H 3.821970 2.124634 1.081977 2.666449 2.842598 15 H 2.666335 1.081978 2.124634 3.822161 3.430521 16 H 1.082227 2.563300 3.077466 2.770506 2.785736 6 7 8 9 10 6 C 0.000000 7 H 2.130135 0.000000 8 H 3.471201 2.937185 0.000000 9 H 3.968437 4.646325 2.523855 0.000000 10 H 2.785736 3.802900 3.325460 2.356524 0.000000 11 H 2.165610 4.292181 4.875797 4.213745 3.099613 12 H 1.093196 2.486110 4.213880 4.875600 3.848078 13 H 3.473730 5.135645 4.646346 2.937101 1.805194 14 H 3.430263 4.614842 3.099939 1.806218 3.004888 15 H 2.842661 2.895114 1.806219 3.099939 3.809903 16 H 2.135898 1.805194 2.356587 3.325590 2.181489 11 12 13 14 15 11 H 0.000000 12 H 2.383742 0.000000 13 H 2.486110 4.292176 0.000000 14 H 3.206296 4.034063 2.895391 0.000000 15 H 4.034454 3.206319 4.615115 2.514882 0.000000 16 H 3.848079 3.099612 3.802908 3.809888 3.004810 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): 4.0674587 3.1299597 2.0987523 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 139.9370338083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000289 0.000000 0.000036 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=895192. 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) = 0.802511607624E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-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 -0.006373135 -0.001700414 0.002468922 2 6 0.007977748 0.000050435 -0.002809549 3 6 0.007978042 -0.000038270 -0.002809758 4 6 -0.006374990 0.001690723 0.002469013 5 6 -0.001374093 0.000123963 0.000302580 6 6 -0.001374547 -0.000126118 0.000302848 7 1 -0.000955449 -0.000135877 0.000354690 8 1 0.000631892 -0.000007160 -0.000226521 9 1 0.000631865 0.000008137 -0.000226537 10 1 -0.000350330 0.000237818 0.000122316 11 1 -0.000068901 -0.000061209 -0.000053241 12 1 -0.000069109 0.000061101 -0.000053162 13 1 -0.000955571 0.000134417 0.000354683 14 1 0.000513327 0.000005548 -0.000159311 15 1 0.000513232 -0.000004771 -0.000159243 16 1 -0.000349981 -0.000238322 0.000122271 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978042 RMS 0.002283460 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496674 at pt 71 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.65724 # 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 -0.590242 -1.494980 0.606782 2 6 0 1.753485 -0.663307 -0.352236 3 6 0 1.752447 0.665819 -0.352340 4 6 0 -0.592440 1.494119 0.606872 5 6 0 -1.254090 0.732391 -0.271196 6 6 0 -1.252982 -0.734173 -0.271261 7 1 0 -0.556794 -2.572577 0.547838 8 1 0 2.116009 -1.260501 0.472733 9 1 0 2.114043 1.263709 0.472531 10 1 0 -0.052534 1.096926 1.456280 11 1 0 -1.816277 1.188988 -1.090369 12 1 0 -1.814426 -1.191545 -1.090512 13 1 0 -0.560621 2.571770 0.548019 14 1 0 1.404183 1.258564 -1.187768 15 1 0 1.406159 -1.256727 -1.187575 16 1 0 -0.050992 -1.097047 1.456260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.665418 0.000000 3 C 3.328237 1.329127 0.000000 4 C 2.989099 3.328324 2.665457 0.000000 5 C 2.484495 3.316631 3.008368 1.337540 0.000000 6 C 1.337540 3.008392 3.316497 2.484495 1.466564 7 H 1.079727 3.129351 4.078005 4.067280 3.475608 8 H 2.719696 1.081035 2.126883 3.865439 3.985299 9 H 3.865430 2.126883 1.081035 2.719593 3.489949 10 H 2.780063 3.103362 2.591315 1.082014 2.135601 11 H 3.403993 4.088892 3.681600 2.114594 1.093426 12 H 2.114594 3.681587 4.088677 3.403990 2.164898 13 H 4.067282 4.078145 3.129469 1.079727 2.129632 14 H 3.844496 2.124550 1.081930 2.694944 2.860660 15 H 2.694828 1.081930 2.124550 3.844683 3.445759 16 H 1.082014 2.591318 3.103405 2.780066 2.788977 6 7 8 9 10 6 C 0.000000 7 H 2.129632 0.000000 8 H 3.490078 2.978433 0.000000 9 H 3.985175 4.675055 2.524210 0.000000 10 H 2.788977 3.813764 3.350732 2.385296 0.000000 11 H 2.164898 4.291782 4.889392 4.230326 3.099142 12 H 1.093426 2.484568 4.230462 4.889197 3.850650 13 H 3.475607 5.144349 4.675074 2.978347 1.805064 14 H 3.445506 4.640625 3.099943 1.805691 3.023101 15 H 2.860721 2.931946 1.805691 3.099943 3.828502 16 H 2.135601 1.805064 2.385359 3.350861 2.193973 11 12 13 14 15 11 H 0.000000 12 H 2.380533 0.000000 13 H 2.484568 4.291777 0.000000 14 H 3.222684 4.046225 2.932221 0.000000 15 H 4.046611 3.222707 4.640894 2.515291 0.000000 16 H 3.850651 3.099142 3.813771 3.828488 3.023020 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): 4.0510763 3.0763291 2.0730531 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 139.6065179483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000237 0.000000 0.000025 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=895192. 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) = 0.790416812424E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-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 -0.005508801 -0.001314984 0.002099298 2 6 0.007034695 0.000033630 -0.002424908 3 6 0.007034934 -0.000022915 -0.002425103 4 6 -0.005510178 0.001306584 0.002099352 5 6 -0.001369671 0.000090359 0.000298863 6 6 -0.001370025 -0.000092452 0.000299113 7 1 -0.000799921 -0.000098407 0.000290944 8 1 0.000580846 -0.000004522 -0.000202578 9 1 0.000580830 0.000005420 -0.000202595 10 1 -0.000334810 0.000191518 0.000124632 11 1 -0.000064134 -0.000048894 -0.000045328 12 1 -0.000064299 0.000048798 -0.000045262 13 1 -0.000799987 0.000097186 0.000290939 14 1 0.000462563 0.000003674 -0.000141011 15 1 0.000462487 -0.000002976 -0.000140954 16 1 -0.000334529 -0.000192018 0.000124597 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034934 RMS 0.001993149 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521135 at pt 71 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.91851 # 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 -0.604846 -1.498243 0.612386 2 6 0 1.772399 -0.663161 -0.358666 3 6 0 1.771362 0.665702 -0.358771 4 6 0 -0.607047 1.497359 0.612475 5 6 0 -1.258029 0.732574 -0.270410 6 6 0 -1.256922 -0.734363 -0.270475 7 1 0 -0.581447 -2.576315 0.556760 8 1 0 2.134605 -1.260608 0.466193 9 1 0 2.132639 1.263845 0.465991 10 1 0 -0.063371 1.102594 1.460367 11 1 0 -1.818458 1.187539 -1.091972 12 1 0 -1.816612 -1.190099 -1.092113 13 1 0 -0.585276 2.575471 0.556941 14 1 0 1.418850 1.258750 -1.192148 15 1 0 1.420824 -1.256890 -1.191953 16 1 0 -0.061820 -1.102732 1.460347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.700296 0.000000 3 C 3.357404 1.328864 0.000000 4 C 2.995603 3.357488 2.700333 0.000000 5 C 2.486468 3.337568 3.031416 1.337221 0.000000 6 C 1.337221 3.031441 3.337436 2.486468 1.466938 7 H 1.079760 3.168400 4.109085 4.074136 3.477172 8 H 2.753622 1.080984 2.126777 3.891585 4.003164 9 H 3.891578 2.126778 1.080985 2.753519 3.510151 10 H 2.788659 3.129988 2.620378 1.081824 2.135348 11 H 3.404573 4.105738 3.700906 2.113917 1.093635 12 H 2.113917 3.700893 4.105526 3.404571 2.164229 13 H 4.074137 4.109222 3.168515 1.079760 2.129171 14 H 3.866871 2.124483 1.081890 2.723574 2.879608 15 H 2.723458 1.081890 2.124483 3.867054 3.461713 16 H 1.081824 2.620380 3.130033 2.788662 2.791914 6 7 8 9 10 6 C 0.000000 7 H 2.129172 0.000000 8 H 3.510280 3.019309 0.000000 9 H 4.003041 4.703332 2.524454 0.000000 10 H 2.791915 3.823517 3.377012 2.416040 0.000000 11 H 2.164229 4.291283 4.903877 4.247851 3.098706 12 H 1.093635 2.483145 4.247988 4.903684 3.852980 13 H 3.477171 5.151787 4.703349 3.019221 1.804973 14 H 3.461464 4.665575 3.099929 1.805254 3.042565 15 H 2.879667 2.967822 1.805255 3.099929 3.847701 16 H 2.135347 1.804974 2.416103 3.377141 2.205327 11 12 13 14 15 11 H 0.000000 12 H 2.377640 0.000000 13 H 2.483144 4.291280 0.000000 14 H 3.239640 4.058951 2.968095 0.000000 15 H 4.059332 3.239663 4.665839 2.515640 0.000000 16 H 3.852980 3.098706 3.823522 3.847689 3.042482 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): 4.0363959 3.0229969 2.0475784 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 139.2791483119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.779889938565E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004727565 -0.000982739 0.001772393 2 6 0.006175961 0.000021871 -0.002078096 3 6 0.006176151 -0.000012472 -0.002078275 4 6 -0.004728525 0.000975516 0.001772418 5 6 -0.001355190 0.000065755 0.000287350 6 6 -0.001355469 -0.000067795 0.000287563 7 1 -0.000658887 -0.000068850 0.000236143 8 1 0.000528645 -0.000002613 -0.000179543 9 1 0.000528637 0.000003429 -0.000179561 10 1 -0.000314932 0.000147934 0.000122516 11 1 -0.000060109 -0.000037735 -0.000038218 12 1 -0.000060238 0.000037647 -0.000038164 13 1 -0.000658910 0.000067844 0.000236136 14 1 0.000412604 0.000002280 -0.000122599 15 1 0.000412543 -0.000001659 -0.000122551 16 1 -0.000314716 -0.000148413 0.000122487 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176151 RMS 0.001731756 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 = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002508517 at pt 71 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.17979 # 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 -0.619259 -1.501007 0.617841 2 6 0 1.791533 -0.663037 -0.365005 3 6 0 1.790496 0.665607 -0.365111 4 6 0 -0.621463 1.500102 0.617930 5 6 0 -1.262505 0.732718 -0.269548 6 6 0 -1.261400 -0.734513 -0.269612 7 1 0 -0.604723 -2.579414 0.565101 8 1 0 2.154053 -1.260667 0.459532 9 1 0 2.152087 1.263934 0.459329 10 1 0 -0.075064 1.107547 1.464887 11 1 0 -1.820842 1.186278 -1.093553 12 1 0 -1.819000 -1.188841 -1.093692 13 1 0 -0.608554 2.578534 0.565282 14 1 0 1.433870 1.258911 -1.196508 15 1 0 1.435842 -1.257029 -1.196312 16 1 0 -0.073506 -1.107702 1.464866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734977 0.000000 3 C 3.386345 1.328645 0.000000 4 C 3.001110 3.386427 2.735014 0.000000 5 C 2.488123 3.359226 3.055234 1.336948 0.000000 6 C 1.336948 3.055259 3.359096 2.488123 1.467232 7 H 1.079794 3.206188 4.139147 4.079893 3.478439 8 H 2.788205 1.080945 2.126674 3.917962 4.022190 9 H 3.917957 2.126675 1.080946 2.788102 3.531698 10 H 2.796103 3.157160 2.650381 1.081660 2.135129 11 H 3.405022 4.123106 3.720684 2.113332 1.093819 12 H 2.113332 3.720673 4.122897 3.405020 2.163630 13 H 4.079894 4.139280 3.206300 1.079794 2.128762 14 H 3.889004 2.124431 1.081856 2.752227 2.899409 15 H 2.752111 1.081856 2.124431 3.889183 3.478370 16 H 1.081660 2.650383 3.157206 2.796105 2.794470 6 7 8 9 10 6 C 0.000000 7 H 2.128763 0.000000 8 H 3.531828 3.059589 0.000000 9 H 4.022069 4.731016 2.524602 0.000000 10 H 2.794471 3.831949 3.404136 2.448634 0.000000 11 H 2.163630 4.290748 4.919289 4.266338 3.098315 12 H 1.093819 2.481886 4.266476 4.919097 3.855002 13 H 3.478439 5.157950 4.731030 3.059499 1.804911 14 H 3.478125 4.689549 3.099904 1.804898 3.063139 15 H 2.899466 3.002529 1.804899 3.099905 3.867303 16 H 2.135129 1.804911 2.448697 3.404267 2.215250 11 12 13 14 15 11 H 0.000000 12 H 2.375120 0.000000 13 H 2.481885 4.290745 0.000000 14 H 3.257150 4.072251 3.002800 0.000000 15 H 4.072627 3.257173 4.689809 2.515940 0.000000 16 H 3.855002 3.098315 3.831953 3.867293 3.063053 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): 4.0234828 2.9699989 2.0223459 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 138.9554927954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000116 0.000000 0.000005 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=895192. 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) = 0.770771789525E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004028481 -0.000703314 0.001485767 2 6 0.005398841 0.000013686 -0.001767928 3 6 0.005398995 -0.000005477 -0.001768093 4 6 -0.004029091 0.000697151 0.001485777 5 6 -0.001328163 0.000047581 0.000269391 6 6 -0.001328393 -0.000049566 0.000269569 7 1 -0.000534953 -0.000046180 0.000190365 8 1 0.000476961 -0.000001265 -0.000157913 9 1 0.000476959 0.000002001 -0.000157931 10 1 -0.000291282 0.000108725 0.000116457 11 1 -0.000057285 -0.000027924 -0.000031428 12 1 -0.000057384 0.000027842 -0.000031385 13 1 -0.000534951 0.000045365 0.000190358 14 1 0.000364702 0.000001233 -0.000104742 15 1 0.000364653 -0.000000686 -0.000104700 16 1 -0.000291127 -0.000109174 0.000116436 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398995 RMS 0.001498315 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463985 at pt 71 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.44105 # 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 -0.633448 -1.503250 0.623134 2 6 0 1.810889 -0.662931 -0.371234 3 6 0 1.809852 0.665531 -0.371340 4 6 0 -0.635654 1.502323 0.623224 5 6 0 -1.267560 0.732830 -0.268619 6 6 0 -1.266455 -0.734633 -0.268683 7 1 0 -0.626501 -2.581883 0.572896 8 1 0 2.174314 -1.260687 0.452775 9 1 0 2.172348 1.263986 0.452571 10 1 0 -0.087505 1.111663 1.469748 11 1 0 -1.823509 1.185228 -1.095080 12 1 0 -1.821671 -1.187795 -1.095218 13 1 0 -0.630332 2.580969 0.573077 14 1 0 1.449176 1.259052 -1.200796 15 1 0 1.451146 -1.257147 -1.200598 16 1 0 -0.085941 -1.111838 1.469726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.769420 0.000000 3 C 3.415012 1.328462 0.000000 4 C 3.005573 3.415090 2.769455 0.000000 5 C 2.489453 3.381645 3.079861 1.336715 0.000000 6 C 1.336715 3.079887 3.381518 2.489453 1.467463 7 H 1.079825 3.242626 4.168104 4.084526 3.479429 8 H 2.823365 1.080917 2.126573 3.944515 4.042402 9 H 3.944512 2.126574 1.080917 2.823261 3.554603 10 H 2.802245 3.184698 2.681157 1.081520 2.134939 11 H 3.405351 4.141073 3.741015 2.112846 1.093975 12 H 2.112846 3.741006 4.140866 3.405350 2.163124 13 H 4.084527 4.168234 3.242735 1.079825 2.128410 14 H 3.910801 2.124389 1.081828 2.780782 2.920020 15 H 2.780665 1.081828 2.124389 3.910976 3.495705 16 H 1.081520 2.681159 3.184745 2.802247 2.796581 6 7 8 9 10 6 C 0.000000 7 H 2.128411 0.000000 8 H 3.554733 3.099121 0.000000 9 H 4.042282 4.758018 2.524674 0.000000 10 H 2.796582 3.838899 3.431925 2.482899 0.000000 11 H 2.163124 4.290233 4.935681 4.285825 3.097977 12 H 1.093975 2.480830 4.285964 4.935490 3.856668 13 H 3.479429 5.162854 4.758029 3.099029 1.804866 14 H 3.495464 4.712452 3.099873 1.804612 3.084626 15 H 2.920076 3.035922 1.804613 3.099873 3.887088 16 H 2.134938 1.804866 2.482962 3.432056 2.223502 11 12 13 14 15 11 H 0.000000 12 H 2.373023 0.000000 13 H 2.480829 4.290231 0.000000 14 H 3.275224 4.086153 3.036190 0.000000 15 H 4.086526 3.275247 4.712708 2.516200 0.000000 16 H 3.856667 3.097977 3.838902 3.887081 3.084539 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): 4.0123810 2.9173969 1.9973753 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 138.6361303231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000053 0.000000 -0.000002 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=895192. 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) = 0.762906671494E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-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 -0.003409692 -0.000475873 0.001236381 2 6 0.004700065 0.000008008 -0.001492923 3 6 0.004700188 -0.000000867 -0.001493073 4 6 -0.003410019 0.000470651 0.001236378 5 6 -0.001287255 0.000034053 0.000247067 6 6 -0.001287443 -0.000035969 0.000247208 7 1 -0.000429256 -0.000029249 0.000153030 8 1 0.000427116 -0.000000326 -0.000138039 9 1 0.000427118 0.000000985 -0.000138056 10 1 -0.000264643 0.000075149 0.000107101 11 1 -0.000055797 -0.000019626 -0.000024759 12 1 -0.000055871 0.000019547 -0.000024727 13 1 -0.000429235 0.000028596 0.000153023 14 1 0.000319651 0.000000429 -0.000087866 15 1 0.000319613 0.000000051 -0.000087831 16 1 -0.000264541 -0.000075559 0.000107086 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700188 RMS 0.001291490 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400984 at pt 71 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.70232 # 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 -0.647377 -1.504964 0.628248 2 6 0 1.830458 -0.662839 -0.377331 3 6 0 1.829422 0.665469 -0.377438 4 6 0 -0.649584 1.504015 0.628337 5 6 0 -1.273218 0.732916 -0.267633 6 6 0 -1.272115 -0.734727 -0.267696 7 1 0 -0.646742 -2.583747 0.580196 8 1 0 2.195354 -1.260676 0.445944 9 1 0 2.193388 1.264007 0.445739 10 1 0 -0.100537 1.114870 1.474829 11 1 0 -1.826563 1.184403 -1.096502 12 1 0 -1.824729 -1.186975 -1.096637 13 1 0 -0.650573 2.582802 0.580377 14 1 0 1.464694 1.259177 -1.204956 15 1 0 1.466662 -1.257249 -1.204756 16 1 0 -0.098969 -1.115065 1.474807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.803574 0.000000 3 C 3.443358 1.328309 0.000000 4 C 3.008980 3.443434 2.803607 0.000000 5 C 2.490459 3.404845 3.105315 1.336517 0.000000 6 C 1.336517 3.105341 3.404720 2.490459 1.467643 7 H 1.079853 3.277692 4.195933 4.088047 3.480163 8 H 2.859027 1.080898 2.126476 3.971204 4.063816 9 H 3.971203 2.126476 1.080898 2.858922 3.578871 10 H 2.807002 3.212396 2.712489 1.081404 2.134770 11 H 3.405574 4.159725 3.761990 2.112463 1.094100 12 H 2.112464 3.761982 4.159520 3.405573 2.162728 13 H 4.088047 4.196059 3.277797 1.079853 2.128118 14 H 3.932170 2.124357 1.081805 2.809107 2.941376 15 H 2.808991 1.081805 2.124357 3.932342 3.513674 16 H 1.081404 2.712492 3.212445 2.807003 2.798212 6 7 8 9 10 6 C 0.000000 7 H 2.128118 0.000000 8 H 3.579000 3.137842 0.000000 9 H 4.063697 4.784310 2.524684 0.000000 10 H 2.798213 3.844278 3.460194 2.518603 0.000000 11 H 2.162728 4.289784 4.953117 4.306373 3.097699 12 H 1.094100 2.479999 4.306513 4.952928 3.857948 13 H 3.480163 5.166550 4.784318 3.137748 1.804830 14 H 3.513436 4.734237 3.099838 1.804387 3.106771 15 H 2.941430 3.067919 1.804387 3.099838 3.906819 16 H 2.134770 1.804830 2.518667 3.460327 2.229935 11 12 13 14 15 11 H 0.000000 12 H 2.371379 0.000000 13 H 2.479998 4.289782 0.000000 14 H 3.293893 4.100695 3.068184 0.000000 15 H 4.101063 3.293916 4.734488 2.516427 0.000000 16 H 3.857948 3.097699 3.844280 3.906814 3.106682 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): 4.0030971 2.8652761 1.9726835 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 138.3215838163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.756146132449E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002868148 -0.000298519 0.001020708 2 6 0.004075853 0.000004048 -0.001251277 3 6 0.004075955 0.000002141 -0.001251414 4 6 -0.002868257 0.000294126 0.001020696 5 6 -0.001232567 0.000023929 0.000222861 6 6 -0.001232723 -0.000025763 0.000222968 7 1 -0.000341562 -0.000016966 0.000123026 8 1 0.000380121 0.000000333 -0.000120161 9 1 0.000380126 0.000000253 -0.000120178 10 1 -0.000236021 0.000047965 0.000095306 11 1 -0.000055487 -0.000012932 -0.000018249 12 1 -0.000055542 0.000012855 -0.000018225 13 1 -0.000341533 0.000016446 0.000123021 14 1 0.000277888 -0.000000220 -0.000072206 15 1 0.000277858 0.000000636 -0.000072176 16 1 -0.000235961 -0.000048332 0.000095297 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075955 RMS 0.001109597 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002335239 at pt 71 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.96359 # 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 -0.661014 -1.506169 0.633157 2 6 0 1.850226 -0.662759 -0.383272 3 6 0 1.849191 0.665419 -0.383380 4 6 0 -0.663220 1.505199 0.633247 5 6 0 -1.279494 0.732981 -0.266594 6 6 0 -1.278391 -0.734801 -0.266656 7 1 0 -0.665488 -2.585050 0.587054 8 1 0 2.217154 -1.260641 0.439052 9 1 0 2.215188 1.264006 0.438846 10 1 0 -0.113962 1.117155 1.479988 11 1 0 -1.830128 1.183805 -1.097750 12 1 0 -1.828296 -1.186382 -1.097884 13 1 0 -0.669318 2.584077 0.587234 14 1 0 1.480336 1.259288 -1.208927 15 1 0 1.482303 -1.257336 -1.208725 16 1 0 -0.112391 -1.117371 1.479966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.837392 0.000000 3 C 3.471349 1.328179 0.000000 4 C 3.011369 3.471422 2.837423 0.000000 5 C 2.491157 3.428826 3.131592 1.336348 0.000000 6 C 1.336348 3.131618 3.428703 2.491157 1.467782 7 H 1.079876 3.311427 4.222665 4.090511 3.480668 8 H 2.895135 1.080887 2.126382 3.998017 4.086442 9 H 3.998019 2.126382 1.080887 2.895030 3.604502 10 H 2.810377 3.240042 2.744117 1.081311 2.134620 11 H 3.405705 4.179149 3.783706 2.112183 1.094194 12 H 2.112183 3.783699 4.178946 3.405705 2.162448 13 H 4.090512 4.222787 3.311529 1.079876 2.127884 14 H 3.953025 2.124333 1.081786 2.837060 2.963385 15 H 2.836944 1.081786 2.124333 3.953193 3.532208 16 H 1.081311 2.744120 3.240093 2.810377 2.799357 6 7 8 9 10 6 C 0.000000 7 H 2.127885 0.000000 8 H 3.604631 3.175781 0.000000 9 H 4.086325 4.809937 2.524648 0.000000 10 H 2.799358 3.848096 3.488777 2.555481 0.000000 11 H 2.162448 4.289431 4.971676 4.328064 3.097483 12 H 1.094194 2.479398 4.328204 4.971489 3.858840 13 H 3.480668 5.169129 4.809941 3.175686 1.804797 14 H 3.531974 4.754897 3.099803 1.804213 3.129258 15 H 2.963438 3.098492 1.804213 3.099803 3.926252 16 H 2.134620 1.804796 2.555545 3.488912 2.234527 11 12 13 14 15 11 H 0.000000 12 H 2.370187 0.000000 13 H 2.479397 4.289430 0.000000 14 H 3.313191 4.115906 3.098753 0.000000 15 H 4.116271 3.313214 4.755144 2.516625 0.000000 16 H 3.858840 3.097483 3.848098 3.926249 3.129169 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): 3.9955853 2.8137379 1.9482770 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 138.0122360922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.750351944509E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002399417 -0.000167798 0.000834969 2 6 0.003521908 0.000001221 -0.001040851 3 6 0.003521988 0.000004124 -0.001040973 4 6 -0.002399374 0.000164120 0.000834952 5 6 -0.001165675 0.000016340 0.000199212 6 6 -0.001165804 -0.000018072 0.000199290 7 1 -0.000270529 -0.000008400 0.000098951 8 1 0.000336692 0.000000827 -0.000104428 9 1 0.000336698 -0.000000309 -0.000104444 10 1 -0.000206570 0.000027370 0.000082083 11 1 -0.000055993 -0.000007831 -0.000012084 12 1 -0.000056030 0.000007753 -0.000012068 13 1 -0.000270494 0.000007989 0.000098945 14 1 0.000239583 -0.000000784 -0.000057828 15 1 0.000239559 0.000001142 -0.000057803 16 1 -0.000206543 -0.000027692 0.000082078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521988 RMS 0.000950656 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002280210 at pt 71 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.22485 # 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 -0.674331 -1.506912 0.637832 2 6 0 1.870176 -0.662689 -0.389031 3 6 0 1.869141 0.665379 -0.389139 4 6 0 -0.676537 1.505922 0.637922 5 6 0 -1.286384 0.733029 -0.265499 6 6 0 -1.285282 -0.734860 -0.265562 7 1 0 -0.682844 -2.585862 0.593503 8 1 0 2.239715 -1.260589 0.432104 9 1 0 2.237750 1.263988 0.431898 10 1 0 -0.127557 1.118580 1.485072 11 1 0 -1.834334 1.183418 -1.098750 12 1 0 -1.832504 -1.186000 -1.098883 13 1 0 -0.686672 2.584862 0.593683 14 1 0 1.495996 1.259386 -1.212637 15 1 0 1.497961 -1.257411 -1.212434 16 1 0 -0.125985 -1.118817 1.485049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.870832 0.000000 3 C 3.498967 1.328068 0.000000 4 C 3.012835 3.499036 2.870862 0.000000 5 C 2.491577 3.453573 3.158672 1.336206 0.000000 6 C 1.336206 3.158698 3.453451 2.491577 1.467890 7 H 1.079894 3.343932 4.248386 4.092030 3.480975 8 H 2.931666 1.080882 2.126292 4.024981 4.110297 9 H 4.024986 2.126293 1.080882 2.931560 3.631501 10 H 2.812469 3.267434 2.775764 1.081239 2.134486 11 H 3.405759 4.199429 3.806263 2.111997 1.094260 12 H 2.111997 3.806256 4.199228 3.405759 2.162279 13 H 4.092030 4.248504 3.344030 1.079894 2.127706 14 H 3.973281 2.124314 1.081772 2.864481 2.985927 15 H 2.864365 1.081772 2.124314 3.973446 3.551214 16 H 1.081239 2.775769 3.267487 2.812470 2.800050 6 7 8 9 10 6 C 0.000000 7 H 2.127706 0.000000 8 H 3.631630 3.213059 0.000000 9 H 4.110182 4.835011 2.524578 0.000000 10 H 2.800051 3.850471 3.517551 2.593260 0.000000 11 H 2.162279 4.289186 4.991449 4.351004 3.097326 12 H 1.094260 2.479013 4.351144 4.991262 3.859373 13 H 3.480975 5.170725 4.835012 3.212962 1.804762 14 H 3.550983 4.774455 3.099769 1.804083 3.151728 15 H 2.985979 3.127635 1.804083 3.099769 3.945147 16 H 2.134486 1.804762 2.593325 3.517688 2.237397 11 12 13 14 15 11 H 0.000000 12 H 2.369418 0.000000 13 H 2.479012 4.289185 0.000000 14 H 3.333143 4.131800 3.127894 0.000000 15 H 4.132162 3.333165 4.774698 2.516798 0.000000 16 H 3.859372 3.097326 3.850473 3.945147 3.151639 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): 3.9897397 2.7628902 1.9241479 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 137.7082610893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= 0.000126 0.000000 -0.000009 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=895192. 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) = 0.745398077211E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001997737 -0.000078423 0.000675460 2 6 0.003033389 -0.000000908 -0.000859178 3 6 0.003033452 0.000005508 -0.000859286 4 6 -0.001997597 0.000075361 0.000675440 5 6 -0.001089328 0.000010659 0.000177997 6 6 -0.001089431 -0.000012278 0.000178051 7 1 -0.000214055 -0.000002792 0.000079387 8 1 0.000297260 0.000001259 -0.000090919 9 1 0.000297268 -0.000000802 -0.000090934 10 1 -0.000177449 0.000013000 0.000068448 11 1 -0.000056864 -0.000004207 -0.000006495 12 1 -0.000056888 0.000004127 -0.000006485 13 1 -0.000214021 0.000002466 0.000079382 14 1 0.000204732 -0.000001328 -0.000044668 15 1 0.000204713 0.000001635 -0.000044647 16 1 -0.000177446 -0.000013276 0.000068447 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033452 RMS 0.000812497 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 = 0.000000228 at pt 45 Maximum DWI gradient std dev = 0.002248599 at pt 71 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.48612 # 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 -0.687309 -1.507269 0.642235 2 6 0 1.890290 -0.662627 -0.394581 3 6 0 1.889256 0.665347 -0.394690 4 6 0 -0.689514 1.506260 0.642324 5 6 0 -1.293880 0.733065 -0.264338 6 6 0 -1.292778 -0.734907 -0.264400 7 1 0 -0.698957 -2.586270 0.599549 8 1 0 2.263074 -1.260525 0.425089 9 1 0 2.261109 1.263960 0.424882 10 1 0 -0.141093 1.119271 1.489927 11 1 0 -1.839312 1.183210 -1.099424 12 1 0 -1.837483 -1.185799 -1.099556 13 1 0 -0.702783 2.585245 0.599728 14 1 0 1.511542 1.259473 -1.216005 15 1 0 1.513506 -1.257475 -1.215800 16 1 0 -0.139521 -1.119529 1.489905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.903864 0.000000 3 C 3.526210 1.327974 0.000000 4 C 3.013530 3.526277 2.903891 0.000000 5 C 2.491767 3.479060 3.186523 1.336085 0.000000 6 C 1.336085 3.186549 3.478940 2.491767 1.467972 7 H 1.079907 3.375337 4.273215 4.092764 3.481123 8 H 2.968635 1.080884 2.126208 4.052168 4.135412 9 H 4.052175 2.126209 1.080884 2.968529 3.659893 10 H 2.813476 3.294396 2.807159 1.081184 2.134367 11 H 3.405754 4.220645 3.829758 2.111890 1.094301 12 H 2.111890 3.829751 4.220446 3.405754 2.162206 13 H 4.092764 4.273330 3.375432 1.079907 2.127575 14 H 3.992851 2.124301 1.081763 2.891183 3.008848 15 H 2.891068 1.081763 2.124301 3.993012 3.570566 16 H 1.081184 2.807166 3.294452 2.813477 2.800360 6 7 8 9 10 6 C 0.000000 7 H 2.127575 0.000000 8 H 3.660021 3.249871 0.000000 9 H 4.135298 4.859709 2.524486 0.000000 10 H 2.800360 3.851625 3.546452 2.631697 0.000000 11 H 2.162206 4.289043 5.012539 4.375325 3.097221 12 H 1.094301 2.478814 4.375465 5.012353 3.859600 13 H 3.481123 5.171516 4.859707 3.249772 1.804725 14 H 3.570338 4.792941 3.099739 1.803990 3.173788 15 H 3.008898 3.155341 1.803990 3.099739 3.963278 16 H 2.134367 1.804725 2.631762 3.546592 2.238800 11 12 13 14 15 11 H 0.000000 12 H 2.369009 0.000000 13 H 2.478813 4.289042 0.000000 14 H 3.353748 4.148359 3.155597 0.000000 15 H 4.148719 3.353771 4.793180 2.516949 0.000000 16 H 3.859600 3.097221 3.851627 3.963282 3.173699 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): 3.9853989 2.7128385 1.9002731 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 137.4096055133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.741171529680E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001656338 -0.000023412 0.000538874 2 6 0.002605056 -0.000002674 -0.000703538 3 6 0.002605104 0.000006622 -0.000703634 4 6 -0.001656144 0.000020873 0.000538851 5 6 -0.001006955 0.000006388 0.000160162 6 6 -0.001007033 -0.000007884 0.000160193 7 1 -0.000169702 0.000000496 0.000063160 8 1 0.000261975 0.000001725 -0.000079672 9 1 0.000261983 -0.000001323 -0.000079685 10 1 -0.000149654 0.000004004 0.000055260 11 1 -0.000057684 -0.000001847 -0.000001657 12 1 -0.000057699 0.000001765 -0.000001651 13 1 -0.000169669 -0.000000755 0.000063156 14 1 0.000173220 -0.000001929 -0.000032551 15 1 0.000173204 0.000002189 -0.000032532 16 1 -0.000149665 -0.000004237 0.000055262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605104 RMS 0.000692907 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002262302 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.74739 # OF POINTS ALONG THE PATH = 22 # 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 -0.699932 -1.507337 0.646320 2 6 0 1.910549 -0.662571 -0.399895 3 6 0 1.909515 0.665322 -0.400005 4 6 0 -0.702135 1.506308 0.646409 5 6 0 -1.301965 0.733091 -0.263091 6 6 0 -1.300864 -0.734944 -0.263152 7 1 0 -0.713993 -2.586378 0.605155 8 1 0 2.287305 -1.260454 0.417977 9 1 0 2.285340 1.263926 0.417768 10 1 0 -0.154344 1.119405 1.494408 11 1 0 -1.845186 1.183139 -1.099697 12 1 0 -1.843358 -1.185736 -1.099829 13 1 0 -0.717816 2.585330 0.605334 14 1 0 1.526809 1.259549 -1.218926 15 1 0 1.528772 -1.257528 -1.218720 16 1 0 -0.152774 -1.119684 1.494385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.936461 0.000000 3 C 3.553091 1.327894 0.000000 4 C 3.013646 3.553154 2.936487 0.000000 5 C 2.491784 3.505258 3.215112 1.335983 0.000000 6 C 1.335983 3.215138 3.505140 2.491784 1.468035 7 H 1.079917 3.405786 4.297289 4.092911 3.481154 8 H 3.006106 1.080890 2.126131 4.079694 4.161842 9 H 4.079704 2.126131 1.080890 3.005999 3.689731 10 H 2.813662 3.320784 2.838046 1.081143 2.134262 11 H 3.405707 4.242866 3.854281 2.111845 1.094323 12 H 2.111845 3.854274 4.242668 3.405707 2.162206 13 H 4.092911 4.297400 3.405878 1.079917 2.127482 14 H 4.011630 2.124291 1.081758 2.916943 3.031954 15 H 2.916830 1.081758 2.124291 4.011787 3.590106 16 H 1.081143 2.838055 3.320843 2.813663 2.800382 6 7 8 9 10 6 C 0.000000 7 H 2.127483 0.000000 8 H 3.689858 3.286472 0.000000 9 H 4.161730 4.884255 2.524381 0.000000 10 H 2.800382 3.851857 3.575483 2.670599 0.000000 11 H 2.162206 4.288983 5.035073 4.401190 3.097158 12 H 1.094323 2.478757 4.401329 5.034888 3.859600 13 H 3.481154 5.171709 4.884250 3.286371 1.804684 14 H 3.589881 4.810366 3.099713 1.803928 3.195012 15 H 3.032003 3.181564 1.803928 3.099713 3.980421 16 H 2.134262 1.804684 2.670666 3.575626 2.239090 11 12 13 14 15 11 H 0.000000 12 H 2.368876 0.000000 13 H 2.478756 4.288982 0.000000 14 H 3.374968 4.165529 3.181818 0.000000 15 H 4.165887 3.374989 4.810601 2.517078 0.000000 16 H 3.859600 3.097158 3.851858 3.980428 3.194923 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): 3.9823665 2.6636803 1.8766185 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 137.1160491214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.737572109570E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001367916 0.000005362 0.000422437 2 6 0.002231393 -0.000004361 -0.000571080 3 6 0.002231428 0.000007740 -0.000571164 4 6 -0.001367708 -0.000007459 0.000422413 5 6 -0.000922122 0.000003171 0.000145688 6 6 -0.000922182 -0.000004541 0.000145703 7 1 -0.000135042 0.000002052 0.000049468 8 1 0.000230773 0.000002338 -0.000070726 9 1 0.000230781 -0.000001984 -0.000070737 10 1 -0.000123927 -0.000000795 0.000043117 11 1 -0.000058156 -0.000000480 0.000002345 12 1 -0.000058162 0.000000398 0.000002346 13 1 -0.000135013 -0.000002258 0.000049467 14 1 0.000144908 -0.000002676 -0.000021207 15 1 0.000144895 0.000002894 -0.000021191 16 1 -0.000123948 0.000000601 0.000043121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231428 RMS 0.000589754 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394963 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.00866 # 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 -0.712182 -1.507217 0.650039 2 6 0 1.930935 -0.662521 -0.404944 3 6 0 1.929901 0.665303 -0.405054 4 6 0 -0.714383 1.506169 0.650128 5 6 0 -1.310626 0.733109 -0.261733 6 6 0 -1.309525 -0.734975 -0.261794 7 1 0 -0.728104 -2.586292 0.610262 8 1 0 2.312532 -1.260379 0.410714 9 1 0 2.310568 1.263890 0.410504 10 1 0 -0.167099 1.119181 1.498377 11 1 0 -1.852074 1.183158 -1.099499 12 1 0 -1.850247 -1.185765 -1.099631 13 1 0 -0.731925 2.585222 0.610441 14 1 0 1.541589 1.259614 -1.221272 15 1 0 1.543551 -1.257571 -1.221064 16 1 0 -0.165532 -1.119480 1.498355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.968597 0.000000 3 C 3.579619 1.327824 0.000000 4 C 3.013388 3.579679 2.968620 0.000000 5 C 2.491691 3.532139 3.244404 1.335896 0.000000 6 C 1.335896 3.244430 3.532023 2.491691 1.468084 7 H 1.079925 3.435408 4.320732 4.092678 3.481110 8 H 3.044191 1.080901 2.126060 4.107715 4.189684 9 H 4.107728 2.126061 1.080901 3.044084 3.721112 10 H 2.813319 3.346466 2.868182 1.081114 2.134172 11 H 3.405636 4.266157 3.879918 2.111840 1.094332 12 H 2.111840 3.879911 4.265959 3.405636 2.162254 13 H 4.092679 4.320840 3.435497 1.079925 2.127418 14 H 4.029472 2.124284 1.081759 2.941486 3.055005 15 H 2.941374 1.081759 2.124284 4.029626 3.609633 16 H 1.081114 2.868193 3.346529 2.813319 2.800221 6 7 8 9 10 6 C 0.000000 7 H 2.127418 0.000000 8 H 3.721239 3.323151 0.000000 9 H 4.189573 4.908903 2.524269 0.000000 10 H 2.800221 3.851494 3.604703 2.709842 0.000000 11 H 2.162254 4.288979 5.059205 4.428794 3.097126 12 H 1.094332 2.478793 4.428932 5.059021 3.859457 13 H 3.481110 5.171515 4.908895 3.323049 1.804642 14 H 3.609410 4.826698 3.099692 1.803895 3.214938 15 H 3.055053 3.206192 1.803895 3.099692 3.996327 16 H 2.134172 1.804642 2.709910 3.604850 2.238662 11 12 13 14 15 11 H 0.000000 12 H 2.368923 0.000000 13 H 2.478793 4.288978 0.000000 14 H 3.396708 4.183208 3.206443 0.000000 15 H 4.183564 3.396729 4.826931 2.517186 0.000000 16 H 3.859457 3.097126 3.851495 3.996339 3.214851 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): 3.9804428 2.6155046 1.8531503 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 136.8273402900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.734511457783E-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=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001125233 0.000016260 0.000323887 2 6 0.001906898 -0.000006252 -0.000458961 3 6 0.001906919 0.000009137 -0.000459033 4 6 -0.001125028 -0.000017985 0.000323861 5 6 -0.000838075 0.000000760 0.000133845 6 6 -0.000838110 -0.000002004 0.000133843 7 1 -0.000107905 0.000002436 0.000037867 8 1 0.000203388 0.000003241 -0.000064181 9 1 0.000203397 -0.000002931 -0.000064191 10 1 -0.000100728 -0.000002689 0.000032318 11 1 -0.000058116 0.000000184 0.000005532 12 1 -0.000058115 -0.000000266 0.000005529 13 1 -0.000107880 -0.000002601 0.000037867 14 1 0.000119675 -0.000003700 -0.000010261 15 1 0.000119663 0.000003880 -0.000010248 16 1 -0.000100753 0.000002531 0.000032325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906919 RMS 0.000501086 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 = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002830294 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.26993 # 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 -0.724037 -1.507004 0.653340 2 6 0 1.951424 -0.662475 -0.409693 3 6 0 1.950391 0.665288 -0.409804 4 6 0 -0.726237 1.505938 0.653428 5 6 0 -1.319852 0.733120 -0.260242 6 6 0 -1.318752 -0.735000 -0.260303 7 1 0 -0.741418 -2.586107 0.614797 8 1 0 2.338933 -1.260303 0.403216 9 1 0 2.336969 1.263854 0.403004 10 1 0 -0.179154 1.118781 1.501704 11 1 0 -1.860090 1.183223 -1.098764 12 1 0 -1.858262 -1.185841 -1.098897 13 1 0 -0.745236 2.585017 0.614976 14 1 0 1.555616 1.259667 -1.222876 15 1 0 1.557576 -1.257604 -1.222666 16 1 0 -0.177590 -1.119099 1.501684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.000226 0.000000 3 C 3.605786 1.327764 0.000000 4 C 3.012943 3.605843 3.000248 0.000000 5 C 2.491542 3.559673 3.274364 1.335821 0.000000 6 C 1.335821 3.274389 3.559558 2.491543 1.468121 7 H 1.079931 3.464294 4.343640 4.092255 3.481027 8 H 3.083052 1.080917 2.125998 4.136418 4.219078 9 H 4.136434 2.125998 1.080917 3.082944 3.754187 10 H 2.812716 3.371302 2.897323 1.081093 2.134099 11 H 3.405554 4.290577 3.906748 2.111858 1.094334 12 H 2.111858 3.906740 4.290380 3.405554 2.162323 13 H 4.092256 4.343745 3.464381 1.079931 2.127372 14 H 4.046168 2.124279 1.081767 2.964459 3.077700 15 H 2.964348 1.081767 2.124279 4.046319 3.628890 16 H 1.081093 2.897337 3.371368 2.812716 2.799975 6 7 8 9 10 6 C 0.000000 7 H 2.127372 0.000000 8 H 3.754312 3.360221 0.000000 9 H 4.218968 4.933916 2.524158 0.000000 10 H 2.799975 3.850837 3.634210 2.749375 0.000000 11 H 2.162323 4.289005 5.085130 4.458375 3.097116 12 H 1.094334 2.478877 4.458512 5.084946 3.859251 13 H 3.481027 5.171125 4.933905 3.360117 1.804600 14 H 3.628669 4.841837 3.099679 1.803889 3.233050 15 H 3.077746 3.229019 1.803889 3.099679 4.010690 16 H 2.134099 1.804600 2.749447 3.634360 2.237881 11 12 13 14 15 11 H 0.000000 12 H 2.369064 0.000000 13 H 2.478877 4.289004 0.000000 14 H 3.418815 4.201243 3.229268 0.000000 15 H 4.201598 3.418833 4.842066 2.517272 0.000000 16 H 3.859251 3.097116 3.850837 4.010705 3.232965 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): 3.9794633 2.5683959 1.8298472 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 136.5433794958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.731911718631E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000921542 0.000016842 0.000241246 2 6 0.001626288 -0.000008700 -0.000364462 3 6 0.001626299 0.000011158 -0.000364525 4 6 -0.000921356 -0.000018254 0.000241220 5 6 -0.000757420 -0.000000987 0.000123646 6 6 -0.000757440 -0.000000137 0.000123633 7 1 -0.000086499 0.000002156 0.000028143 8 1 0.000179391 0.000004646 -0.000060271 9 1 0.000179402 -0.000004374 -0.000060280 10 1 -0.000080265 -0.000002876 0.000022917 11 1 -0.000057512 0.000000410 0.000008017 12 1 -0.000057505 -0.000000492 0.000008011 13 1 -0.000086478 -0.000002289 0.000028143 14 1 0.000097471 -0.000005197 0.000000812 15 1 0.000097458 0.000005344 0.000000823 16 1 -0.000080292 0.000002749 0.000022926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626299 RMS 0.000425163 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003980619 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.53118 # 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 -0.735462 -1.506768 0.656168 2 6 0 1.971983 -0.662434 -0.414101 3 6 0 1.970950 0.665278 -0.414213 4 6 0 -0.737658 1.505685 0.656256 5 6 0 -1.329639 0.733128 -0.258601 6 6 0 -1.328538 -0.735022 -0.258663 7 1 0 -0.754016 -2.585896 0.618694 8 1 0 2.366745 -1.260228 0.395362 9 1 0 2.364781 1.263823 0.395149 10 1 0 -0.190309 1.118346 1.504259 11 1 0 -1.869342 1.183300 -1.097429 12 1 0 -1.867513 -1.185932 -1.097564 13 1 0 -0.757831 2.584786 0.618874 14 1 0 1.568549 1.259709 -1.223520 15 1 0 1.570509 -1.257627 -1.223308 16 1 0 -0.188750 -1.118682 1.504240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.031276 0.000000 3 C 3.631551 1.327712 0.000000 4 C 3.012454 3.631605 3.031295 0.000000 5 C 2.491382 3.587823 3.304952 1.335757 0.000000 6 C 1.335757 3.304977 3.587710 2.491382 1.468150 7 H 1.079937 3.492483 4.366058 4.091786 3.480934 8 H 3.122897 1.080937 2.125944 4.166012 4.250222 9 H 4.166031 2.125944 1.080937 3.122788 3.789164 10 H 2.812059 3.395112 2.925209 1.081079 2.134043 11 H 3.405474 4.316184 3.934841 2.111883 1.094334 12 H 2.111883 3.934831 4.315987 3.405474 2.162396 13 H 4.091786 4.366160 3.492567 1.079937 2.127337 14 H 4.061415 2.124277 1.081782 2.985407 3.099653 15 H 2.985298 1.081782 2.124277 4.061562 3.647550 16 H 1.081079 2.925228 3.395184 2.812059 2.799720 6 7 8 9 10 6 C 0.000000 7 H 2.127338 0.000000 8 H 3.789288 3.398002 0.000000 9 H 4.250113 4.959556 2.524052 0.000000 10 H 2.799720 3.850116 3.664123 2.789225 0.000000 11 H 2.162396 4.289040 5.113089 4.490219 3.097120 12 H 1.094334 2.478975 4.490354 5.112905 3.859040 13 H 3.480934 5.170683 4.959543 3.397897 1.804559 14 H 3.647330 4.855588 3.099674 1.803910 3.248745 15 H 3.099698 3.249721 1.803910 3.099674 4.023102 16 H 2.134043 1.804559 2.789300 3.664278 2.237028 11 12 13 14 15 11 H 0.000000 12 H 2.369232 0.000000 13 H 2.478975 4.289040 0.000000 14 H 3.441051 4.219424 3.249967 0.000000 15 H 4.219779 3.441067 4.855815 2.517337 0.000000 16 H 3.859040 3.097120 3.850117 4.023123 3.248664 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): 3.9793311 2.5224435 1.8067124 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 136.2644023699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.729704174858E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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=9.67D-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 -0.000750931 0.000012988 0.000172591 2 6 0.001384666 -0.000012208 -0.000285074 3 6 0.001384668 0.000014298 -0.000285129 4 6 -0.000750763 -0.000014139 0.000172562 5 6 -0.000682001 -0.000002096 0.000114305 6 6 -0.000682001 0.000001084 0.000114279 7 1 -0.000069435 0.000001623 0.000020165 8 1 0.000158174 0.000006877 -0.000059466 9 1 0.000158187 -0.000006639 -0.000059474 10 1 -0.000062579 -0.000002279 0.000014777 11 1 -0.000056363 0.000000395 0.000009986 12 1 -0.000056352 -0.000000476 0.000009977 13 1 -0.000069418 -0.000001729 0.000020165 14 1 0.000078384 -0.000007477 0.000012769 15 1 0.000078369 0.000007597 0.000012779 16 1 -0.000062606 0.000002181 0.000014789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384668 RMS 0.000360457 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006565840 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 6.79243 # 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 -0.746402 -1.506554 0.658468 2 6 0 1.992563 -0.662396 -0.418119 3 6 0 1.991530 0.665271 -0.418232 4 6 0 -0.748596 1.505453 0.658555 5 6 0 -1.339982 0.733131 -0.256803 6 6 0 -1.338882 -0.735041 -0.256866 7 1 0 -0.765933 -2.585702 0.621902 8 1 0 2.396266 -1.260158 0.386982 9 1 0 2.394303 1.263797 0.386768 10 1 0 -0.200360 1.117959 1.505904 11 1 0 -1.879938 1.183368 -1.095435 12 1 0 -1.878106 -1.186016 -1.095572 13 1 0 -0.769745 2.584574 0.622081 14 1 0 1.579957 1.259737 -1.222922 15 1 0 1.581916 -1.257638 -1.222709 16 1 0 -0.198806 -1.118311 1.505888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.061628 0.000000 3 C 3.656826 1.327667 0.000000 4 C 3.012008 3.656877 3.061644 0.000000 5 C 2.491234 3.616542 3.336111 1.335702 0.000000 6 C 1.335702 3.336136 3.616429 2.491234 1.468172 7 H 1.079944 3.519949 4.387972 4.091356 3.480848 8 H 3.163981 1.080964 2.125901 4.196726 4.283364 9 H 4.196748 2.125901 1.080964 3.163871 3.826314 10 H 2.811473 3.417666 2.951543 1.081071 2.134003 11 H 3.405402 4.343025 3.964252 2.111908 1.094335 12 H 2.111908 3.964240 4.342826 3.405402 2.162460 13 H 4.091356 4.388072 3.520031 1.079944 2.127310 14 H 4.074793 2.124276 1.081808 3.003747 3.120376 15 H 3.003639 1.081808 2.124276 4.074938 3.665191 16 H 1.081071 2.951568 3.417743 2.811473 2.799500 6 7 8 9 10 6 C 0.000000 7 H 2.127310 0.000000 8 H 3.826437 3.436823 0.000000 9 H 4.283257 4.986082 2.523955 0.000000 10 H 2.799500 3.849472 3.694576 2.829490 0.000000 11 H 2.162460 4.289073 5.143374 4.524658 3.097132 12 H 1.094335 2.479066 4.524790 5.143189 3.858862 13 H 3.480849 5.170277 4.986066 3.436717 1.804522 14 H 3.664973 4.867646 3.099681 1.803962 3.261307 15 H 3.120420 3.267833 1.803962 3.099681 4.033027 16 H 2.134003 1.804522 2.829570 3.694737 2.236271 11 12 13 14 15 11 H 0.000000 12 H 2.369385 0.000000 13 H 2.479066 4.289073 0.000000 14 H 3.463085 4.237467 3.268078 0.000000 15 H 4.237823 3.463098 4.867870 2.517376 0.000000 16 H 3.858862 3.097132 3.849473 4.033053 3.261230 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): 3.9800336 2.4777541 1.7837814 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 135.9911239257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= 0.000340 0.000000 -0.000033 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=895192. 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) = 0.727827976820E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000608409 0.000008523 0.000115904 2 6 0.001177613 -0.000017542 -0.000218532 3 6 0.001177600 0.000019317 -0.000218580 4 6 -0.000608260 -0.000009457 0.000115872 5 6 -0.000612905 -0.000002520 0.000105475 6 6 -0.000612890 0.000001613 0.000105438 7 1 -0.000055691 0.000001107 0.000013770 8 1 0.000138893 0.000010440 -0.000062606 9 1 0.000138911 -0.000010234 -0.000062613 10 1 -0.000047602 -0.000001474 0.000007649 11 1 -0.000054712 0.000000253 0.000011678 12 1 -0.000054697 -0.000000332 0.000011664 13 1 -0.000055679 -0.000001193 0.000013773 14 1 0.000062739 -0.000011034 0.000026717 15 1 0.000062720 0.000011134 0.000026725 16 1 -0.000047631 0.000001399 0.000007665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177613 RMS 0.000305645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011458555 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.05366 # 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 -0.756784 -1.506378 0.660180 2 6 0 2.013087 -0.662361 -0.421685 3 6 0 2.012055 0.665267 -0.421798 4 6 0 -0.758975 1.505261 0.660266 5 6 0 -1.350878 0.733131 -0.254852 6 6 0 -1.349777 -0.735057 -0.254916 7 1 0 -0.777156 -2.585543 0.624382 8 1 0 2.427853 -1.260092 0.377846 9 1 0 2.425891 1.263779 0.377630 10 1 0 -0.209093 1.117653 1.506494 11 1 0 -1.891977 1.183420 -1.092723 12 1 0 -1.890141 -1.186085 -1.092863 13 1 0 -0.780966 2.584398 0.624562 14 1 0 1.589304 1.259750 -1.220716 15 1 0 1.591262 -1.257637 -1.220502 16 1 0 -0.207546 -1.118019 1.506481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.091113 0.000000 3 C 3.681466 1.327629 0.000000 4 C 3.011640 3.681513 3.091127 0.000000 5 C 2.491110 3.645750 3.367758 1.335655 0.000000 6 C 1.335655 3.367781 3.645637 2.491111 1.468189 7 H 1.079951 3.546596 4.409304 4.091003 3.480777 8 H 3.206600 1.081000 2.125870 4.228808 4.318802 9 H 4.228832 2.125871 1.081000 3.206489 3.865954 10 H 2.811006 3.438665 2.975982 1.081070 2.133980 11 H 3.405340 4.371124 3.995008 2.111930 1.094338 12 H 2.111930 3.994992 4.370923 3.405340 2.162512 13 H 4.091003 4.409401 3.546675 1.079951 2.127289 14 H 4.085751 2.124277 1.081850 3.018739 3.139250 15 H 3.018635 1.081850 2.124277 4.085892 3.681280 16 H 1.081070 2.976014 3.438750 2.811006 2.799332 6 7 8 9 10 6 C 0.000000 7 H 2.127289 0.000000 8 H 3.866075 3.477023 0.000000 9 H 4.318695 5.013749 2.523871 0.000000 10 H 2.799332 3.848959 3.725723 2.870336 0.000000 11 H 2.162512 4.289098 5.176317 4.562059 3.097152 12 H 1.094338 2.479144 4.562186 5.176129 3.858729 13 H 3.480777 5.169943 5.013731 3.476916 1.804490 14 H 3.681062 4.877581 3.099704 1.804052 3.269878 15 H 3.139292 3.282733 1.804053 3.099704 4.039776 16 H 2.133980 1.804490 2.870424 3.725890 2.235673 11 12 13 14 15 11 H 0.000000 12 H 2.369505 0.000000 13 H 2.479144 4.289098 0.000000 14 H 3.484469 4.254996 3.282976 0.000000 15 H 4.255354 3.484477 4.877803 2.517388 0.000000 16 H 3.858729 3.097152 3.848959 4.039810 3.269807 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): 3.9816401 2.4344699 1.7611269 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 135.7248388662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= 0.000363 0.000000 -0.000039 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=895192. 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) = 0.726228937760E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489908 0.000005422 0.000069073 2 6 0.001001218 -0.000025868 -0.000162837 3 6 0.001001190 0.000027375 -0.000162880 4 6 -0.000489767 -0.000006175 0.000069033 5 6 -0.000550617 -0.000002127 0.000097297 6 6 -0.000550575 0.000001315 0.000097242 7 1 -0.000044541 0.000000745 0.000008739 8 1 0.000120345 0.000016118 -0.000071061 9 1 0.000120372 -0.000015944 -0.000071066 10 1 -0.000035225 -0.000000709 0.000001215 11 1 -0.000052593 0.000000016 0.000013367 12 1 -0.000052573 -0.000000093 0.000013346 13 1 -0.000044535 -0.000000814 0.000008744 14 1 0.000051246 -0.000016636 0.000044271 15 1 0.000051219 0.000016721 0.000044278 16 1 -0.000035255 0.000000654 0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001218 RMS 0.000259640 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020489889 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.31487 # 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 -0.766512 -1.506241 0.661241 2 6 0 2.033444 -0.662329 -0.424726 3 6 0 2.032413 0.665266 -0.424840 4 6 0 -0.768700 1.505110 0.661327 5 6 0 -1.362303 0.733129 -0.252758 6 6 0 -1.361201 -0.735072 -0.252823 7 1 0 -0.787632 -2.585422 0.626104 8 1 0 2.461897 -1.260032 0.367644 9 1 0 2.459935 1.263771 0.367426 10 1 0 -0.216288 1.117427 1.505877 11 1 0 -1.905535 1.183454 -1.089237 12 1 0 -1.903692 -1.186138 -1.089383 13 1 0 -0.791441 2.584261 0.626285 14 1 0 1.595948 1.259744 -1.216438 15 1 0 1.597905 -1.257622 -1.216222 16 1 0 -0.214750 -1.117804 1.505869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.119498 0.000000 3 C 3.705266 1.327596 0.000000 4 C 3.011351 3.705309 3.119508 0.000000 5 C 2.491012 3.675320 3.399752 1.335616 0.000000 6 C 1.335616 3.399773 3.675207 2.491012 1.468202 7 H 1.079960 3.572254 4.429911 4.090727 3.480723 8 H 3.251068 1.081050 2.125855 4.262513 4.356845 9 H 4.262541 2.125855 1.081050 3.250955 3.908416 10 H 2.810657 3.457753 2.998128 1.081074 2.133972 11 H 3.405291 4.400460 4.027080 2.111949 1.094344 12 H 2.111949 4.027057 4.400254 3.405291 2.162551 13 H 4.090727 4.430006 3.572332 1.079960 2.127273 14 H 4.093601 2.124283 1.081912 3.029483 3.155511 15 H 3.029380 1.081912 2.124283 4.093738 3.695157 16 H 1.081074 2.998171 3.457849 2.810657 2.799215 6 7 8 9 10 6 C 0.000000 7 H 2.127273 0.000000 8 H 3.908534 3.518934 0.000000 9 H 4.356737 5.042806 2.523803 0.000000 10 H 2.799215 3.848575 3.757733 2.911985 0.000000 11 H 2.162551 4.289117 5.212253 4.602787 3.097181 12 H 1.094344 2.479210 4.602907 5.212062 3.858642 13 H 3.480723 5.169685 5.042786 3.518828 1.804462 14 H 3.694939 4.884845 3.099751 1.804194 3.273446 15 H 3.155551 3.293631 1.804194 3.099751 4.042521 16 H 2.133972 1.804462 2.912082 3.757910 2.235232 11 12 13 14 15 11 H 0.000000 12 H 2.369592 0.000000 13 H 2.479210 4.289117 0.000000 14 H 3.504623 4.271529 3.293873 0.000000 15 H 4.271893 3.504623 4.885066 2.517366 0.000000 16 H 3.858642 3.097181 3.848575 4.042563 3.273384 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): 3.9842831 2.3927882 1.7388629 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 135.4674932238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.724858352386E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392129 0.000004400 0.000030027 2 6 0.000852096 -0.000038884 -0.000116263 3 6 0.000852045 0.000040165 -0.000116301 4 6 -0.000391995 -0.000005008 0.000029981 5 6 -0.000495196 -0.000000771 0.000090201 6 6 -0.000495133 0.000000046 0.000090130 7 1 -0.000035485 0.000000575 0.000004814 8 1 0.000100799 0.000025048 -0.000086835 9 1 0.000100838 -0.000024909 -0.000086839 10 1 -0.000025327 -0.000000021 -0.000004864 11 1 -0.000050021 -0.000000339 0.000015344 12 1 -0.000049999 0.000000263 0.000015315 13 1 -0.000035480 -0.000000631 0.000004819 14 1 0.000045191 -0.000025403 0.000067650 15 1 0.000045152 0.000025484 0.000067654 16 1 -0.000025355 -0.000000017 -0.000004834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852096 RMS 0.000221673 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036668450 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 7.57605 # 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 -0.775471 -1.506137 0.661587 2 6 0 2.053472 -0.662300 -0.427163 3 6 0 2.052441 0.665267 -0.427278 4 6 0 -0.777656 1.504991 0.661672 5 6 0 -1.374207 0.733125 -0.250542 6 6 0 -1.373103 -0.735086 -0.250608 7 1 0 -0.797277 -2.585332 0.627037 8 1 0 2.498756 -1.259980 0.355987 9 1 0 2.496794 1.263774 0.355768 10 1 0 -0.221730 1.117265 1.503908 11 1 0 -1.920636 1.183472 -1.084934 12 1 0 -1.918784 -1.186178 -1.085087 13 1 0 -0.801085 2.584156 0.627220 14 1 0 1.599182 1.259716 -1.209528 15 1 0 1.601139 -1.257589 -1.209310 16 1 0 -0.220202 -1.117651 1.503908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.146483 0.000000 3 C 3.727963 1.327567 0.000000 4 C 3.011129 3.728002 3.146489 0.000000 5 C 2.490935 3.705049 3.431873 1.335584 0.000000 6 C 1.335584 3.431892 3.704935 2.490935 1.468211 7 H 1.079969 3.596687 4.449591 4.090517 3.480682 8 H 3.297658 1.081120 2.125858 4.298067 4.397747 9 H 4.298098 2.125859 1.081120 3.297543 3.953966 10 H 2.810404 3.474540 3.017554 1.081087 2.133978 11 H 3.405251 4.430923 4.060344 2.111968 1.094353 12 H 2.111968 4.060312 4.430710 3.405251 2.162581 13 H 4.090517 4.449685 3.596764 1.079969 2.127263 14 H 4.097559 2.124294 1.082002 3.034947 3.168279 15 H 3.034849 1.082002 2.124293 4.097693 3.706057 16 H 1.081087 3.017611 3.474648 2.810404 2.799141 6 7 8 9 10 6 C 0.000000 7 H 2.127263 0.000000 8 H 3.954081 3.562844 0.000000 9 H 4.397639 5.073471 2.523754 0.000000 10 H 2.799141 3.848296 3.790786 2.954668 0.000000 11 H 2.162581 4.289134 5.251451 4.647124 3.097220 12 H 1.094353 2.479270 4.647236 5.251254 3.858593 13 H 3.480682 5.169490 5.073450 3.562739 1.804441 14 H 3.705838 4.888802 3.099829 1.804404 3.270894 15 H 3.168317 3.299616 1.804404 3.099829 4.040338 16 H 2.133978 1.804441 2.954778 3.790973 2.234916 11 12 13 14 15 11 H 0.000000 12 H 2.369652 0.000000 13 H 2.479270 4.289134 0.000000 14 H 3.522848 4.286487 3.299858 0.000000 15 H 4.286858 3.522838 4.889021 2.517307 0.000000 16 H 3.858593 3.097220 3.848296 4.040392 3.270843 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): 3.9881301 2.3529777 1.7171475 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 135.2217166601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.723671908473E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-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 -0.000312431 0.000005547 -0.000003068 2 6 0.000727346 -0.000058747 -0.000077368 3 6 0.000727261 0.000059839 -0.000077403 4 6 -0.000312298 -0.000006039 -0.000003127 5 6 -0.000446480 0.000001724 0.000084707 6 6 -0.000446393 -0.000002368 0.000084615 7 1 -0.000028154 0.000000588 0.000001748 8 1 0.000077860 0.000038686 -0.000112394 9 1 0.000077920 -0.000038588 -0.000112395 10 1 -0.000017787 0.000000655 -0.000010899 11 1 -0.000046995 -0.000000852 0.000017865 12 1 -0.000046972 0.000000778 0.000017824 13 1 -0.000028153 -0.000000634 0.000001756 14 1 0.000046575 -0.000038773 0.000099497 15 1 0.000046515 0.000038862 0.000099498 16 1 -0.000017814 -0.000000678 -0.000010856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727346 RMS 0.000191495 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064405694 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 7.83718 # 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 -0.783540 -1.506057 0.661167 2 6 0 2.072960 -0.662273 -0.428920 3 6 0 2.071928 0.665269 -0.429036 4 6 0 -0.785721 1.504900 0.661249 5 6 0 -1.386489 0.733120 -0.248229 6 6 0 -1.385382 -0.735098 -0.248298 7 1 0 -0.805991 -2.585266 0.627158 8 1 0 2.538648 -1.259935 0.342418 9 1 0 2.536687 1.263789 0.342198 10 1 0 -0.225247 1.117149 1.500481 11 1 0 -1.937215 1.183480 -1.079799 12 1 0 -1.935350 -1.186210 -1.079963 13 1 0 -0.809801 2.584077 0.627343 14 1 0 1.598345 1.259664 -1.199372 15 1 0 1.600301 -1.257538 -1.199152 16 1 0 -0.223734 -1.117541 1.500491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.171726 0.000000 3 C 3.749253 1.327543 0.000000 4 C 3.010957 3.749288 3.171728 0.000000 5 C 2.490875 3.734643 3.463805 1.335559 0.000000 6 C 1.335559 3.463820 3.734526 2.490875 1.468218 7 H 1.079978 3.619607 4.468103 4.090358 3.480655 8 H 3.346507 1.081216 2.125884 4.335596 4.441602 9 H 4.335631 2.125884 1.081216 3.346389 4.002689 10 H 2.810222 3.488651 3.033850 1.081107 2.133998 11 H 3.405222 4.462281 4.094541 2.111990 1.094364 12 H 2.111989 4.094497 4.462057 3.405222 2.162604 13 H 4.090358 4.468197 3.619685 1.079978 2.127260 14 H 4.096851 2.124311 1.082129 3.034109 3.176658 15 H 3.034015 1.082129 2.124311 4.096981 3.713205 16 H 1.081107 3.033924 3.488775 2.810222 2.799100 6 7 8 9 10 6 C 0.000000 7 H 2.127260 0.000000 8 H 4.002800 3.608904 0.000000 9 H 4.441493 5.105871 2.523725 0.000000 10 H 2.799100 3.848095 3.825017 2.998567 0.000000 11 H 2.162604 4.289150 5.293990 4.695138 3.097270 12 H 1.094364 2.479328 4.695238 5.293784 3.858575 13 H 3.480655 5.169344 5.105851 3.608801 1.804426 14 H 3.712983 4.888816 3.099946 1.804700 3.261135 15 H 3.176692 3.299774 1.804700 3.099946 4.032342 16 H 2.133998 1.804425 2.998694 3.825219 2.234690 11 12 13 14 15 11 H 0.000000 12 H 2.369690 0.000000 13 H 2.479328 4.289150 0.000000 14 H 3.538402 4.299250 3.300018 0.000000 15 H 4.299632 3.538378 4.889036 2.517203 0.000000 16 H 3.858576 3.097270 3.848095 4.032410 3.261101 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): 3.9933466 2.3153707 1.6961800 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 134.9907041449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.722628937863E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248622 0.000008652 -0.000031606 2 6 0.000624455 -0.000087533 -0.000045004 3 6 0.000624328 0.000088469 -0.000045039 4 6 -0.000248483 -0.000009057 -0.000031682 5 6 -0.000404212 0.000005381 0.000081154 6 6 -0.000404094 -0.000005948 0.000081035 7 1 -0.000022275 0.000000754 -0.000000662 8 1 0.000048661 0.000058426 -0.000149789 9 1 0.000048750 -0.000058381 -0.000149786 10 1 -0.000012451 0.000001379 -0.000017059 11 1 -0.000043541 -0.000001550 0.000021068 12 1 -0.000043519 0.000001475 0.000021007 13 1 -0.000022275 -0.000000793 -0.000000651 14 1 0.000057921 -0.000058132 0.000142006 15 1 0.000057832 0.000058247 0.000142004 16 1 -0.000012474 -0.000001389 -0.000016996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624455 RMS 0.000169662 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106076761 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.09828 # 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 -0.790621 -1.505996 0.659961 2 6 0 2.091668 -0.662249 -0.429949 3 6 0 2.090637 0.665273 -0.430065 4 6 0 -0.792797 1.504828 0.660041 5 6 0 -1.398997 0.733113 -0.245853 6 6 0 -1.397886 -0.735110 -0.245926 7 1 0 -0.813693 -2.585218 0.626469 8 1 0 2.581503 -1.259899 0.326471 9 1 0 2.579543 1.263817 0.326249 10 1 0 -0.226770 1.117067 1.495570 11 1 0 -1.955079 1.183478 -1.073867 12 1 0 -1.953194 -1.186234 -1.074045 13 1 0 -0.817504 2.584017 0.626657 14 1 0 1.593012 1.259584 -1.185399 15 1 0 1.594968 -1.257465 -1.185179 16 1 0 -0.225277 -1.117462 1.495593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.194903 0.000000 3 C 3.768848 1.327522 0.000000 4 C 3.010825 3.768878 3.194899 0.000000 5 C 2.490829 3.763731 3.495151 1.335539 0.000000 6 C 1.335539 3.495162 3.763611 2.490829 1.468224 7 H 1.079988 3.640735 4.485208 4.090237 3.480639 8 H 3.397500 1.081339 2.125932 4.375031 4.488211 9 H 4.375069 2.125932 1.081339 3.397379 4.054347 10 H 2.810094 3.499820 3.046730 1.081135 2.134031 11 H 3.405201 4.494163 4.129265 2.112014 1.094378 12 H 2.112013 4.129205 4.493925 3.405201 2.162621 13 H 4.090237 4.485303 3.640814 1.079988 2.127264 14 H 4.090904 2.124336 1.082296 3.026199 3.179943 15 H 3.026110 1.082296 2.124336 4.091029 3.715987 16 H 1.081135 3.046829 3.499966 2.810094 2.799085 6 7 8 9 10 6 C 0.000000 7 H 2.127264 0.000000 8 H 4.054452 3.657024 0.000000 9 H 4.488099 5.139966 2.523717 0.000000 10 H 2.799085 3.847951 3.860461 3.043721 0.000000 11 H 2.162621 4.289169 5.339627 4.746532 3.097332 12 H 1.094378 2.479389 4.746615 5.339408 3.858582 13 H 3.480639 5.169236 5.139947 3.656925 1.804416 14 H 3.715761 4.884423 3.100107 1.805088 3.243380 15 H 3.179972 3.293424 1.805088 3.100107 4.017902 16 H 2.134031 1.804416 3.043871 3.860682 2.234529 11 12 13 14 15 11 H 0.000000 12 H 2.369713 0.000000 13 H 2.479389 4.289169 0.000000 14 H 3.550659 4.309292 3.293670 0.000000 15 H 4.309689 3.550617 4.884644 2.517049 0.000000 16 H 3.858583 3.097332 3.847951 4.017989 3.243367 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): 4.0000510 2.2803051 1.6761751 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 134.7777497939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= 0.000422 0.000000 -0.000044 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=895192. 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) = 0.721692383871E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=9.40D-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 -0.000198764 0.000013227 -0.000056329 2 6 0.000541137 -0.000125920 -0.000018325 3 6 0.000540949 0.000126730 -0.000018363 4 6 -0.000198612 -0.000013574 -0.000056429 5 6 -0.000368085 0.000009979 0.000079510 6 6 -0.000367936 -0.000010472 0.000079353 7 1 -0.000017635 0.000001028 -0.000002562 8 1 0.000010752 0.000084714 -0.000198823 9 1 0.000010882 -0.000084739 -0.000198816 10 1 -0.000009060 0.000002160 -0.000023247 11 1 -0.000039772 -0.000002400 0.000024836 12 1 -0.000039755 0.000002322 0.000024748 13 1 -0.000017636 -0.000001061 -0.000002549 14 1 0.000081370 -0.000083929 0.000195079 15 1 0.000081241 0.000084092 0.000195073 16 1 -0.000009075 -0.000002158 -0.000023157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541137 RMS 0.000157506 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169533789 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 8.35936 # 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 -0.796683 -1.505950 0.658007 2 6 0 2.109395 -0.662227 -0.430253 3 6 0 2.108364 0.665277 -0.430371 4 6 0 -0.798853 1.504773 0.658085 5 6 0 -1.411546 0.733106 -0.243451 6 6 0 -1.410428 -0.735122 -0.243528 7 1 0 -0.820357 -2.585185 0.625019 8 1 0 2.626865 -1.259872 0.307751 9 1 0 2.624904 1.263857 0.307528 10 1 0 -0.226395 1.117012 1.489266 11 1 0 -1.973908 1.183470 -1.067233 12 1 0 -1.971998 -1.186253 -1.067431 13 1 0 -0.824171 2.583974 0.625212 14 1 0 1.583219 1.259474 -1.167226 15 1 0 1.585175 -1.257368 -1.167004 16 1 0 -0.224927 -1.117407 1.489307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.215815 0.000000 3 C 3.786567 1.327504 0.000000 4 C 3.010724 3.786591 3.215805 0.000000 5 C 2.490795 3.791949 3.525522 1.335525 0.000000 6 C 1.335525 3.525526 3.791824 2.490795 1.468229 7 H 1.079999 3.659893 4.500751 4.090148 3.480633 8 H 3.450204 1.081483 2.125998 4.416055 4.537020 9 H 4.416098 2.125998 1.081483 3.450079 4.108309 10 H 2.810008 3.508013 3.056169 1.081170 2.134074 11 H 3.405186 4.526113 4.164020 2.112040 1.094393 12 H 2.112039 4.163937 4.525855 3.405186 2.162636 13 H 4.090148 4.500849 3.659975 1.079999 2.127274 14 H 4.079581 2.124364 1.082498 3.011013 3.177899 15 H 3.010931 1.082498 2.124364 4.079701 3.714199 16 H 1.081170 3.056298 3.508186 2.810008 2.799091 6 7 8 9 10 6 C 0.000000 7 H 2.127274 0.000000 8 H 4.108407 3.706811 0.000000 9 H 4.536903 5.175495 2.523730 0.000000 10 H 2.799091 3.847853 3.897004 3.089980 0.000000 11 H 2.162636 4.289191 5.387728 4.800573 3.097403 12 H 1.094393 2.479451 4.800634 5.387491 3.858608 13 H 3.480633 5.169161 5.175479 3.706718 1.804413 14 H 3.713967 4.875523 3.100300 1.805554 3.217444 15 H 3.177921 3.280400 1.805555 3.100300 3.996903 16 H 2.134074 1.804412 3.090160 3.897250 2.234419 11 12 13 14 15 11 H 0.000000 12 H 2.369724 0.000000 13 H 2.479451 4.289191 0.000000 14 H 3.559344 4.316377 3.280650 0.000000 15 H 4.316794 3.559277 4.875746 2.516843 0.000000 16 H 3.858609 3.097403 3.847853 3.997014 3.217459 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): 4.0082661 2.2480103 1.6573052 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 134.5853348152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.720829775042E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160997 0.000018435 -0.000077228 2 6 0.000475152 -0.000171591 0.000003217 3 6 0.000474896 0.000172302 0.000003175 4 6 -0.000160823 -0.000018746 -0.000077363 5 6 -0.000337749 0.000014924 0.000079261 6 6 -0.000337555 -0.000015344 0.000079051 7 1 -0.000014053 0.000001341 -0.000004054 8 1 -0.000036316 0.000115973 -0.000255106 9 1 -0.000036139 -0.000116082 -0.000255094 10 1 -0.000007201 0.000002929 -0.000029021 11 1 -0.000035935 -0.000003299 0.000028740 12 1 -0.000035919 0.000003216 0.000028611 13 1 -0.000014061 -0.000001370 -0.000004032 14 1 0.000117046 -0.000114603 0.000254371 15 1 0.000116869 0.000114833 0.000254360 16 1 -0.000007214 -0.000002915 -0.000028889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475152 RMS 0.000155800 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248223090 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.62045 # 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 -0.801793 -1.505917 0.655408 2 6 0 2.126049 -0.662206 -0.429906 3 6 0 2.125018 0.665282 -0.430024 4 6 0 -0.803957 1.504732 0.655481 5 6 0 -1.423964 0.733100 -0.241053 6 6 0 -1.422837 -0.735134 -0.241138 7 1 0 -0.826051 -2.585166 0.622911 8 1 0 2.673923 -1.259854 0.286039 9 1 0 2.671964 1.263907 0.285815 10 1 0 -0.224402 1.116980 1.481787 11 1 0 -1.993315 1.183457 -1.060044 12 1 0 -1.991368 -1.186269 -1.060271 13 1 0 -0.829873 2.583945 0.623111 14 1 0 1.569586 1.259335 -1.144779 15 1 0 1.571541 -1.257248 -1.144555 16 1 0 -0.222971 -1.117373 1.481854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.234503 0.000000 3 C 3.802432 1.327488 0.000000 4 C 3.010649 3.802449 3.234484 0.000000 5 C 2.490770 3.819049 3.554656 1.335514 0.000000 6 C 1.335514 3.554650 3.818915 2.490770 1.468234 7 H 1.080010 3.677103 4.514741 4.090087 3.480635 8 H 3.503938 1.081631 2.126074 4.458146 4.587196 9 H 4.458195 2.126074 1.081631 3.503808 4.163648 10 H 2.809959 3.513501 3.062487 1.081210 2.134124 11 H 3.405177 4.557708 4.198345 2.112065 1.094408 12 H 2.112064 4.198228 4.557421 3.405177 2.162647 13 H 4.090086 4.514844 3.677192 1.080010 2.127287 14 H 4.063340 2.124386 1.082718 2.989124 3.170960 15 H 2.989049 1.082718 2.124385 4.063453 3.708214 16 H 1.081210 3.062662 3.513714 2.809959 2.799114 6 7 8 9 10 6 C 0.000000 7 H 2.127288 0.000000 8 H 4.163735 3.757626 0.000000 9 H 4.587072 5.212014 2.523761 0.000000 10 H 2.799114 3.847795 3.934392 3.137016 0.000000 11 H 2.162647 4.289214 5.437354 4.856196 3.097479 12 H 1.094408 2.479511 4.856223 5.437092 3.858650 13 H 3.480635 5.169112 5.212005 3.757543 1.804413 14 H 3.707974 4.862509 3.100502 1.806060 3.183945 15 H 3.170972 3.261249 1.806061 3.100502 3.969892 16 H 2.134124 1.804412 3.137239 3.934673 2.234353 11 12 13 14 15 11 H 0.000000 12 H 2.369727 0.000000 13 H 2.479512 4.289214 0.000000 14 H 3.564717 4.320708 3.261507 0.000000 15 H 4.321155 3.564612 4.862736 2.516584 0.000000 16 H 3.858650 3.097478 3.847795 3.970038 3.184001 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): 4.0178906 2.2184775 1.6396308 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 134.4140601841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.720015057629E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 -0.000133522 0.000023230 -0.000093689 2 6 0.000424236 -0.000218919 0.000019885 3 6 0.000423911 0.000219553 0.000019837 4 6 -0.000133324 -0.000023542 -0.000093874 5 6 -0.000312688 0.000019421 0.000079575 6 6 -0.000312440 -0.000019753 0.000079283 7 1 -0.000011386 0.000001617 -0.000005188 8 1 -0.000089806 0.000148397 -0.000310119 9 1 -0.000089580 -0.000148603 -0.000310103 10 1 -0.000006401 0.000003580 -0.000033723 11 1 -0.000032324 -0.000004101 0.000032140 12 1 -0.000032325 0.000004002 0.000031947 13 1 -0.000011393 -0.000001647 -0.000005159 14 1 0.000161830 -0.000146346 0.000311366 15 1 0.000161605 0.000146659 0.000311351 16 1 -0.000006390 -0.000003548 -0.000033527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424236 RMS 0.000162543 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333010346 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.88158 # 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 -0.806129 -1.505895 0.652313 2 6 0 2.141705 -0.662187 -0.429039 3 6 0 2.140675 0.665286 -0.429158 4 6 0 -0.808284 1.504703 0.652380 5 6 0 -1.436142 0.733094 -0.238678 6 6 0 -1.435003 -0.735145 -0.238773 7 1 0 -0.830947 -2.585158 0.620290 8 1 0 2.721699 -1.259842 0.261342 9 1 0 2.719740 1.263964 0.261116 10 1 0 -0.221232 1.116971 1.473441 11 1 0 -2.012931 1.183441 -1.052475 12 1 0 -2.010935 -1.186282 -1.052739 13 1 0 -0.834778 2.583930 0.620498 14 1 0 1.553245 1.259172 -1.118341 15 1 0 1.555198 -1.257107 -1.118116 16 1 0 -0.219847 -1.117360 1.473543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.251290 0.000000 3 C 3.816707 1.327473 0.000000 4 C 3.010598 3.816715 3.251262 0.000000 5 C 2.490753 3.845001 3.582527 1.335504 0.000000 6 C 1.335504 3.582508 3.844857 2.490753 1.468239 7 H 1.080023 3.692637 4.527390 4.090049 3.480643 8 H 3.557944 1.081763 2.126146 4.500711 4.637829 9 H 4.500767 2.126146 1.081763 3.557808 4.219357 10 H 2.809943 3.516860 3.066350 1.081252 2.134179 11 H 3.405172 4.588683 4.231956 2.112087 1.094424 12 H 2.112087 4.231796 4.588357 3.405172 2.162657 13 H 4.090049 4.527500 3.692735 1.080023 2.127303 14 H 4.043198 2.124392 1.082935 2.961850 3.160222 15 H 2.961787 1.082935 2.124392 4.043303 3.698976 16 H 1.081252 3.066582 3.517123 2.809943 2.799152 6 7 8 9 10 6 C 0.000000 7 H 2.127303 0.000000 8 H 4.219430 3.808753 0.000000 9 H 4.637696 5.249012 2.523807 0.000000 10 H 2.799152 3.847775 3.972312 3.184439 0.000000 11 H 2.162657 4.289238 5.487483 4.912248 3.097556 12 H 1.094423 2.479567 4.912234 5.487186 3.858704 13 H 3.480643 5.169089 5.249010 3.808683 1.804417 14 H 3.698725 4.846244 3.100684 1.806554 3.144252 15 H 3.160220 3.237200 1.806554 3.100684 3.938035 16 H 2.134178 1.804415 3.184717 3.972638 2.234331 11 12 13 14 15 11 H 0.000000 12 H 2.369723 0.000000 13 H 2.479567 4.289238 0.000000 14 H 3.567588 4.322954 3.237468 0.000000 15 H 4.323439 3.567436 4.846477 2.516280 0.000000 16 H 3.858704 3.097555 3.847775 3.938225 3.144361 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): 4.0287057 2.1913936 1.6230567 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 134.2620087106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.719230573928E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114785 0.000026762 -0.000104894 2 6 0.000386145 -0.000260888 0.000031722 3 6 0.000385761 0.000261465 0.000031667 4 6 -0.000114559 -0.000027086 -0.000105134 5 6 -0.000292064 0.000022767 0.000079606 6 6 -0.000291759 -0.000023021 0.000079229 7 1 -0.000009520 0.000001799 -0.000005972 8 1 -0.000144362 0.000177246 -0.000354279 9 1 -0.000144092 -0.000177548 -0.000354261 10 1 -0.000006219 0.000004010 -0.000036760 11 1 -0.000029179 -0.000004673 0.000034456 12 1 -0.000029190 0.000004559 0.000034201 13 1 -0.000009529 -0.000001830 -0.000005935 14 1 0.000209905 -0.000174405 0.000356437 15 1 0.000209638 0.000174804 0.000356420 16 1 -0.000006193 -0.000003962 -0.000036503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386145 RMS 0.000172966 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419996081 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 -0.806079 -1.505893 0.652365 2 6 0 2.141315 -0.662188 -0.428975 3 6 0 2.140285 0.665286 -0.429094 4 6 0 -0.808234 1.504701 0.652433 5 6 0 -1.435776 0.733095 -0.238803 6 6 0 -1.434637 -0.735146 -0.238897 7 1 0 -0.830870 -2.585156 0.620331 8 1 0 2.722271 -1.259833 0.259395 9 1 0 2.720312 1.263956 0.259169 10 1 0 -0.221515 1.116969 1.473682 11 1 0 -2.012258 1.183444 -1.052767 12 1 0 -2.010263 -1.186284 -1.053030 13 1 0 -0.834700 2.583929 0.620539 14 1 0 1.551895 1.259150 -1.116280 15 1 0 1.553848 -1.257087 -1.116055 16 1 0 -0.220128 -1.117358 1.473783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.250887 0.000000 3 C 3.816363 1.327475 0.000000 4 C 3.010594 3.816371 3.250858 0.000000 5 C 2.490735 3.844289 3.581762 1.335472 0.000000 6 C 1.335472 3.581744 3.844145 2.490735 1.468241 7 H 1.080024 3.692253 4.527077 4.090046 3.480634 8 H 3.558683 1.080992 2.125749 4.501288 4.637814 9 H 4.501344 2.125749 1.080992 3.558547 4.219344 10 H 2.809925 3.516883 3.066378 1.081215 2.134102 11 H 3.405124 4.587770 4.230965 2.112009 1.094387 12 H 2.112009 4.230807 4.587446 3.405125 2.162641 13 H 4.090045 4.527187 3.692351 1.080024 2.127286 14 H 4.041486 2.123992 1.082174 2.959535 3.157987 15 H 2.959471 1.082174 2.123992 4.041590 3.697059 16 H 1.081215 3.066608 3.517145 2.809924 2.799093 6 7 8 9 10 6 C 0.000000 7 H 2.127286 0.000000 8 H 4.219417 3.809405 0.000000 9 H 4.637681 5.249475 2.523789 0.000000 10 H 2.799093 3.847759 3.973607 3.186063 0.000000 11 H 2.162641 4.289205 5.486996 4.911708 3.097438 12 H 1.094387 2.479506 4.911695 5.486701 3.858609 13 H 3.480634 5.169087 5.249474 3.809335 1.804389 14 H 3.696809 4.844799 3.099602 1.804738 3.142149 15 H 3.157986 3.235071 1.804739 3.099602 3.936342 16 H 2.134102 1.804389 3.186338 3.973931 2.234326 11 12 13 14 15 11 H 0.000000 12 H 2.369728 0.000000 13 H 2.479506 4.289205 0.000000 14 H 3.565523 4.321241 3.235339 0.000000 15 H 4.321725 3.565372 4.845031 2.516238 0.000000 16 H 3.858609 3.097437 3.847758 3.936532 3.142257 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): 4.0289117 2.1921698 1.6234519 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 134.2733096741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.719215737853E-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 -0.000104078 0.000000455 -0.000083630 2 6 0.000389130 -0.000000029 0.000027724 3 6 0.000389144 0.000000609 0.000027703 4 6 -0.000103837 -0.000000614 -0.000083795 5 6 -0.000306683 -0.000000099 0.000059671 6 6 -0.000306339 -0.000000354 0.000059394 7 1 -0.000009890 0.000000005 -0.000006044 8 1 0.000103248 0.000000432 -0.000059040 9 1 0.000103251 -0.000000284 -0.000059043 10 1 0.000007378 0.000000026 -0.000018500 11 1 -0.000041800 -0.000000051 0.000016419 12 1 -0.000041684 -0.000000011 0.000016327 13 1 -0.000009914 -0.000000020 -0.000006023 14 1 -0.000037595 -0.000000794 0.000063625 15 1 -0.000037599 0.000000744 0.000063629 16 1 0.000007268 -0.000000015 -0.000018415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389144 RMS 0.000109858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007626168 Magnitude of analytic gradient = 0.0007611213 Magnitude of difference = 0.0000048407 Angle between gradients (degrees)= 0.3462 Pt 35 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 = 0.692783637 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 9.14276 # OF POINTS ALONG THE PATH = 35 # 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 -0.809965 -1.505883 0.648896 2 6 0 2.156620 -0.662169 -0.427811 3 6 0 2.155591 0.665290 -0.427931 4 6 0 -0.812110 1.504685 0.648955 5 6 0 -1.448065 0.733088 -0.236338 6 6 0 -1.446911 -0.735158 -0.236446 7 1 0 -0.835310 -2.585161 0.617318 8 1 0 2.769209 -1.259838 0.233931 9 1 0 2.767252 1.264028 0.233703 10 1 0 -0.217426 1.116985 1.464577 11 1 0 -2.032474 1.183423 -1.044708 12 1 0 -2.030416 -1.186293 -1.045021 13 1 0 -0.839154 2.583927 0.617538 14 1 0 1.535699 1.258992 -1.088516 15 1 0 1.537651 -1.256951 -1.088289 16 1 0 -0.216099 -1.117369 1.464724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.266769 0.000000 3 C 3.829891 1.327459 0.000000 4 C 3.010569 3.829888 3.266728 0.000000 5 C 2.490743 3.870034 3.609382 1.335495 0.000000 6 C 1.335495 3.609346 3.869875 2.490743 1.468246 7 H 1.080037 3.706999 4.539104 4.090034 3.480657 8 H 3.611540 1.081840 2.126195 4.543201 4.688103 9 H 4.543267 2.126195 1.081840 3.611396 4.274545 10 H 2.809960 3.518894 3.068684 1.081295 2.134236 11 H 3.405170 4.619013 4.264828 2.112107 1.094439 12 H 2.112106 4.264613 4.618637 3.405171 2.162665 13 H 4.090034 4.539224 3.707111 1.080037 2.127318 14 H 4.020607 2.124367 1.083107 2.931106 3.147322 15 H 2.931054 1.083107 2.124366 4.020700 3.687896 16 H 1.081294 3.068989 3.519222 2.809960 2.799204 6 7 8 9 10 6 C 0.000000 7 H 2.127318 0.000000 8 H 4.274600 3.859537 0.000000 9 H 4.687958 5.286007 2.523867 0.000000 10 H 2.799204 3.847794 4.010457 3.231868 0.000000 11 H 2.162666 4.289261 5.537201 4.967716 3.097632 12 H 1.094438 2.479613 4.967648 5.536860 3.858770 13 H 3.480657 5.169089 5.286016 3.859485 1.804422 14 H 3.687631 4.827947 3.100793 1.806934 3.100306 15 H 3.147302 3.210013 1.806934 3.100793 3.902947 16 H 2.134235 1.804421 3.232214 4.010841 2.234354 11 12 13 14 15 11 H 0.000000 12 H 2.369716 0.000000 13 H 2.479614 4.289261 0.000000 14 H 3.569242 4.324175 3.210296 0.000000 15 H 4.324710 3.569028 4.828187 2.515944 0.000000 16 H 3.858770 3.097631 3.847793 3.903194 3.100483 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): 4.0404022 2.1661542 1.6073301 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 134.1248057000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.718467457413E-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=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103684 0.000028979 -0.000110452 2 6 0.000358627 -0.000284989 0.000038558 3 6 0.000358222 0.000285524 0.000038494 4 6 -0.000103426 -0.000029338 -0.000110760 5 6 -0.000274473 0.000024971 0.000079080 6 6 -0.000274102 -0.000025136 0.000078592 7 1 -0.000008352 0.000001898 -0.000006400 8 1 -0.000186507 0.000193910 -0.000372601 9 1 -0.000186217 -0.000194289 -0.000372586 10 1 -0.000006586 0.000004229 -0.000038088 11 1 -0.000026360 -0.000005014 0.000035607 12 1 -0.000026389 0.000004880 0.000035269 13 1 -0.000008363 -0.000001933 -0.000006352 14 1 0.000247216 -0.000190212 0.000374699 15 1 0.000246929 0.000190682 0.000374691 16 1 -0.000006537 -0.000004163 -0.000037750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374699 RMS 0.000179088 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462047381 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 -0.809921 -1.505881 0.648971 2 6 0 2.156166 -0.662170 -0.427739 3 6 0 2.155137 0.665290 -0.427859 4 6 0 -0.812066 1.504683 0.649031 5 6 0 -1.447625 0.733089 -0.236497 6 6 0 -1.446471 -0.735158 -0.236604 7 1 0 -0.835236 -2.585160 0.617380 8 1 0 2.769701 -1.259827 0.231758 9 1 0 2.767744 1.264017 0.231530 10 1 0 -0.217791 1.116983 1.464898 11 1 0 -2.031652 1.183426 -1.045087 12 1 0 -2.029597 -1.186295 -1.045399 13 1 0 -0.839079 2.583925 0.617599 14 1 0 1.534307 1.258969 -1.086221 15 1 0 1.536259 -1.256929 -1.085994 16 1 0 -0.216462 -1.117367 1.465044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.266317 0.000000 3 C 3.829506 1.327460 0.000000 4 C 3.010564 3.829502 3.266277 0.000000 5 C 2.490724 3.869190 3.608477 1.335460 0.000000 6 C 1.335460 3.608442 3.869032 2.490724 1.468248 7 H 1.080038 3.706569 4.538753 4.090031 3.480647 8 H 3.612243 1.080997 2.125760 4.543752 4.687943 9 H 4.543817 2.125761 1.080997 3.612100 4.274373 10 H 2.809941 3.518968 3.068769 1.081255 2.134154 11 H 3.405118 4.617918 4.263641 2.112021 1.094399 12 H 2.112021 4.263429 4.617544 3.405119 2.162648 13 H 4.090030 4.538872 3.706680 1.080038 2.127299 14 H 4.018792 2.123930 1.082277 2.928642 3.144916 15 H 2.928590 1.082277 2.123930 4.018885 3.685835 16 H 1.081255 3.069071 3.519293 2.809940 2.799141 6 7 8 9 10 6 C 0.000000 7 H 2.127299 0.000000 8 H 4.274429 3.860153 0.000000 9 H 4.687798 5.286445 2.523844 0.000000 10 H 2.799141 3.847777 4.011853 3.233610 0.000000 11 H 2.162648 4.289224 5.536498 4.966936 3.097505 12 H 1.094399 2.479547 4.966870 5.536159 3.858668 13 H 3.480647 5.169086 5.286454 3.860101 1.804393 14 H 3.685570 4.826418 3.099612 1.804953 3.098099 15 H 3.144898 3.207751 1.804954 3.099612 3.901179 16 H 2.134154 1.804393 3.233954 4.012235 2.234350 11 12 13 14 15 11 H 0.000000 12 H 2.369721 0.000000 13 H 2.479547 4.289225 0.000000 14 H 3.566997 4.322313 3.208033 0.000000 15 H 4.322846 3.566786 4.826657 2.515898 0.000000 16 H 3.858669 3.097504 3.847776 3.901425 3.098274 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): 4.0405842 2.1670350 1.6077893 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 134.1373893224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.718449976497E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000091572 0.000000225 -0.000086776 2 6 0.000361930 -0.000000245 0.000033300 3 6 0.000361954 0.000000785 0.000033267 4 6 -0.000091285 -0.000000366 -0.000086982 5 6 -0.000290960 -0.000000044 0.000057254 6 6 -0.000290528 -0.000000385 0.000056902 7 1 -0.000008720 -0.000000015 -0.000006410 8 1 0.000098773 0.000000570 -0.000063305 9 1 0.000098778 -0.000000430 -0.000063311 10 1 0.000007955 0.000000079 -0.000018674 11 1 -0.000040114 -0.000000058 0.000016211 12 1 -0.000039970 -0.000000001 0.000016094 13 1 -0.000008751 0.000000002 -0.000006383 14 1 -0.000037652 -0.000000950 0.000068687 15 1 -0.000037658 0.000000901 0.000068693 16 1 0.000007820 -0.000000068 -0.000018567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361954 RMS 0.000103702 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 = 0.0007206775 Magnitude of analytic gradient = 0.0007184709 Magnitude of difference = 0.0000063805 Angle between gradients (degrees)= 0.4767 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000997 at pt 90 Maximum DWI gradient std dev = 0.765513357 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.40396 # OF POINTS ALONG THE PATH = 36 # 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 -0.813578 -1.505880 0.645332 2 6 0 2.171105 -0.662151 -0.426410 3 6 0 2.170077 0.665293 -0.426531 4 6 0 -0.815710 1.504677 0.645382 5 6 0 -1.459771 0.733084 -0.234021 6 6 0 -1.458596 -0.735170 -0.234144 7 1 0 -0.839407 -2.585174 0.614160 8 1 0 2.815827 -1.259836 0.204154 9 1 0 2.813872 1.264092 0.203922 10 1 0 -0.213480 1.117022 1.455524 11 1 0 -2.051763 1.183404 -1.036880 12 1 0 -2.049625 -1.186302 -1.037257 13 1 0 -0.843268 2.583934 0.614395 14 1 0 1.518208 1.258804 -1.056040 15 1 0 1.520156 -1.256786 -1.055809 16 1 0 -0.212228 -1.117400 1.455729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.281592 0.000000 3 C 3.842536 1.327445 0.000000 4 C 3.010558 3.842518 3.281537 0.000000 5 C 2.490740 3.894477 3.635581 1.335485 0.000000 6 C 1.335485 3.635523 3.894301 2.490740 1.468254 7 H 1.080053 3.720751 4.550338 4.090039 3.480675 8 H 3.664391 1.081898 2.126236 4.585332 4.737559 9 H 4.585411 2.126237 1.081899 3.664237 4.328717 10 H 2.810008 3.520423 3.070429 1.081336 2.134294 11 H 3.405171 4.648802 4.297080 2.112120 1.094453 12 H 2.112119 4.296793 4.648363 3.405171 2.162674 13 H 4.090039 4.550470 3.720881 1.080053 2.127330 14 H 3.996921 2.124330 1.083268 2.898700 3.133761 15 H 2.898662 1.083267 2.124330 3.996999 3.676259 16 H 1.081334 3.070826 3.520835 2.810007 2.799269 6 7 8 9 10 6 C 0.000000 7 H 2.127330 0.000000 8 H 4.328749 3.909649 0.000000 9 H 4.737398 5.322744 2.523929 0.000000 10 H 2.799269 3.847848 4.048714 3.279177 0.000000 11 H 2.162674 4.289281 5.585966 5.022003 3.097704 12 H 1.094452 2.479647 5.021865 5.585568 3.858845 13 H 3.480675 5.169110 5.322766 3.909622 1.804428 14 H 3.675977 4.808751 3.100879 1.807285 3.053980 15 H 3.133717 3.181344 1.807285 3.100879 3.866167 16 H 2.134293 1.804426 3.279610 4.049174 2.234422 11 12 13 14 15 11 H 0.000000 12 H 2.369708 0.000000 13 H 2.479648 4.289281 0.000000 14 H 3.570819 4.325313 3.181648 0.000000 15 H 4.325910 3.570525 4.809000 2.515591 0.000000 16 H 3.858846 3.097702 3.847847 3.866489 3.054244 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): 4.0526475 2.1420933 1.5921560 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 133.9969232576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= 0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000335 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.717727898944E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000098902 0.000029178 -0.000109518 2 6 0.000339688 -0.000302836 0.000040354 3 6 0.000339285 0.000303343 0.000040275 4 6 -0.000098610 -0.000029591 -0.000109904 5 6 -0.000259111 0.000025404 0.000077184 6 6 -0.000258664 -0.000025474 0.000076562 7 1 -0.000007793 0.000001859 -0.000006445 8 1 -0.000226731 0.000206481 -0.000379674 9 1 -0.000226429 -0.000206939 -0.000379669 10 1 -0.000007135 0.000004158 -0.000037232 11 1 -0.000024066 -0.000005019 0.000035106 12 1 -0.000024112 0.000004861 0.000034674 13 1 -0.000007807 -0.000001899 -0.000006383 14 1 0.000283873 -0.000201757 0.000380733 15 1 0.000283577 0.000202303 0.000380741 16 1 -0.000007063 -0.000004072 -0.000036803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380741 RMS 0.000184033 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 = 0.000000960 at pt 26 Maximum DWI gradient std dev = 0.511572434 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 -0.813537 -1.505878 0.645430 2 6 0 2.170598 -0.662152 -0.426334 3 6 0 2.169570 0.665294 -0.426456 4 6 0 -0.815669 1.504675 0.645481 5 6 0 -1.459270 0.733085 -0.234207 6 6 0 -1.458096 -0.735171 -0.234330 7 1 0 -0.839333 -2.585174 0.614240 8 1 0 2.816241 -1.259823 0.201758 9 1 0 2.814286 1.264080 0.201526 10 1 0 -0.213910 1.117021 1.455920 11 1 0 -2.050823 1.183408 -1.037334 12 1 0 -2.048688 -1.186304 -1.037709 13 1 0 -0.843193 2.583933 0.614474 14 1 0 1.516795 1.258781 -1.053527 15 1 0 1.518743 -1.256764 -1.053296 16 1 0 -0.212654 -1.117399 1.456124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.281099 0.000000 3 C 3.842116 1.327446 0.000000 4 C 3.010554 3.842098 3.281045 0.000000 5 C 2.490720 3.893525 3.634561 1.335449 0.000000 6 C 1.335449 3.634503 3.893349 2.490721 1.468256 7 H 1.080054 3.720281 4.549954 4.090036 3.480664 8 H 3.665061 1.081002 2.125773 4.585860 4.737271 9 H 4.585937 2.125773 1.081002 3.664909 4.328406 10 H 2.809990 3.520542 3.070565 1.081296 2.134211 11 H 3.405119 4.647559 4.295734 2.112034 1.094413 12 H 2.112034 4.295450 4.647123 3.405119 2.162657 13 H 4.090036 4.550086 3.720410 1.080054 2.127311 14 H 3.995027 2.123867 1.082386 2.896115 3.131230 15 H 2.896076 1.082386 2.123867 3.995106 3.674094 16 H 1.081296 3.070958 3.520950 2.809990 2.799207 6 7 8 9 10 6 C 0.000000 7 H 2.127311 0.000000 8 H 4.328439 3.910232 0.000000 9 H 4.737111 5.323158 2.523904 0.000000 10 H 2.799206 3.847833 4.050200 3.281022 0.000000 11 H 2.162657 4.289244 5.585072 5.021013 3.097576 12 H 1.094413 2.479580 5.020878 5.584676 3.858744 13 H 3.480664 5.169108 5.323180 3.910203 1.804400 14 H 3.673813 4.807158 3.099624 1.805179 3.051681 15 H 3.131187 3.178973 1.805179 3.099623 3.864338 16 H 2.134211 1.804399 3.281451 4.050657 2.234420 11 12 13 14 15 11 H 0.000000 12 H 2.369713 0.000000 13 H 2.479580 4.289245 0.000000 14 H 3.568451 4.323351 3.179276 0.000000 15 H 4.323944 3.568161 4.807406 2.515546 0.000000 16 H 3.858745 3.097575 3.847832 3.864657 3.051941 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): 4.0528015 2.1430537 1.5926654 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 134.0104776794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.717708350873E-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 -0.000086608 0.000000032 -0.000084890 2 6 0.000343207 -0.000000491 0.000033697 3 6 0.000343249 0.000001005 0.000033637 4 6 -0.000086263 -0.000000169 -0.000085140 5 6 -0.000276298 0.000000010 0.000055056 6 6 -0.000275760 -0.000000417 0.000054612 7 1 -0.000008161 -0.000000033 -0.000006380 8 1 0.000092343 0.000000742 -0.000065753 9 1 0.000092351 -0.000000612 -0.000065763 10 1 0.000007412 0.000000130 -0.000018052 11 1 -0.000038024 -0.000000063 0.000015649 12 1 -0.000037845 0.000000007 0.000015502 13 1 -0.000008201 0.000000020 -0.000006345 14 1 -0.000034318 -0.000001098 0.000071039 15 1 -0.000034328 0.000001055 0.000071049 16 1 0.000007245 -0.000000119 -0.000017918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343249 RMS 0.000098759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000230 Magnitude of corrector gradient = 0.0006871198 Magnitude of analytic gradient = 0.0006842257 Magnitude of difference = 0.0000079368 Angle between gradients (degrees)= 0.6175 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821896355 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 9.66515 # OF POINTS ALONG THE PATH = 37 # 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 -0.817283 -1.505886 0.641798 2 6 0 2.185575 -0.662133 -0.425031 3 6 0 2.184549 0.665297 -0.425157 4 6 0 -0.819398 1.504676 0.641836 5 6 0 -1.471370 0.733080 -0.231699 6 6 0 -1.470168 -0.735184 -0.231845 7 1 0 -0.843539 -2.585197 0.610979 8 1 0 2.860963 -1.259834 0.172579 9 1 0 2.859013 1.264154 0.172341 10 1 0 -0.209896 1.117080 1.446600 11 1 0 -2.070723 1.183386 -1.029105 12 1 0 -2.068481 -1.186312 -1.029566 13 1 0 -0.847423 2.583949 0.611235 14 1 0 1.502199 1.258621 -1.021886 15 1 0 1.504142 -1.256622 -1.021648 16 1 0 -0.208739 -1.117453 1.446881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.296543 0.000000 3 C 3.855311 1.327431 0.000000 4 C 3.010563 3.855273 3.296472 0.000000 5 C 2.490741 3.918831 3.661661 1.335475 0.000000 6 C 1.335474 3.661573 3.918632 2.490742 1.468264 7 H 1.080070 3.734571 4.561645 4.090061 3.480695 8 H 3.716207 1.081912 2.126253 4.626853 4.785838 9 H 4.626949 2.126253 1.081912 3.716044 4.381495 10 H 2.810084 3.522340 3.072612 1.081373 2.134352 11 H 3.405174 4.678346 4.329031 2.112128 1.094466 12 H 2.112127 4.328650 4.677823 3.405174 2.162683 13 H 4.090060 4.561795 3.734727 1.080070 2.127337 14 H 3.973705 2.124272 1.083383 2.866762 3.121330 15 H 2.866739 1.083383 2.124272 3.973762 3.665597 16 H 1.081371 3.073127 3.522862 2.810083 2.799346 6 7 8 9 10 6 C 0.000000 7 H 2.127337 0.000000 8 H 4.381496 3.958802 0.000000 9 H 4.785658 5.358992 2.523988 0.000000 10 H 2.799346 3.847937 4.086933 3.326194 0.000000 11 H 2.162683 4.289297 5.633373 5.074672 3.097771 12 H 1.094465 2.479667 5.074443 5.632899 3.858931 13 H 3.480695 5.169147 5.359031 3.958807 1.804434 14 H 3.665295 4.789955 3.100902 1.807526 3.007445 15 H 3.121251 3.153123 1.807526 3.100903 3.829443 16 H 2.134351 1.804432 3.326738 4.087494 2.234533 11 12 13 14 15 11 H 0.000000 12 H 2.369699 0.000000 13 H 2.479668 4.289298 0.000000 14 H 3.573722 4.327529 3.153459 0.000000 15 H 4.328205 3.573323 4.790214 2.515244 0.000000 16 H 3.858931 3.097768 3.847935 3.829862 3.007817 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): 4.0650720 2.1184174 1.5771626 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 133.8717821341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.717018081700E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099268 0.000027917 -0.000102556 2 6 0.000326726 -0.000305258 0.000037224 3 6 0.000326374 0.000305745 0.000037122 4 6 -0.000098939 -0.000028404 -0.000103030 5 6 -0.000244397 0.000024529 0.000073994 6 6 -0.000243858 -0.000024491 0.000073208 7 1 -0.000007719 0.000001741 -0.000006117 8 1 -0.000252889 0.000208547 -0.000366310 9 1 -0.000252601 -0.000209073 -0.000366329 10 1 -0.000007938 0.000003875 -0.000034643 11 1 -0.000021978 -0.000004778 0.000033258 12 1 -0.000022044 0.000004590 0.000032713 13 1 -0.000007737 -0.000001788 -0.000006038 14 1 0.000307191 -0.000202844 0.000365788 15 1 0.000306915 0.000203457 0.000365826 16 1 -0.000007839 -0.000003767 -0.000034109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366329 RMS 0.000182818 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 = 0.000000953 at pt 26 Maximum DWI gradient std dev = 0.552881586 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 -0.817239 -1.505884 0.641908 2 6 0 2.185030 -0.662134 -0.424947 3 6 0 2.184005 0.665298 -0.425072 4 6 0 -0.819355 1.504675 0.641947 5 6 0 -1.470831 0.733081 -0.231907 6 6 0 -1.469631 -0.735184 -0.232052 7 1 0 -0.843461 -2.585197 0.611067 8 1 0 2.861323 -1.259820 0.170012 9 1 0 2.859373 1.264140 0.169774 10 1 0 -0.210361 1.117080 1.447045 11 1 0 -2.069712 1.183389 -1.029615 12 1 0 -2.067475 -1.186314 -1.030073 13 1 0 -0.847344 2.583949 0.611321 14 1 0 1.500772 1.258600 -1.019195 15 1 0 1.502714 -1.256603 -1.018957 16 1 0 -0.209199 -1.117454 1.447323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.296015 0.000000 3 C 3.854860 1.327432 0.000000 4 C 3.010560 3.854822 3.295945 0.000000 5 C 2.490723 3.917807 3.660564 1.335440 0.000000 6 C 1.335440 3.660477 3.917609 2.490723 1.468265 7 H 1.080071 3.734067 4.561233 4.090060 3.480684 8 H 3.716861 1.081007 2.125785 4.627370 4.785473 9 H 4.627465 2.125785 1.081007 3.716699 4.381101 10 H 2.810069 3.522478 3.072770 1.081336 2.134273 11 H 3.405124 4.677009 4.327585 2.112045 1.094428 12 H 2.112045 4.327210 4.676491 3.405125 2.162667 13 H 4.090059 4.561381 3.734221 1.080071 2.127319 14 H 3.971752 2.123808 1.082496 2.864077 3.118720 15 H 2.864053 1.082496 2.123808 3.971809 3.663367 16 H 1.081335 3.073279 3.522994 2.810068 2.799288 6 7 8 9 10 6 C 0.000000 7 H 2.127319 0.000000 8 H 4.381103 3.959367 0.000000 9 H 4.785294 5.359396 2.523961 0.000000 10 H 2.799287 3.847925 4.088485 3.328110 0.000000 11 H 2.162667 4.289262 5.632360 5.073553 3.097649 12 H 1.094428 2.479601 5.073328 5.631891 3.858835 13 H 3.480685 5.169148 5.359434 3.959370 1.804408 14 H 3.663067 4.788315 3.099638 1.805402 3.005053 15 H 3.118643 3.150663 1.805402 3.099637 3.827553 16 H 2.134273 1.804407 3.328648 4.089041 2.234534 11 12 13 14 15 11 H 0.000000 12 H 2.369704 0.000000 13 H 2.479601 4.289263 0.000000 14 H 3.571291 4.325518 3.150997 0.000000 15 H 4.326188 3.570899 4.788572 2.515204 0.000000 16 H 3.858835 3.097648 3.847923 3.827969 3.005420 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): 4.0652025 2.1194254 1.5777036 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 133.8858071226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.716998374379E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000087700 -0.000000109 -0.000078098 2 6 0.000330263 -0.000000750 0.000029393 3 6 0.000330336 0.000001248 0.000029284 4 6 -0.000087289 -0.000000034 -0.000078398 5 6 -0.000261384 0.000000052 0.000052679 6 6 -0.000260718 -0.000000434 0.000052120 7 1 -0.000008091 -0.000000045 -0.000005961 8 1 0.000084080 0.000000923 -0.000065635 9 1 0.000084093 -0.000000805 -0.000065652 10 1 0.000005901 0.000000166 -0.000016634 11 1 -0.000035438 -0.000000063 0.000014680 12 1 -0.000035219 0.000000011 0.000014496 13 1 -0.000008141 0.000000032 -0.000005916 14 1 -0.000028189 -0.000001215 0.000070047 15 1 -0.000028204 0.000001182 0.000070066 16 1 0.000005700 -0.000000159 -0.000016470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330336 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 = 0.0000000273 Magnitude of corrector gradient = 0.0006569087 Magnitude of analytic gradient = 0.0006535837 Magnitude of difference = 0.0000090652 Angle between gradients (degrees)= 0.7374 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855843057 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 9.92627 # OF POINTS ALONG THE PATH = 38 # 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 -0.821370 -1.505896 0.638462 2 6 0 2.200402 -0.662115 -0.423850 3 6 0 2.199381 0.665302 -0.423981 4 6 0 -0.823464 1.504681 0.638485 5 6 0 -1.482952 0.733077 -0.229366 6 6 0 -1.481716 -0.735198 -0.229540 7 1 0 -0.847990 -2.585225 0.607933 8 1 0 2.904271 -1.259827 0.139876 9 1 0 2.902330 1.264208 0.139626 10 1 0 -0.207144 1.117154 1.438117 11 1 0 -2.089262 1.183370 -1.021519 12 1 0 -2.086884 -1.186323 -1.022092 13 1 0 -0.851904 2.583970 0.608217 14 1 0 1.488763 1.258454 -0.987069 15 1 0 1.490696 -1.256471 -0.986818 16 1 0 -0.206111 -1.117525 1.438497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.312338 0.000000 3 C 3.868827 1.327417 0.000000 4 C 3.010578 3.868763 3.312248 0.000000 5 C 2.490746 3.943537 3.688095 1.335463 0.000000 6 C 1.335463 3.687966 3.943308 2.490746 1.468275 7 H 1.080088 3.749083 4.573537 4.090093 3.480715 8 H 3.766901 1.081886 2.126247 4.667668 4.832777 9 H 4.667790 2.126247 1.081887 3.766727 4.432714 10 H 2.810181 3.525478 3.076190 1.081405 2.134408 11 H 3.405179 4.707891 4.360952 2.112131 1.094478 12 H 2.112130 4.360448 4.707262 3.405179 2.162693 13 H 4.090092 4.573707 3.749275 1.080088 2.127339 14 H 3.952303 2.124201 1.083455 2.837155 3.111466 15 H 2.837146 1.083455 2.124201 3.952329 3.657132 16 H 1.081403 3.076856 3.526144 2.810179 2.799431 6 7 8 9 10 6 C 0.000000 7 H 2.127339 0.000000 8 H 4.432673 4.006897 0.000000 9 H 4.832573 5.394659 2.524036 0.000000 10 H 2.799432 3.848051 4.125091 3.372912 0.000000 11 H 2.162694 4.289310 5.679210 5.125503 3.097831 12 H 1.094477 2.479671 5.125154 5.678639 3.859022 13 H 3.480714 5.169197 5.394717 4.006946 1.804438 14 H 3.656807 4.772663 3.100872 1.807663 2.962700 15 H 3.111338 3.127022 1.807663 3.100872 3.794346 16 H 2.134406 1.804436 3.373595 4.125788 2.234679 11 12 13 14 15 11 H 0.000000 12 H 2.369694 0.000000 13 H 2.479672 4.289311 0.000000 14 H 3.578978 4.331675 3.127403 0.000000 15 H 4.332450 3.578441 4.772934 2.514926 0.000000 16 H 3.859022 3.097828 3.848048 3.794897 2.963210 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): 4.0772901 2.0944572 1.5620389 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 133.7432090004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.716347930321E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-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 -0.000102764 0.000025252 -0.000090324 2 6 0.000316715 -0.000294555 0.000029994 3 6 0.000316473 0.000295029 0.000029854 4 6 -0.000102390 -0.000025830 -0.000090896 5 6 -0.000229356 0.000022368 0.000069188 6 6 -0.000228703 -0.000022211 0.000068206 7 1 -0.000007967 0.000001553 -0.000005461 8 1 -0.000264375 0.000201553 -0.000337208 9 1 -0.000264131 -0.000202144 -0.000337268 10 1 -0.000008722 0.000003405 -0.000030566 11 1 -0.000020098 -0.000004303 0.000030118 12 1 -0.000020180 0.000004082 0.000029444 13 1 -0.000007991 -0.000001607 -0.000005361 14 1 0.000316158 -0.000195141 0.000335052 15 1 0.000315931 0.000195821 0.000335140 16 1 -0.000008600 -0.000003272 -0.000029911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337268 RMS 0.000175853 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579855833 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 -0.821319 -1.505896 0.638570 2 6 0 2.199847 -0.662116 -0.423753 3 6 0 2.198826 0.665302 -0.423885 4 6 0 -0.823414 1.504680 0.638594 5 6 0 -1.482409 0.733078 -0.229584 6 6 0 -1.481175 -0.735198 -0.229757 7 1 0 -0.847904 -2.585226 0.608015 8 1 0 2.904591 -1.259813 0.137212 9 1 0 2.902650 1.264194 0.136962 10 1 0 -0.207601 1.117156 1.438572 11 1 0 -2.088250 1.183373 -1.022048 12 1 0 -2.085879 -1.186324 -1.022617 13 1 0 -0.851816 2.583971 0.608297 14 1 0 1.487359 1.258438 -0.984266 15 1 0 1.489292 -1.256456 -0.984015 16 1 0 -0.206561 -1.117527 1.438948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.311788 0.000000 3 C 3.868357 1.327418 0.000000 4 C 3.010577 3.868294 3.311700 0.000000 5 C 2.490730 3.942496 3.686982 1.335432 0.000000 6 C 1.335432 3.686855 3.942270 2.490730 1.468276 7 H 1.080090 3.748558 4.573107 4.090094 3.480705 8 H 3.767536 1.081013 2.125794 4.668172 4.832383 9 H 4.668293 2.125794 1.081013 3.767363 4.432289 10 H 2.810170 3.525602 3.076330 1.081372 2.134337 11 H 3.405134 4.706544 4.359497 2.112056 1.094444 12 H 2.112056 4.359000 4.705921 3.405135 2.162679 13 H 4.090093 4.573276 3.748748 1.080090 2.127322 14 H 3.950334 2.123756 1.082600 2.834429 3.108870 15 H 2.834418 1.082600 2.123756 3.950360 3.654917 16 H 1.081371 3.076988 3.526260 2.810169 2.799380 6 7 8 9 10 6 C 0.000000 7 H 2.127322 0.000000 8 H 4.432249 4.007442 0.000000 9 H 4.832181 5.395051 2.524008 0.000000 10 H 2.799380 3.848044 4.126652 3.374829 0.000000 11 H 2.162678 4.289278 5.678160 5.124345 3.097721 12 H 1.094444 2.479611 5.124002 5.677595 3.858937 13 H 3.480705 5.169199 5.395108 4.007491 1.804416 14 H 3.654595 4.771013 3.099653 1.805612 2.960235 15 H 3.108744 3.124528 1.805612 3.099653 3.792414 16 H 2.134337 1.804415 3.375504 4.127342 2.234683 11 12 13 14 15 11 H 0.000000 12 H 2.369698 0.000000 13 H 2.479610 4.289279 0.000000 14 H 3.576596 4.329707 3.124906 0.000000 15 H 4.330475 3.576067 4.771282 2.514895 0.000000 16 H 3.858938 3.097721 3.848042 3.792960 2.960738 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): 4.0774104 2.0954654 1.5625829 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 133.7571261104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.716329736860E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000092743 -0.000000188 -0.000067233 2 6 0.000320060 -0.000000932 0.000021531 3 6 0.000320182 0.000001421 0.000021347 4 6 -0.000092251 0.000000030 -0.000067587 5 6 -0.000245199 0.000000069 0.000049748 6 6 -0.000244375 -0.000000424 0.000049046 7 1 -0.000008343 -0.000000050 -0.000005208 8 1 0.000074632 0.000001043 -0.000062756 9 1 0.000074653 -0.000000940 -0.000062786 10 1 0.000003713 0.000000181 -0.000014545 11 1 -0.000032371 -0.000000056 0.000013312 12 1 -0.000032101 0.000000009 0.000013082 13 1 -0.000008406 0.000000036 -0.000005149 14 1 -0.000020446 -0.000001247 0.000065753 15 1 -0.000020471 0.000001227 0.000065785 16 1 0.000003466 -0.000000179 -0.000014341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320182 RMS 0.000089951 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 = 0.0006264679 Magnitude of analytic gradient = 0.0006232009 Magnitude of difference = 0.0000093145 Angle between gradients (degrees)= 0.7999 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001176 at pt 96 Maximum DWI gradient std dev = 0.872754403 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.18731 # OF POINTS ALONG THE PATH = 39 # 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 -0.826073 -1.505909 0.635473 2 6 0 2.215873 -0.662096 -0.423010 3 6 0 2.214860 0.665307 -0.423154 4 6 0 -0.828140 1.504685 0.635477 5 6 0 -1.494578 0.733074 -0.227022 6 6 0 -1.493296 -0.735212 -0.227236 7 1 0 -0.852982 -2.585256 0.605164 8 1 0 2.945529 -1.259813 0.106791 9 1 0 2.943603 1.264252 0.106518 10 1 0 -0.205598 1.117237 1.430347 11 1 0 -2.107289 1.183358 -1.014257 12 1 0 -2.104731 -1.186335 -1.014980 13 1 0 -0.856938 2.583992 0.605487 14 1 0 1.478681 1.258314 -0.952607 15 1 0 1.480598 -1.256341 -0.952332 16 1 0 -0.204729 -1.117608 1.430860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.329542 0.000000 3 C 3.883574 1.327404 0.000000 4 C 3.010595 3.883472 3.329430 0.000000 5 C 2.490752 3.968924 3.715237 1.335451 0.000000 6 C 1.335450 3.715051 3.968659 2.490752 1.468287 7 H 1.080107 3.764779 4.586420 4.090129 3.480732 8 H 3.816419 1.081828 2.126219 4.707711 4.878277 9 H 4.707871 2.126219 1.081829 3.816235 4.482282 10 H 2.810287 3.530508 3.081935 1.081431 2.134461 11 H 3.405184 4.737616 4.393034 2.112130 1.094490 12 H 2.112128 4.392365 4.736845 3.405185 2.162706 13 H 4.090128 4.586618 3.765022 1.080107 2.127335 14 H 3.933805 2.124123 1.083484 2.811430 3.105257 15 H 2.811431 1.083484 2.124123 3.933786 3.651783 16 H 1.081428 3.082798 3.531369 2.810284 2.799520 6 7 8 9 10 6 C 0.000000 7 H 2.127335 0.000000 8 H 4.482181 4.053870 0.000000 9 H 4.878045 5.429680 2.524066 0.000000 10 H 2.799521 3.848180 4.163145 3.419299 0.000000 11 H 2.162706 4.289319 5.723356 5.174378 3.097885 12 H 1.094488 2.479661 5.173866 5.722657 3.859116 13 H 3.480732 5.169249 5.429760 4.053985 1.804441 14 H 3.651432 4.757766 3.100795 1.807699 2.921501 15 H 3.105058 3.104417 1.807699 3.100796 3.762219 16 H 2.134459 1.804438 3.420162 4.164029 2.234845 11 12 13 14 15 11 H 0.000000 12 H 2.369695 0.000000 13 H 2.479662 4.289320 0.000000 14 H 3.587284 4.338322 3.104866 0.000000 15 H 4.339228 3.586559 4.758049 2.514656 0.000000 16 H 3.859116 3.097880 3.848176 3.762950 2.922187 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): 4.0889388 2.0697373 1.5465686 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 133.6062744245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.715725914723E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-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 -0.000106944 0.000021593 -0.000074664 2 6 0.000306229 -0.000272604 0.000020310 3 6 0.000306164 0.000273070 0.000020111 4 6 -0.000106506 -0.000022286 -0.000075355 5 6 -0.000213184 0.000019274 0.000062840 6 6 -0.000212376 -0.000018977 0.000061607 7 1 -0.000008323 0.000001327 -0.000004582 8 1 -0.000260472 0.000186665 -0.000297045 9 1 -0.000260308 -0.000187326 -0.000297167 10 1 -0.000009293 0.000002827 -0.000025619 11 1 -0.000018345 -0.000003675 0.000026071 12 1 -0.000018445 0.000003413 0.000025234 13 1 -0.000008356 -0.000001389 -0.000004455 14 1 0.000309722 -0.000180056 0.000293686 15 1 0.000309581 0.000180809 0.000293845 16 1 -0.000009145 -0.000002665 -0.000024816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309722 RMS 0.000163711 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 = 0.000000780 at pt 120 Maximum DWI gradient std dev = 0.587735619 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 -0.826013 -1.505910 0.635567 2 6 0 2.215333 -0.662097 -0.422902 3 6 0 2.214320 0.665307 -0.423045 4 6 0 -0.828081 1.504686 0.635572 5 6 0 -1.494062 0.733075 -0.227238 6 6 0 -1.492782 -0.735212 -0.227450 7 1 0 -0.852888 -2.585258 0.605229 8 1 0 2.945827 -1.259800 0.104102 9 1 0 2.943901 1.264239 0.103829 10 1 0 -0.206012 1.117241 1.430777 11 1 0 -2.106337 1.183360 -1.014770 12 1 0 -2.103788 -1.186336 -1.015488 13 1 0 -0.856841 2.583994 0.605551 14 1 0 1.477331 1.258303 -0.949759 15 1 0 1.479247 -1.256331 -0.949484 16 1 0 -0.205134 -1.117613 1.431284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.328988 0.000000 3 C 3.883100 1.327404 0.000000 4 C 3.010597 3.882999 3.328878 0.000000 5 C 2.490738 3.967922 3.714166 1.335424 0.000000 6 C 1.335424 3.713983 3.967659 2.490739 1.468288 7 H 1.080108 3.764250 4.585988 4.090132 3.480724 8 H 3.817041 1.081019 2.125800 4.708209 4.877905 9 H 4.708367 2.125800 1.081019 3.816859 4.481881 10 H 2.810282 3.530592 3.082029 1.081403 2.134401 11 H 3.405146 4.736333 4.391650 2.112065 1.094461 12 H 2.112065 4.390990 4.735570 3.405147 2.162693 13 H 4.090131 4.586183 3.764492 1.080108 2.127320 14 H 3.931860 2.123714 1.082693 2.808719 3.102753 15 H 2.808718 1.082693 2.123714 3.931842 3.649650 16 H 1.081402 3.082882 3.531444 2.810280 2.799478 6 7 8 9 10 6 C 0.000000 7 H 2.127320 0.000000 8 H 4.481782 4.054405 0.000000 9 H 4.877674 5.430067 2.524040 0.000000 10 H 2.799478 3.848178 4.164671 3.421162 0.000000 11 H 2.162693 4.289291 5.722348 5.173268 3.097790 12 H 1.094461 2.479608 5.172764 5.721656 3.859045 13 H 3.480724 5.169254 5.430147 4.054518 1.804423 14 H 3.649302 4.756140 3.099669 1.805799 2.918988 15 H 3.102557 3.101941 1.805799 3.099668 3.760263 16 H 2.134401 1.804421 3.422015 4.165546 2.234854 11 12 13 14 15 11 H 0.000000 12 H 2.369698 0.000000 13 H 2.479608 4.289293 0.000000 14 H 3.585041 4.336472 3.102387 0.000000 15 H 4.337369 3.584327 4.756420 2.514634 0.000000 16 H 3.859045 3.097790 3.848175 3.760988 2.919664 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): 4.0890616 2.0707007 1.5470886 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 133.6195511760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.715710420013E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099020 -0.000000194 -0.000053942 2 6 0.000309312 -0.000001020 0.000011970 3 6 0.000309508 0.000001504 0.000011670 4 6 -0.000098420 0.000000013 -0.000054363 5 6 -0.000227137 0.000000063 0.000046030 6 6 -0.000226108 -0.000000388 0.000045139 7 1 -0.000008705 -0.000000048 -0.000004243 8 1 0.000064900 0.000001088 -0.000057725 9 1 0.000064933 -0.000000999 -0.000057772 10 1 0.000001252 0.000000175 -0.000012049 11 1 -0.000028939 -0.000000043 0.000011645 12 1 -0.000028603 0.000000002 0.000011357 13 1 -0.000008784 0.000000032 -0.000004167 14 1 -0.000012549 -0.000001201 0.000059097 15 1 -0.000012585 0.000001195 0.000059149 16 1 0.000000947 -0.000000178 -0.000011797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309508 RMS 0.000085243 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 = 0.0005933664 Magnitude of analytic gradient = 0.0005905811 Magnitude of difference = 0.0000087685 Angle between gradients (degrees)= 0.8047 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868794001 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26098 NET REACTION COORDINATE UP TO THIS POINT = 10.44830 # OF POINTS ALONG THE PATH = 40 # 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 -0.831523 -1.505921 0.632943 2 6 0 2.232104 -0.662077 -0.422601 3 6 0 2.231104 0.665314 -0.422765 4 6 0 -0.833553 1.504687 0.632922 5 6 0 -1.506238 0.733072 -0.224690 6 6 0 -1.504892 -0.735226 -0.224959 7 1 0 -0.858643 -2.585285 0.602782 8 1 0 2.984703 -1.259792 0.073912 9 1 0 2.982802 1.264286 0.073600 10 1 0 -0.205489 1.117320 1.423502 11 1 0 -2.124679 1.183350 -1.007449 12 1 0 -2.121873 -1.186351 -1.008380 13 1 0 -0.862656 2.584010 0.603162 14 1 0 1.472204 1.258205 -0.919238 15 1 0 1.474093 -1.256234 -0.918922 16 1 0 -0.204843 -1.117696 1.424196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.348441 0.000000 3 C 3.899803 1.327391 0.000000 4 C 3.010608 3.899647 3.348305 0.000000 5 C 2.490756 3.995098 3.743201 1.335438 0.000000 6 C 1.335437 3.742934 3.994785 2.490756 1.468299 7 H 1.080126 3.781912 4.600508 4.090160 3.480745 8 H 3.864800 1.081755 2.126178 4.746990 4.922319 9 H 4.747208 2.126179 1.081756 3.864609 4.530193 10 H 2.810391 3.537826 3.090307 1.081450 2.134510 11 H 3.405190 4.767515 4.425275 2.112127 1.094500 12 H 2.112124 4.424377 4.766552 3.405191 2.162720 13 H 4.090158 4.600740 3.782231 1.080126 2.127324 14 H 3.918778 2.124048 1.083483 2.790424 3.103108 15 H 2.790429 1.083484 2.124049 3.918691 3.649887 16 H 1.081447 3.091433 3.538959 2.810388 2.799606 6 7 8 9 10 6 C 0.000000 7 H 2.127325 0.000000 8 H 4.530007 4.099749 0.000000 9 H 4.922051 5.464058 2.524079 0.000000 10 H 2.799607 3.848308 4.201117 3.465405 0.000000 11 H 2.162721 4.289324 5.765767 5.221262 3.097930 12 H 1.094499 2.479639 5.220524 5.764894 3.859207 13 H 3.480744 5.169297 5.464164 4.099958 1.804441 14 H 3.649506 4.745715 3.100696 1.807670 2.884949 15 H 3.102804 3.086036 1.807670 3.100697 3.733860 16 H 2.134507 1.804437 3.466506 4.202265 2.235016 11 12 13 14 15 11 H 0.000000 12 H 2.369703 0.000000 13 H 2.479640 4.289326 0.000000 14 H 3.598742 4.347550 3.086588 0.000000 15 H 4.348629 3.597758 4.746010 2.514441 0.000000 16 H 3.859207 3.097925 3.848304 3.734846 2.885866 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): 4.0997331 2.0440993 1.5306925 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 133.4584847734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= 0.000408 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=895192. 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) = 0.715157052089E-01 A.U. after 11 cycles NFock= 10 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 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 -0.000109502 0.000017355 -0.000057828 2 6 0.000292508 -0.000245307 0.000010282 3 6 0.000292694 0.000245770 0.000009995 4 6 -0.000108965 -0.000018188 -0.000058674 5 6 -0.000195626 0.000015642 0.000055258 6 6 -0.000194604 -0.000015181 0.000053694 7 1 -0.000008582 0.000001079 -0.000003625 8 1 -0.000246350 0.000167892 -0.000253857 9 1 -0.000246303 -0.000168649 -0.000254065 10 1 -0.000009466 0.000002219 -0.000020426 11 1 -0.000016708 -0.000002975 0.000021572 12 1 -0.000016817 0.000002664 0.000020532 13 1 -0.000008628 -0.000001150 -0.000003462 14 1 0.000292833 -0.000161621 0.000249894 15 1 0.000292817 0.000162474 0.000250147 16 1 -0.000009300 -0.000002024 -0.000019438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292833 RMS 0.000148918 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573374817 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 -0.831454 -1.505923 0.633018 2 6 0 2.231603 -0.662078 -0.422485 3 6 0 2.230603 0.665314 -0.422649 4 6 0 -0.833486 1.504689 0.632998 5 6 0 -1.505772 0.733073 -0.224892 6 6 0 -1.504429 -0.735226 -0.225159 7 1 0 -0.858544 -2.585288 0.602827 8 1 0 2.984979 -1.259781 0.071271 9 1 0 2.983077 1.264273 0.070960 10 1 0 -0.205842 1.117326 1.423883 11 1 0 -2.123828 1.183352 -1.007921 12 1 0 -2.121034 -1.186351 -1.008845 13 1 0 -0.862554 2.584014 0.603204 14 1 0 1.470951 1.258199 -0.916423 15 1 0 1.472841 -1.256228 -0.916107 16 1 0 -0.205186 -1.117703 1.424570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.347907 0.000000 3 C 3.899346 1.327392 0.000000 4 C 3.010613 3.899191 3.347773 0.000000 5 C 2.490746 3.994178 3.742218 1.335415 0.000000 6 C 1.335416 3.741954 3.993867 2.490746 1.468300 7 H 1.080127 3.781403 4.600091 4.090165 3.480739 8 H 3.865399 1.081027 2.125801 4.747474 4.921993 9 H 4.747689 2.125801 1.081027 3.865209 4.529842 10 H 2.810391 3.537865 3.090349 1.081428 2.134462 11 H 3.405159 4.766353 4.424022 2.112073 1.094477 12 H 2.112073 4.423135 4.765399 3.405161 2.162711 13 H 4.090164 4.600321 3.781719 1.080127 2.127312 14 H 3.916913 2.123683 1.082772 2.787812 3.100782 15 H 2.787815 1.082772 2.123682 3.916827 3.647907 16 H 1.081426 3.091463 3.538987 2.810389 2.799575 6 7 8 9 10 6 C 0.000000 7 H 2.127312 0.000000 8 H 4.529659 4.100267 0.000000 9 H 4.921727 5.464436 2.524055 0.000000 10 H 2.799575 3.848312 4.202563 3.467160 0.000000 11 H 2.162710 4.289301 5.764847 5.220250 3.097854 12 H 1.094477 2.479595 5.219522 5.763982 3.859152 13 H 3.480739 5.169304 5.464542 4.100473 1.804427 14 H 3.647530 4.744161 3.099684 1.805959 2.882449 15 H 3.100482 3.083653 1.805959 3.099684 3.731928 16 H 2.134461 1.804424 3.468249 4.203700 2.235029 11 12 13 14 15 11 H 0.000000 12 H 2.369705 0.000000 13 H 2.479595 4.289303 0.000000 14 H 3.596722 4.345886 3.084201 0.000000 15 H 4.346954 3.595750 4.744452 2.514427 0.000000 16 H 3.859152 3.097853 3.848308 3.732907 2.883354 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): 4.0998633 2.0449786 1.5311659 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 133.4706991569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.715144504591E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-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 -0.000103917 -0.000000150 -0.000040231 2 6 0.000295369 -0.000000993 0.000002725 3 6 0.000295666 0.000001478 0.000002264 4 6 -0.000103163 -0.000000061 -0.000040741 5 6 -0.000207176 0.000000043 0.000041526 6 6 -0.000205869 -0.000000337 0.000040381 7 1 -0.000008969 -0.000000040 -0.000003223 8 1 0.000055744 0.000001042 -0.000051629 9 1 0.000055793 -0.000000968 -0.000051702 10 1 -0.000001061 0.000000150 -0.000009479 11 1 -0.000025345 -0.000000028 0.000009843 12 1 -0.000024918 -0.000000005 0.000009475 13 1 -0.000009069 0.000000022 -0.000003122 14 1 -0.000005792 -0.000001084 0.000051497 15 1 -0.000005845 0.000001093 0.000051576 16 1 -0.000001447 -0.000000160 -0.000009160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295666 RMS 0.000079949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005559967 Magnitude of analytic gradient = 0.0005539030 Magnitude of difference = 0.0000076763 Angle between gradients (degrees)= 0.7625 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 120 Maximum DWI gradient std dev = 0.854484624 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26097 NET REACTION COORDINATE UP TO THIS POINT = 10.70927 # OF POINTS ALONG THE PATH = 41 # 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 -0.837740 -1.505930 0.630930 2 6 0 2.249053 -0.662058 -0.422644 3 6 0 2.248075 0.665323 -0.422842 4 6 0 -0.839717 1.504682 0.630875 5 6 0 -1.517873 0.733070 -0.222400 6 6 0 -1.516437 -0.735241 -0.222748 7 1 0 -0.864990 -2.585311 0.600845 8 1 0 3.021915 -1.259766 0.041543 9 1 0 3.020055 1.264310 0.041168 10 1 0 -0.206872 1.117396 1.417689 11 1 0 -2.141318 1.183349 -1.001193 12 1 0 -2.138162 -1.186369 -1.002420 13 1 0 -0.869084 2.584021 0.601307 14 1 0 1.469111 1.258128 -0.887285 15 1 0 1.470957 -1.256149 -0.886901 16 1 0 -0.206544 -1.117783 1.418639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.369040 0.000000 3 C 3.917528 1.327381 0.000000 4 C 3.010612 3.917290 3.368873 0.000000 5 C 2.490757 4.021966 3.771887 1.335424 0.000000 6 C 1.335423 3.771502 4.021588 2.490758 1.468311 7 H 1.080144 3.800487 4.615813 4.090181 3.480752 8 H 3.912148 1.081684 2.126135 4.785571 4.964950 9 H 4.785878 2.126137 1.081686 3.911953 4.576513 10 H 2.810485 3.547513 3.101401 1.081462 2.134555 11 H 3.405196 4.797458 4.457534 2.112123 1.094510 12 H 2.112119 4.456310 4.796222 3.405197 2.162738 13 H 4.090178 4.616090 3.800916 1.080144 2.127309 14 H 3.907243 2.123985 1.083471 2.774218 3.104807 15 H 2.774217 1.083472 2.123986 3.907050 3.651254 16 H 1.081458 3.102897 3.549038 2.810481 2.799687 6 7 8 9 10 6 C 0.000000 7 H 2.127309 0.000000 8 H 4.576201 4.144625 0.000000 9 H 4.964637 5.497854 2.524077 0.000000 10 H 2.799689 3.848427 4.239073 3.511332 0.000000 11 H 2.162739 4.289327 5.806469 5.266198 3.097970 12 H 1.094508 2.479609 5.265134 5.805352 3.859294 13 H 3.480752 5.169334 5.497992 4.144972 1.804437 14 H 3.650839 4.736515 3.100599 1.807620 2.853354 15 H 3.104347 3.071923 1.807621 3.100602 3.709442 16 H 2.134551 1.804432 3.512762 4.240606 2.235180 11 12 13 14 15 11 H 0.000000 12 H 2.369720 0.000000 13 H 2.479610 4.289329 0.000000 14 H 3.612999 4.359041 3.072630 0.000000 15 H 4.360360 3.611641 4.736820 2.514277 0.000000 16 H 3.859293 3.097964 3.848421 3.710802 2.854588 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): 4.1095141 2.0176628 1.5144838 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 133.2998396167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.714642576224E-01 A.U. after 11 cycles NFock= 10 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 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 -0.000109104 0.000013084 -0.000041916 2 6 0.000274241 -0.000218665 0.000001705 3 6 0.000274769 0.000219132 0.000001290 4 6 -0.000108405 -0.000014099 -0.000042981 5 6 -0.000176806 0.000012008 0.000047099 6 6 -0.000175469 -0.000011344 0.000045072 7 1 -0.000008611 0.000000831 -0.000002721 8 1 -0.000228954 0.000149406 -0.000214310 9 1 -0.000229073 -0.000150315 -0.000214635 10 1 -0.000009251 0.000001662 -0.000015590 11 1 -0.000015106 -0.000002305 0.000017172 12 1 -0.000015213 0.000001931 0.000015862 13 1 -0.000008675 -0.000000914 -0.000002509 14 1 0.000272289 -0.000143812 0.000210220 15 1 0.000272445 0.000144824 0.000210596 16 1 -0.000009077 -0.000001425 -0.000014354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274769 RMS 0.000134080 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543094897 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 -0.837668 -1.505933 0.630986 2 6 0 2.248600 -0.662058 -0.422528 3 6 0 2.247622 0.665323 -0.422725 4 6 0 -0.839648 1.504685 0.630932 5 6 0 -1.517461 0.733070 -0.222585 6 6 0 -1.516029 -0.735241 -0.222930 7 1 0 -0.864891 -2.585315 0.600872 8 1 0 3.022157 -1.259757 0.038997 9 1 0 3.020297 1.264299 0.038622 10 1 0 -0.207166 1.117404 1.418019 11 1 0 -2.140576 1.183349 -1.001616 12 1 0 -2.137434 -1.186369 -1.002835 13 1 0 -0.868982 2.584026 0.601331 14 1 0 1.467985 1.258125 -0.884558 15 1 0 1.469832 -1.256144 -0.884175 16 1 0 -0.206824 -1.117791 1.418960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.368540 0.000000 3 C 3.917100 1.327381 0.000000 4 C 3.010618 3.916865 3.368376 0.000000 5 C 2.490750 4.021142 3.771008 1.335407 0.000000 6 C 1.335407 3.770627 4.020767 2.490751 1.468312 7 H 1.080145 3.800012 4.615423 4.090188 3.480748 8 H 3.912710 1.081036 2.125800 4.786028 4.964667 9 H 4.786331 2.125800 1.081036 3.912517 4.576208 10 H 2.810489 3.547518 3.101403 1.081446 2.134518 11 H 3.405172 4.796430 4.456428 2.112081 1.094492 12 H 2.112081 4.455217 4.795207 3.405175 2.162731 13 H 4.090186 4.615698 3.800438 1.080145 2.127299 14 H 3.905499 2.123660 1.082838 2.771764 3.102706 15 H 2.771761 1.082837 2.123660 3.905307 3.649465 16 H 1.081444 3.102883 3.549029 2.810487 2.799666 6 7 8 9 10 6 C 0.000000 7 H 2.127300 0.000000 8 H 4.575900 4.145112 0.000000 9 H 4.964355 5.498212 2.524056 0.000000 10 H 2.799666 3.848436 4.240416 3.512952 0.000000 11 H 2.162730 4.289309 5.805640 5.265288 3.097912 12 H 1.094492 2.479575 5.264236 5.804532 3.859254 13 H 3.480748 5.169342 5.498350 4.145457 1.804427 14 H 3.649055 4.735065 3.099699 1.806093 2.850929 15 H 3.102249 3.069689 1.806093 3.099698 3.707580 16 H 2.134518 1.804424 3.514367 4.241933 2.235196 11 12 13 14 15 11 H 0.000000 12 H 2.369721 0.000000 13 H 2.479574 4.289312 0.000000 14 H 3.611234 4.357590 3.070390 0.000000 15 H 4.358895 3.609891 4.735365 2.514270 0.000000 16 H 3.859253 3.097911 3.848431 3.708930 2.852148 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): 4.1096476 2.0184440 1.5149034 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 133.3108475138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.714632526429E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-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 -0.000105785 -0.000000094 -0.000027717 2 6 0.000277003 -0.000000895 -0.000004743 3 6 0.000277443 0.000001390 -0.000005427 4 6 -0.000104797 -0.000000156 -0.000028360 5 6 -0.000185827 0.000000024 0.000036469 6 6 -0.000184124 -0.000000287 0.000034963 7 1 -0.000008995 -0.000000031 -0.000002283 8 1 0.000047604 0.000000946 -0.000045557 9 1 0.000047676 -0.000000886 -0.000045667 10 1 -0.000002932 0.000000119 -0.000007110 11 1 -0.000021793 -0.000000014 0.000008072 12 1 -0.000021237 -0.000000012 0.000007591 13 1 -0.000009125 0.000000011 -0.000002149 14 1 -0.000000799 -0.000000940 0.000044249 15 1 -0.000000874 0.000000965 0.000044365 16 1 -0.000003436 -0.000000138 -0.000006696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277443 RMS 0.000073946 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 = 0.0005137743 Magnitude of analytic gradient = 0.0005123096 Magnitude of difference = 0.0000064971 Angle between gradients (degrees)= 0.7069 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847811330 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.97028 # OF POINTS ALONG THE PATH = 42 # 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 -0.844668 -1.505935 0.629443 2 6 0 2.266575 -0.662036 -0.423108 3 6 0 2.265633 0.665335 -0.423360 4 6 0 -0.846568 1.504669 0.629339 5 6 0 -1.529402 0.733067 -0.220186 6 6 0 -1.527833 -0.735255 -0.220651 7 1 0 -0.871963 -2.585332 0.599358 8 1 0 3.057395 -1.259739 0.009650 9 1 0 3.055603 1.264327 0.009170 10 1 0 -0.209666 1.117462 1.412921 11 1 0 -2.157132 1.183353 -0.995539 12 1 0 -2.153457 -1.186389 -0.997208 13 1 0 -0.876176 2.584024 0.599945 14 1 0 1.468877 1.258078 -0.856638 15 1 0 1.470652 -1.256076 -0.856145 16 1 0 -0.209809 -1.117868 1.414250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.391145 0.000000 3 C 3.936595 1.327372 0.000000 4 C 3.010605 3.936231 3.390936 0.000000 5 C 2.490755 4.049312 3.801072 1.335411 0.000000 6 C 1.335411 3.800510 4.048843 2.490756 1.468323 7 H 1.080162 3.820330 4.632203 4.090190 3.480755 8 H 3.958643 1.081630 2.126099 4.823577 5.006276 9 H 4.824024 2.126102 1.081632 3.958449 4.621376 10 H 2.810565 3.559408 3.115037 1.081469 2.134596 11 H 3.405202 4.827248 4.489608 2.112119 1.094520 12 H 2.112115 4.487897 4.825613 3.405203 2.162758 13 H 4.090187 4.632540 3.820927 1.080161 2.127290 14 H 3.898807 2.123937 1.083463 2.762286 3.109724 15 H 2.762266 1.083465 2.123939 3.898446 3.655333 16 H 1.081463 3.117073 3.561522 2.810560 2.799762 6 7 8 9 10 6 C 0.000000 7 H 2.127291 0.000000 8 H 4.620870 4.188652 0.000000 9 H 5.005900 5.531183 2.524067 0.000000 10 H 2.799765 3.848533 4.277142 3.557256 0.000000 11 H 2.162759 4.289329 5.845545 5.309295 3.098006 12 H 1.094517 2.479575 5.307741 5.844067 3.859375 13 H 3.480754 5.169359 5.531360 4.189213 1.804431 14 H 3.654877 4.729826 3.100522 1.807584 2.826337 15 H 3.109023 3.061578 1.807586 3.100528 3.688606 16 H 2.134591 1.804424 3.559165 4.279255 2.235331 11 12 13 14 15 11 H 0.000000 12 H 2.369746 0.000000 13 H 2.479576 4.289331 0.000000 14 H 3.629438 4.372240 3.062522 0.000000 15 H 4.373907 3.627523 4.730134 2.514154 0.000000 16 H 3.859374 3.097998 3.848525 3.690534 2.828029 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): 4.1182414 1.9907129 1.4980908 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 133.1321184344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.714181461820E-01 A.U. after 11 cycles NFock= 10 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 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 -0.000105557 0.000009165 -0.000028129 2 6 0.000251681 -0.000197258 -0.000004537 3 6 0.000252702 0.000197747 -0.000005142 4 6 -0.000104589 -0.000010429 -0.000029522 5 6 -0.000157182 0.000008761 0.000039022 6 6 -0.000155357 -0.000007838 0.000036317 7 1 -0.000008369 0.000000600 -0.000001951 8 1 -0.000214732 0.000134426 -0.000182183 9 1 -0.000215091 -0.000135592 -0.000182671 10 1 -0.000008743 0.000001201 -0.000011454 11 1 -0.000013486 -0.000001732 0.000013253 12 1 -0.000013566 0.000001276 0.000011566 13 1 -0.000008461 -0.000000698 -0.000001671 14 1 0.000254464 -0.000129572 0.000178214 15 1 0.000254870 0.000130855 0.000178764 16 1 -0.000008582 -0.000000911 -0.000009876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254870 RMS 0.000121189 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579869267 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 -0.844595 -1.505939 0.629487 2 6 0 2.266163 -0.662037 -0.422994 3 6 0 2.265220 0.665335 -0.423246 4 6 0 -0.846498 1.504673 0.629385 5 6 0 -1.529034 0.733068 -0.220356 6 6 0 -1.527471 -0.735255 -0.220817 7 1 0 -0.871866 -2.585337 0.599374 8 1 0 3.057591 -1.259732 0.007196 9 1 0 3.055799 1.264317 0.006716 10 1 0 -0.209916 1.117471 1.413213 11 1 0 -2.156475 1.183353 -0.995924 12 1 0 -2.152820 -1.186389 -0.997581 13 1 0 -0.876075 2.584030 0.599957 14 1 0 1.467876 1.258077 -0.854003 15 1 0 1.469652 -1.256073 -0.853510 16 1 0 -0.210040 -1.117878 1.414530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.390678 0.000000 3 C 3.936194 1.327373 0.000000 4 C 3.010613 3.935834 3.390473 0.000000 5 C 2.490751 4.048567 3.800279 1.335399 0.000000 6 C 1.335399 3.799722 4.048103 2.490752 1.468324 7 H 1.080163 3.819888 4.631839 4.090199 3.480752 8 H 3.959156 1.081046 2.125797 4.823999 5.006013 9 H 4.824441 2.125797 1.081046 3.958966 4.621091 10 H 2.810574 3.559392 3.115013 1.081457 2.134570 11 H 3.405185 4.826328 4.488618 2.112088 1.094507 12 H 2.112088 4.486926 4.824710 3.405189 2.162753 13 H 4.090196 4.632173 3.820480 1.080162 2.127282 14 H 3.897185 2.123645 1.082891 2.759996 3.107832 15 H 2.759973 1.082891 2.123644 3.896825 3.653722 16 H 1.081454 3.117028 3.561486 2.810571 2.799750 6 7 8 9 10 6 C 0.000000 7 H 2.127283 0.000000 8 H 4.620591 4.189098 0.000000 9 H 5.005639 5.531513 2.524049 0.000000 10 H 2.799750 3.848546 4.278385 3.558749 0.000000 11 H 2.162752 4.289315 5.844776 5.308451 3.097963 12 H 1.094507 2.479549 5.306915 5.843311 3.859349 13 H 3.480752 5.169369 5.531690 4.189655 1.804424 14 H 3.653273 4.728481 3.099713 1.806205 2.824009 15 H 3.107136 3.059497 1.806206 3.099712 3.686827 16 H 2.134569 1.804420 3.560636 4.280479 2.235350 11 12 13 14 15 11 H 0.000000 12 H 2.369745 0.000000 13 H 2.479548 4.289319 0.000000 14 H 3.627899 4.370981 3.060434 0.000000 15 H 4.372628 3.626005 4.728782 2.514151 0.000000 16 H 3.859348 3.097961 3.848539 3.688741 2.825680 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): 4.1183709 1.9914109 1.4984658 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 133.1420864172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.714173167696E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000104278 -0.000000064 -0.000017155 2 6 0.000254512 -0.000000793 -0.000009903 3 6 0.000255160 0.000001315 -0.000010904 4 6 -0.000102927 -0.000000241 -0.000018007 5 6 -0.000163865 0.000000007 0.000031198 6 6 -0.000161570 -0.000000241 0.000029154 7 1 -0.000008749 -0.000000025 -0.000001499 8 1 0.000040493 0.000000854 -0.000040148 9 1 0.000040598 -0.000000810 -0.000040310 10 1 -0.000004254 0.000000090 -0.000005086 11 1 -0.000018436 -0.000000003 0.000006448 12 1 -0.000017685 -0.000000014 0.000005797 13 1 -0.000008923 0.000000000 -0.000001314 14 1 0.000002486 -0.000000818 0.000038043 15 1 0.000002375 0.000000863 0.000038212 16 1 -0.000004938 -0.000000120 -0.000004528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255160 RMS 0.000067298 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 = 0.0004672856 Magnitude of analytic gradient = 0.0004662532 Magnitude of difference = 0.0000055939 Angle between gradients (degrees)= 0.6749 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860175628 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 11.23135 # OF POINTS ALONG THE PATH = 43 # 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 -0.852232 -1.505940 0.628476 2 6 0 2.284491 -0.662013 -0.423932 3 6 0 2.283609 0.665353 -0.424276 4 6 0 -0.854009 1.504649 0.628295 5 6 0 -1.540746 0.733065 -0.218075 6 6 0 -1.538971 -0.735269 -0.218723 7 1 0 -0.879469 -2.585353 0.598297 8 1 0 3.091391 -1.259713 -0.022038 9 1 0 3.089713 1.264338 -0.022691 10 1 0 -0.213726 1.117515 1.409155 11 1 0 -2.172088 1.183363 -0.990496 12 1 0 -2.167606 -1.186409 -0.992855 13 1 0 -0.883864 2.584019 0.599080 14 1 0 1.470910 1.258054 -0.826918 15 1 0 1.472567 -1.256005 -0.826244 16 1 0 -0.214604 -1.117956 1.411074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.414500 0.000000 3 C 3.956804 1.327365 0.000000 4 C 3.010589 3.956234 3.414230 0.000000 5 C 2.490751 4.076893 3.830509 1.335400 0.000000 6 C 1.335399 3.829666 4.076287 2.490752 1.468335 7 H 1.080178 3.841202 4.649495 4.090191 3.480754 8 H 4.004492 1.081597 2.126072 4.861153 5.046413 9 H 4.861830 2.126077 1.081600 4.004307 4.664931 10 H 2.810635 3.573236 3.130910 1.081470 2.134635 11 H 3.405208 4.856697 4.521303 2.112118 1.094530 12 H 2.112113 4.518831 4.854443 3.405210 2.162780 13 H 4.090187 4.649919 3.842060 1.080178 2.127268 14 H 3.892920 2.123904 1.083464 2.753852 3.117110 15 H 2.753792 1.083468 2.123908 3.892281 3.661465 16 H 1.081463 3.133785 3.576278 2.810629 2.799832 6 7 8 9 10 6 C 0.000000 7 H 2.127269 0.000000 8 H 4.664116 4.232005 0.000000 9 H 5.045947 5.564185 2.524052 0.000000 10 H 2.799835 3.848628 4.315475 3.603394 0.000000 11 H 2.162781 4.289330 5.883090 5.350678 3.098039 12 H 1.094527 2.479537 5.348355 5.881053 3.859452 13 H 3.480753 5.169374 5.564415 4.232903 1.804422 14 H 3.660960 4.725177 3.100474 1.807580 2.803172 15 H 3.116025 3.054268 1.807582 3.100482 3.670721 16 H 2.134628 1.804413 3.606037 4.318509 2.235472 11 12 13 14 15 11 H 0.000000 12 H 2.369778 0.000000 13 H 2.479538 4.289333 0.000000 14 H 3.647434 4.386540 3.055587 0.000000 15 H 4.388737 3.644648 4.725474 2.514060 0.000000 16 H 3.859450 3.098028 3.848618 3.673552 2.805565 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): 4.1259362 1.9635676 1.4816734 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 132.9577578226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000001 -0.000199 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.713771813868E-01 A.U. after 11 cycles NFock= 10 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 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 -0.000099430 0.000005741 -0.000016715 2 6 0.000225924 -0.000182795 -0.000008433 3 6 0.000227721 0.000183333 -0.000009328 4 6 -0.000098010 -0.000007355 -0.000018620 5 6 -0.000137362 0.000006066 0.000031497 6 6 -0.000134744 -0.000004805 0.000027753 7 1 -0.000007888 0.000000398 -0.000001340 8 1 -0.000206954 0.000124138 -0.000157820 9 1 -0.000207696 -0.000125762 -0.000158556 10 1 -0.000008033 0.000000845 -0.000008126 11 1 -0.000011851 -0.000001285 0.000009985 12 1 -0.000011846 0.000000719 0.000007750 13 1 -0.000008028 -0.000000514 -0.000000957 14 1 0.000242664 -0.000119908 0.000154075 15 1 0.000243475 0.000121675 0.000154892 16 1 -0.000007941 -0.000000490 -0.000006057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243475 RMS 0.000111080 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575198662 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 -0.852155 -1.505945 0.628512 2 6 0 2.284100 -0.662013 -0.423819 3 6 0 2.283217 0.665352 -0.424162 4 6 0 -0.853937 1.504654 0.628334 5 6 0 -1.540403 0.733065 -0.218238 6 6 0 -1.538636 -0.735269 -0.218880 7 1 0 -0.879372 -2.585358 0.598307 8 1 0 3.091536 -1.259708 -0.024455 9 1 0 3.089857 1.264327 -0.025108 10 1 0 -0.213949 1.117526 1.409428 11 1 0 -2.171478 1.183363 -0.990864 12 1 0 -2.167026 -1.186408 -0.993202 13 1 0 -0.883761 2.584025 0.599085 14 1 0 1.470000 1.258056 -0.824320 15 1 0 1.471658 -1.256003 -0.823646 16 1 0 -0.214798 -1.117967 1.411328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.414047 0.000000 3 C 3.956414 1.327366 0.000000 4 C 3.010599 3.955849 3.413782 0.000000 5 C 2.490750 4.076191 3.829760 1.335391 0.000000 6 C 1.335392 3.828926 4.075591 2.490751 1.468335 7 H 1.080179 3.840776 4.649144 4.090202 3.480753 8 H 4.004959 1.081057 2.125795 4.861541 5.046142 9 H 4.862210 2.125794 1.081057 4.004779 4.664638 10 H 2.810647 3.573206 3.130871 1.081462 2.134616 11 H 3.405197 4.855835 4.520376 2.112095 1.094521 12 H 2.112095 4.517932 4.853606 3.405202 2.162777 13 H 4.090197 4.649563 3.841626 1.080179 2.127263 14 H 3.891379 2.123635 1.082934 2.751672 3.115362 15 H 2.751607 1.082935 2.123634 3.890740 3.659975 16 H 1.081458 3.133712 3.576218 2.810643 2.799827 6 7 8 9 10 6 C 0.000000 7 H 2.127264 0.000000 8 H 4.663832 4.232410 0.000000 9 H 5.045679 5.564486 2.524036 0.000000 10 H 2.799827 3.848644 4.316653 3.604799 0.000000 11 H 2.162775 4.289319 5.882335 5.349850 3.098009 12 H 1.094521 2.479519 5.347552 5.880317 3.859437 13 H 3.480753 5.169385 5.564716 4.233304 1.804417 14 H 3.659480 4.723903 3.099726 1.806299 2.800904 15 H 3.114285 3.052291 1.806301 3.099725 3.668995 16 H 2.134615 1.804411 3.607410 4.319655 2.235494 11 12 13 14 15 11 H 0.000000 12 H 2.369776 0.000000 13 H 2.479518 4.289325 0.000000 14 H 3.646050 4.385418 3.053599 0.000000 15 H 4.387586 3.643297 4.724190 2.514060 0.000000 16 H 3.859435 3.098006 3.848635 3.671805 2.803265 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): 4.1260566 1.9642163 1.4820235 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 132.9670621285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.713764573211E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000099981 -0.000000082 -0.000008543 2 6 0.000229047 -0.000000736 -0.000012928 3 6 0.000230022 0.000001322 -0.000014410 4 6 -0.000098044 -0.000000309 -0.000009738 5 6 -0.000142054 -0.000000004 0.000026048 6 6 -0.000138821 -0.000000205 0.000023154 7 1 -0.000008267 -0.000000023 -0.000000881 8 1 0.000034192 0.000000808 -0.000035542 9 1 0.000034351 -0.000000784 -0.000035782 10 1 -0.000005052 0.000000065 -0.000003437 11 1 -0.000015362 0.000000004 0.000005032 12 1 -0.000014304 -0.000000012 0.000004113 13 1 -0.000008507 -0.000000009 -0.000000620 14 1 0.000004480 -0.000000749 0.000032968 15 1 0.000004317 0.000000826 0.000033217 16 1 -0.000006019 -0.000000111 -0.000002651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230022 RMS 0.000060212 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 = 0.0004179507 Magnitude of analytic gradient = 0.0004171588 Magnitude of difference = 0.0000051464 Angle between gradients (degrees)= 0.6978 Pt 44 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 = 0.867642459 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 11.49248 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 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 -0.334767 -1.405723 0.509325 2 6 0 1.467604 -0.697277 -0.243216 3 6 0 1.466474 0.699387 -0.243253 4 6 0 -0.336884 1.405258 0.509390 5 6 0 -1.235943 0.698866 -0.283010 6 6 0 -1.234729 -0.700571 -0.283063 7 1 0 -0.232449 -2.477739 0.401205 8 1 0 2.021793 -1.242934 0.510921 9 1 0 2.019864 1.245887 0.510780 10 1 0 -0.051595 1.044063 1.493356 11 1 0 -1.826501 1.224258 -1.032815 12 1 0 -1.824638 -1.226773 -1.032811 13 1 0 -0.235867 2.477363 0.401420 14 1 0 1.328586 1.241363 -1.171616 15 1 0 1.330593 -1.240074 -1.171260 16 1 0 -0.050270 -1.044685 1.493601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.077680 0.000000 3 C 2.870946 1.396665 0.000000 4 C 2.810982 2.871105 2.077697 0.000000 5 C 2.422645 3.043019 2.702710 1.391113 0.000000 6 C 1.391061 2.702629 3.042691 2.422524 1.399437 7 H 1.082302 2.544702 3.660027 3.885907 3.400877 8 H 2.362176 1.083322 2.156331 3.546304 3.874758 9 H 3.546171 2.156244 1.083267 2.362131 3.395529 10 H 2.655175 2.890659 2.332197 1.086297 2.162711 11 H 3.394152 3.894469 3.426745 2.151770 1.089497 12 H 2.151726 3.426760 3.894216 3.394021 2.148685 13 H 3.885844 3.660015 2.544556 1.082253 2.152127 14 H 3.549559 2.153968 1.083794 2.372010 2.767803 15 H 2.371756 1.083820 2.154337 3.550047 3.337001 16 H 1.086318 2.332631 2.891186 2.655755 2.757197 6 7 8 9 10 6 C 0.000000 7 H 2.152003 0.000000 8 H 3.395512 2.572623 0.000000 9 H 3.874437 4.353196 2.488822 0.000000 10 H 2.756668 3.691692 3.239516 2.301549 0.000000 11 H 2.148787 4.278107 4.824885 4.144596 3.092620 12 H 1.089497 2.481206 4.144683 4.824616 3.831696 13 H 3.400809 4.955103 4.353116 2.572317 1.811251 14 H 3.336348 4.329240 3.079479 1.818885 3.007640 15 H 2.767821 2.539205 1.818652 3.079668 3.771988 16 H 2.162844 1.811122 2.301826 3.240079 2.088748 11 12 13 14 15 11 H 0.000000 12 H 2.451032 0.000000 13 H 2.481415 4.278064 0.000000 14 H 3.158185 4.006717 2.539616 0.000000 15 H 4.007410 3.158295 4.329717 2.481437 0.000000 16 H 3.832215 3.092619 3.692171 3.772351 3.007730 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): 4.4145848 3.9042045 2.4732365 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 144.1598390127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.002147 -0.000022 0.000327 Rot= 0.999953 -0.000004 0.009666 0.000005 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.111555295989 A.U. after 17 cycles NFock= 16 Conv=0.38D-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=1.57D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015855237 0.003645937 -0.003196987 2 6 -0.014031480 -0.007907389 0.005696588 3 6 -0.014028861 0.007809316 0.005630657 4 6 0.015848092 -0.003689316 -0.003239792 5 6 -0.002120881 -0.005714183 -0.002601067 6 6 -0.002221648 0.005744705 -0.002611538 7 1 0.000258262 0.000212151 -0.000164325 8 1 0.000795915 0.000353053 -0.000490162 9 1 0.000805043 -0.000326251 -0.000489036 10 1 -0.001145077 0.000437305 0.000493623 11 1 -0.000431558 0.000172038 0.000559107 12 1 -0.000421032 -0.000183275 0.000545018 13 1 0.000244632 -0.000198930 -0.000158346 14 1 0.000862949 -0.000318303 -0.000212543 15 1 0.000864713 0.000374843 -0.000220831 16 1 -0.001134307 -0.000411701 0.000459635 ------------------------------------------------------------------- Cartesian Forces: Max 0.015855237 RMS 0.005059514 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 = 0.000017916 at pt 47 Maximum DWI gradient std dev = 0.032771497 at pt 1 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.26127 # 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 -0.317459 -1.401696 0.505524 2 6 0 1.452142 -0.705837 -0.236917 3 6 0 1.451019 0.707893 -0.236997 4 6 0 -0.319565 1.401228 0.505582 5 6 0 -1.238202 0.692689 -0.285802 6 6 0 -1.237061 -0.694395 -0.285856 7 1 0 -0.229511 -2.475471 0.399124 8 1 0 2.033672 -1.239445 0.505518 9 1 0 2.031763 1.242513 0.505317 10 1 0 -0.066343 1.049238 1.502012 11 1 0 -1.832779 1.226989 -1.025568 12 1 0 -1.830826 -1.229557 -1.025659 13 1 0 -0.233060 2.475128 0.399362 14 1 0 1.340005 1.238059 -1.176004 15 1 0 1.342020 -1.236420 -1.175795 16 1 0 -0.064899 -1.049627 1.502080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.041305 0.000000 3 C 2.851178 1.413731 0.000000 4 C 2.802924 2.851310 2.041348 0.000000 5 C 2.420828 3.032526 2.689706 1.404355 0.000000 6 C 1.404359 2.689673 3.032256 2.420704 1.387084 7 H 1.082612 2.522718 3.655494 3.879205 3.394675 8 H 2.356723 1.083570 2.164011 3.537072 3.881300 9 H 3.537045 2.164010 1.083565 2.356679 3.408937 10 H 2.657654 2.899992 2.333036 1.086687 2.167178 11 H 3.398590 3.892106 3.416815 2.159767 1.089152 12 H 2.159729 3.416764 3.891813 3.398476 2.143273 13 H 3.879195 3.655584 2.522735 1.082602 2.157974 14 H 3.541613 2.161756 1.084035 2.368233 2.781553 15 H 2.368126 1.084038 2.161846 3.541904 3.342319 16 H 1.086676 2.333177 2.900220 2.657922 2.758410 6 7 8 9 10 6 C 0.000000 7 H 2.157913 0.000000 8 H 3.408966 2.580906 0.000000 9 H 3.881080 4.352935 2.481959 0.000000 10 H 2.758135 3.696830 3.262075 2.330838 0.000000 11 H 2.143308 4.278834 4.834973 4.156745 3.088778 12 H 1.089158 2.479217 4.156795 4.834730 3.833462 13 H 3.394616 4.950600 4.352861 2.580696 1.810192 14 H 3.341858 4.328361 3.073551 1.818073 3.030715 15 H 2.781627 2.546631 1.818023 3.073596 3.791882 16 H 2.167227 1.810149 2.330915 3.262428 2.098865 11 12 13 14 15 11 H 0.000000 12 H 2.456547 0.000000 13 H 2.479390 4.278812 0.000000 14 H 3.176367 4.020684 2.546890 0.000000 15 H 4.021232 3.176404 4.328693 2.474480 0.000000 16 H 3.833717 3.088744 3.697048 3.792017 3.030731 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): 4.4258486 3.9380208 2.4883933 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 144.2380647550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= 0.000214 0.000014 0.000160 Rot= 1.000000 -0.000001 -0.000053 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.107304551461 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-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 0.032885012 0.007882876 -0.007427890 2 6 -0.029482044 -0.016228936 0.012084457 3 6 -0.029489203 0.016177658 0.012066207 4 6 0.032901577 -0.007842351 -0.007421534 5 6 -0.004008133 -0.010447630 -0.005155211 6 6 -0.004060034 0.010432882 -0.005154165 7 1 0.000493305 0.000407805 -0.000356366 8 1 0.001756653 0.000650441 -0.000959022 9 1 0.001759103 -0.000645956 -0.000961089 10 1 -0.002350203 0.000872543 0.001119381 11 1 -0.001035306 0.000450317 0.001248100 12 1 -0.001032817 -0.000453100 0.001244129 13 1 0.000488207 -0.000407102 -0.000357221 14 1 0.001758531 -0.000634826 -0.000540378 15 1 0.001759095 0.000649769 -0.000544118 16 1 -0.002343742 -0.000864391 0.001114720 ------------------------------------------------------------------- Cartesian Forces: Max 0.032901577 RMS 0.010503227 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 = 0.000013466 at pt 17 Maximum DWI gradient std dev = 0.010477790 at pt 17 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 0.52251 # 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 -0.300084 -1.397584 0.501493 2 6 0 1.436537 -0.714353 -0.230483 3 6 0 1.435409 0.716385 -0.230570 4 6 0 -0.302182 1.397139 0.501554 5 6 0 -1.240292 0.687330 -0.288526 6 6 0 -1.239174 -0.689044 -0.288579 7 1 0 -0.226464 -2.473120 0.396908 8 1 0 2.045057 -1.235546 0.499868 9 1 0 2.043162 1.238637 0.499657 10 1 0 -0.080835 1.054563 1.509553 11 1 0 -1.839682 1.230042 -1.017564 12 1 0 -1.837718 -1.232624 -1.017673 13 1 0 -0.230034 2.472783 0.397138 14 1 0 1.350875 1.234218 -1.179802 15 1 0 1.352893 -1.232513 -1.179615 16 1 0 -0.079362 -1.054923 1.509594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.004606 0.000000 3 C 2.831380 1.430738 0.000000 4 C 2.794723 2.831505 2.004658 0.000000 5 C 2.419708 3.022168 2.676486 1.417077 0.000000 6 C 1.417086 2.676461 3.021918 2.419592 1.376375 7 H 1.083115 2.500491 3.650821 3.872414 3.389117 8 H 2.350733 1.084136 2.171461 3.527118 3.887485 9 H 3.527104 2.171467 1.084133 2.350694 3.421438 10 H 2.660315 2.908472 2.332679 1.087388 2.170780 11 H 3.403279 3.890215 3.407259 2.167844 1.088715 12 H 2.167809 3.407201 3.889926 3.403171 2.138878 13 H 3.872407 3.650918 2.500530 1.083106 2.163007 14 H 3.532534 2.169210 1.084591 2.363493 2.794210 15 H 2.363410 1.084591 2.169262 3.532800 3.347305 16 H 1.087383 2.332768 2.908648 2.660526 2.759790 6 7 8 9 10 6 C 0.000000 7 H 2.162962 0.000000 8 H 3.421474 2.588822 0.000000 9 H 3.887287 4.351884 2.474183 0.000000 10 H 2.759564 3.701856 3.283821 2.359054 0.000000 11 H 2.138906 4.279791 4.844886 4.168753 3.083934 12 H 1.088720 2.477097 4.168799 4.844651 3.834675 13 H 3.389059 4.945904 4.351815 2.588637 1.808611 14 H 3.346874 4.326473 3.066417 1.816553 3.052000 15 H 2.794301 2.553214 1.816526 3.066433 3.810239 16 H 2.170820 1.808588 2.359095 3.284128 2.109487 11 12 13 14 15 11 H 0.000000 12 H 2.462667 0.000000 13 H 2.477247 4.279764 0.000000 14 H 3.194682 4.034690 2.553440 0.000000 15 H 4.035216 3.194718 4.326780 2.466732 0.000000 16 H 3.834881 3.083905 3.702023 3.810328 3.052006 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): 4.4371353 3.9728846 2.5033089 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 144.3248163829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= 0.000159 0.000002 0.000163 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=895192. 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) = 0.100388373222 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.19D-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=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-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 0.046248934 0.011461456 -0.011345844 2 6 -0.041945330 -0.021945538 0.017445170 3 6 -0.041961985 0.021883906 0.017433964 4 6 0.046269210 -0.011395944 -0.011339508 5 6 -0.004951576 -0.012412917 -0.006874626 6 6 -0.004997844 0.012393691 -0.006873931 7 1 0.000734338 0.000573589 -0.000529268 8 1 0.002367303 0.000980220 -0.001336289 9 1 0.002370775 -0.000976466 -0.001337741 10 1 -0.003170631 0.001234763 0.001421053 11 1 -0.001580111 0.000712426 0.001893204 12 1 -0.001578922 -0.000715531 0.001890860 13 1 0.000731503 -0.000572221 -0.000531017 14 1 0.002315130 -0.000962020 -0.000664664 15 1 0.002314926 0.000972324 -0.000667686 16 1 -0.003165720 -0.001231738 0.001416324 ------------------------------------------------------------------- Cartesian Forces: Max 0.046269210 RMS 0.014727981 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 = 0.000021073 at pt 28 Maximum DWI gradient std dev = 0.006508243 at pt 24 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.78375 # 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 -0.282618 -1.393196 0.497013 2 6 0 1.420583 -0.722429 -0.223802 3 6 0 1.419448 0.724438 -0.223893 4 6 0 -0.284708 1.392776 0.497076 5 6 0 -1.242029 0.682979 -0.291050 6 6 0 -1.240927 -0.684700 -0.291103 7 1 0 -0.222938 -2.470552 0.394416 8 1 0 2.055485 -1.231122 0.494143 9 1 0 2.053605 1.234228 0.493926 10 1 0 -0.094594 1.059984 1.515829 11 1 0 -1.847046 1.233429 -1.008794 12 1 0 -1.845079 -1.236026 -1.008911 13 1 0 -0.226516 2.470221 0.394638 14 1 0 1.360792 1.229852 -1.182750 15 1 0 1.362809 -1.228109 -1.182574 16 1 0 -0.093103 -1.060336 1.515852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.967332 0.000000 3 C 2.810891 1.446867 0.000000 4 C 2.785973 2.811010 1.967389 0.000000 5 C 2.419094 3.011511 2.662647 1.428782 0.000000 6 C 1.428793 2.662628 3.011275 2.418984 1.367679 7 H 1.083874 2.477758 3.645229 3.865185 3.384253 8 H 2.343715 1.085041 2.178149 3.515871 3.892802 9 H 3.515865 2.178155 1.085037 2.343684 3.432385 10 H 2.662974 2.915318 2.330568 1.088463 2.173373 11 H 3.407940 3.888316 3.397812 2.175761 1.088209 12 H 2.175729 3.397753 3.888034 3.407837 2.135784 13 H 3.865180 3.645328 2.477809 1.083867 2.166949 14 H 3.521759 2.175904 1.085491 2.357124 2.805153 15 H 2.357052 1.085492 2.175941 3.522013 3.351456 16 H 1.088459 2.330627 2.915466 2.663152 2.761172 6 7 8 9 10 6 C 0.000000 7 H 2.166911 0.000000 8 H 3.432421 2.595638 0.000000 9 H 3.892620 4.349476 2.465351 0.000000 10 H 2.760978 3.706578 3.303914 2.385248 0.000000 11 H 2.135809 4.280912 4.854130 4.180102 3.078132 12 H 1.088214 2.474818 4.180143 4.853907 3.835384 13 H 3.384197 4.940773 4.349410 2.595474 1.806444 14 H 3.351042 4.323036 3.057934 1.814181 3.070722 15 H 2.805255 2.558350 1.814163 3.057934 3.826326 16 H 2.173404 1.806428 2.385264 3.304196 2.120321 11 12 13 14 15 11 H 0.000000 12 H 2.469456 0.000000 13 H 2.474953 4.280883 0.000000 14 H 3.212554 4.048257 2.558557 0.000000 15 H 4.048771 3.212595 4.323332 2.457963 0.000000 16 H 3.835560 3.078103 3.706717 3.826386 3.070721 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): 4.4498184 4.0101579 2.5186761 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 144.4325846266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= 0.000111 0.000001 0.000166 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.916171166487E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.11D-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 0.054788711 0.014287991 -0.014761456 2 6 -0.050498697 -0.024492481 0.021329453 3 6 -0.050520057 0.024421285 0.021322758 4 6 0.054812181 -0.014208569 -0.014756022 5 6 -0.004779636 -0.011851688 -0.007521835 6 6 -0.004820805 0.011832378 -0.007522028 7 1 0.001004955 0.000722042 -0.000698565 8 1 0.002525013 0.001272317 -0.001559451 9 1 0.002529246 -0.001268813 -0.001560581 10 1 -0.003503567 0.001456574 0.001370392 11 1 -0.001971109 0.000924634 0.002424721 12 1 -0.001970408 -0.000928306 0.002423110 13 1 0.001003501 -0.000720352 -0.000700587 14 1 0.002450264 -0.001250217 -0.000577098 15 1 0.002449561 0.001258902 -0.000579202 16 1 -0.003499152 -0.001455697 0.001366389 ------------------------------------------------------------------- Cartesian Forces: Max 0.054812181 RMS 0.017434584 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 = 0.000018821 at pt 45 Maximum DWI gradient std dev = 0.004531784 at pt 35 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.04499 # 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 -0.265111 -1.388524 0.492059 2 6 0 1.404298 -0.729981 -0.216876 3 6 0 1.403156 0.731967 -0.216968 4 6 0 -0.267194 1.388130 0.492124 5 6 0 -1.243381 0.679556 -0.293351 6 6 0 -1.242290 -0.681282 -0.293404 7 1 0 -0.218781 -2.467744 0.391585 8 1 0 2.064641 -1.226217 0.488489 9 1 0 2.062778 1.229336 0.488269 10 1 0 -0.107313 1.065389 1.520723 11 1 0 -1.854735 1.237118 -0.999277 12 1 0 -1.852765 -1.239728 -0.999399 13 1 0 -0.222363 2.467419 0.391799 14 1 0 1.369480 1.225010 -1.184749 15 1 0 1.371493 -1.223238 -1.184580 16 1 0 -0.105806 -1.065741 1.520732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.929558 0.000000 3 C 2.789680 1.461948 0.000000 4 C 2.776654 2.789795 1.929619 0.000000 5 C 2.418850 3.000474 2.648158 1.439440 0.000000 6 C 1.439452 2.648142 3.000250 2.418746 1.360839 7 H 1.084876 2.454471 3.638566 3.857488 3.380005 8 H 2.335402 1.086206 2.183968 3.503181 3.896954 9 H 3.503180 2.183975 1.086202 2.335379 3.441492 10 H 2.665471 2.920200 2.326426 1.089835 2.174944 11 H 3.412474 3.886248 3.388368 2.183430 1.087640 12 H 2.183400 3.388311 3.885975 3.412377 2.133894 13 H 3.857483 3.638665 2.454528 1.084869 2.169876 14 H 3.509150 2.181739 1.086659 2.348875 2.814099 15 H 2.348811 1.086660 2.181766 3.509398 3.354472 16 H 1.089833 2.326463 2.920329 2.665626 2.762433 6 7 8 9 10 6 C 0.000000 7 H 2.169844 0.000000 8 H 3.441526 2.600922 0.000000 9 H 3.896786 4.345487 2.455553 0.000000 10 H 2.762262 3.710850 3.321799 2.408761 0.000000 11 H 2.133917 4.282153 4.862404 4.190437 3.071380 12 H 1.087645 2.472400 4.190473 4.862192 3.835516 13 H 3.379952 4.935164 4.345421 2.600774 1.803717 14 H 3.354070 4.317851 3.048195 1.810986 3.086418 15 H 2.814209 2.561652 1.810973 3.048183 3.839707 16 H 2.174970 1.803705 2.408758 3.322064 2.131130 11 12 13 14 15 11 H 0.000000 12 H 2.476846 0.000000 13 H 2.472524 4.282124 0.000000 14 H 3.229568 4.061053 2.561845 0.000000 15 H 4.061556 3.229614 4.318137 2.448250 0.000000 16 H 3.835669 3.071352 3.710970 3.839744 3.086411 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): 4.4642831 4.0501586 2.5346625 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 144.5652491194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= 0.000064 0.000001 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.817419481915E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059502791 0.016385524 -0.017602039 2 6 -0.055830401 -0.024752217 0.023950803 3 6 -0.055853276 0.024675054 0.023947452 4 6 0.059529193 -0.016298716 -0.017597708 5 6 -0.003895693 -0.010037225 -0.007427851 6 6 -0.003931126 0.010019317 -0.007428712 7 1 0.001284804 0.000846553 -0.000860910 8 1 0.002354770 0.001499567 -0.001638828 9 1 0.002359476 -0.001496568 -0.001639781 10 1 -0.003465413 0.001555348 0.001106858 11 1 -0.002215874 0.001082594 0.002842336 12 1 -0.002215374 -0.001086663 0.002841175 13 1 0.001284307 -0.000844543 -0.000863027 14 1 0.002277151 -0.001475500 -0.000365858 15 1 0.002276006 0.001482933 -0.000367380 16 1 -0.003461341 -0.001555459 0.001103470 ------------------------------------------------------------------- Cartesian Forces: Max 0.059529193 RMS 0.018977587 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 = 0.000014004 at pt 45 Maximum DWI gradient std dev = 0.003304980 at pt 35 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 = 1.30623 # 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 -0.247617 -1.383596 0.486641 2 6 0 1.387730 -0.736976 -0.209718 3 6 0 1.386581 0.738939 -0.209811 4 6 0 -0.249692 1.383227 0.486707 5 6 0 -1.244342 0.676924 -0.295430 6 6 0 -1.243261 -0.678655 -0.295484 7 1 0 -0.213911 -2.464703 0.388368 8 1 0 2.072330 -1.220902 0.483054 9 1 0 2.070483 1.224030 0.482830 10 1 0 -0.118773 1.070691 1.524212 11 1 0 -1.862640 1.241064 -0.989015 12 1 0 -1.860668 -1.243689 -0.989140 13 1 0 -0.217494 2.464386 0.388575 14 1 0 1.376750 1.219756 -1.185784 15 1 0 1.378759 -1.217960 -1.185620 16 1 0 -0.117253 -1.071044 1.524210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.891400 0.000000 3 C 2.767816 1.475915 0.000000 4 C 2.766824 2.767926 1.891463 0.000000 5 C 2.418851 2.989024 2.633047 1.449114 0.000000 6 C 1.449126 2.633034 2.988810 2.418752 1.355580 7 H 1.086088 2.430638 3.630801 3.849353 3.376269 8 H 2.325647 1.087563 2.188901 3.489023 3.899756 9 H 3.489027 2.188908 1.087560 2.325633 3.448635 10 H 2.667711 2.922965 2.320127 1.091437 2.175559 11 H 3.416825 3.883921 3.378864 2.190791 1.087016 12 H 2.190762 3.378809 3.883658 3.416732 2.133036 13 H 3.849349 3.630897 2.430698 1.086081 2.171935 14 H 3.494712 2.186693 1.088028 2.338645 2.820908 15 H 2.338587 1.088030 2.186714 3.494954 3.356141 16 H 1.091436 2.320147 2.923078 2.667846 2.763479 6 7 8 9 10 6 C 0.000000 7 H 2.171907 0.000000 8 H 3.448665 2.604401 0.000000 9 H 3.899600 4.339831 2.444933 0.000000 10 H 2.763327 3.714594 3.337116 2.429162 0.000000 11 H 2.133058 4.283479 4.869522 4.199532 3.063724 12 H 1.087021 2.469861 4.199565 4.869320 3.835035 13 H 3.376218 4.929091 4.339766 2.604266 1.800501 14 H 3.355750 4.310846 3.037377 1.807086 3.098853 15 H 2.821025 2.562890 1.807075 3.037355 3.850158 16 H 2.175580 1.800490 2.429143 3.337368 2.141736 11 12 13 14 15 11 H 0.000000 12 H 2.484753 0.000000 13 H 2.469975 4.283450 0.000000 14 H 3.245430 4.072850 2.563069 0.000000 15 H 4.073342 3.245482 4.311124 2.437717 0.000000 16 H 3.835168 3.063696 3.714699 3.850179 3.098841 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): 4.4807135 4.0929867 2.5513361 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 144.7245656046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = 0.712991796590E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-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=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061458633 0.017768812 -0.019814247 2 6 -0.058683904 -0.023651200 0.025562544 3 6 -0.058706536 0.023571226 0.025561859 4 6 0.061487538 -0.017679109 -0.019811079 5 6 -0.002693660 -0.007936710 -0.006933869 6 6 -0.002723621 0.007920827 -0.006935191 7 1 0.001548201 0.000938590 -0.001010013 8 1 0.001993026 0.001656337 -0.001604791 9 1 0.001997962 -0.001654019 -0.001605626 10 1 -0.003190720 0.001565636 0.000749243 11 1 -0.002344587 0.001189964 0.003163252 12 1 -0.002344174 -0.001194255 0.003162396 13 1 0.001548389 -0.000936270 -0.001012138 14 1 0.001920978 -0.001634468 -0.000108787 15 1 0.001919458 0.001640735 -0.000109940 16 1 -0.003186985 -0.001566095 0.000746388 ------------------------------------------------------------------- Cartesian Forces: Max 0.061487538 RMS 0.019695640 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 = 0.000010189 at pt 45 Maximum DWI gradient std dev = 0.002476317 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.56746 # 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 -0.230183 -1.378458 0.480784 2 6 0 1.370936 -0.743415 -0.202353 3 6 0 1.369781 0.745355 -0.202445 4 6 0 -0.232250 1.378115 0.480850 5 6 0 -1.244928 0.674927 -0.297299 6 6 0 -1.243855 -0.676662 -0.297353 7 1 0 -0.208299 -2.461461 0.384734 8 1 0 2.078468 -1.215253 0.477960 9 1 0 2.076638 1.218389 0.477734 10 1 0 -0.128859 1.075840 1.526351 11 1 0 -1.870684 1.245228 -0.977997 12 1 0 -1.868712 -1.247867 -0.978125 13 1 0 -0.211880 2.461152 0.384934 14 1 0 1.382516 1.214151 -1.185905 15 1 0 1.384520 -1.212336 -1.185744 16 1 0 -0.127327 -1.076195 1.526340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.852981 0.000000 3 C 2.745409 1.488771 0.000000 4 C 2.756573 2.745516 1.853046 0.000000 5 C 2.418989 2.977155 2.617377 1.457912 0.000000 6 C 1.457925 2.617367 2.976950 2.418895 1.351589 7 H 1.087474 2.406311 3.621986 3.840853 3.372936 8 H 2.314415 1.089063 2.192983 3.473468 3.901124 9 H 3.473477 2.192990 1.089060 2.314408 3.453814 10 H 2.669655 2.923609 2.311683 1.093220 2.175326 11 H 3.420966 3.881291 3.369268 2.197808 1.086353 12 H 2.197781 3.369215 3.881037 3.420877 2.133018 13 H 3.840850 3.622080 2.406372 1.087468 2.173300 14 H 3.478544 2.190793 1.089552 2.326462 2.825570 15 H 2.326408 1.089555 2.190810 3.478780 3.356351 16 H 1.093220 2.311690 2.923709 2.669774 2.764257 6 7 8 9 10 6 C 0.000000 7 H 2.173275 0.000000 8 H 3.453841 2.605960 0.000000 9 H 3.900980 4.332537 2.433643 0.000000 10 H 2.764123 3.717808 3.349706 2.446249 0.000000 11 H 2.133038 4.284869 4.875406 4.207282 3.055225 12 H 1.086357 2.467218 4.207312 4.875215 3.833940 13 H 3.372887 4.922614 4.332471 2.605837 1.796890 14 H 3.355968 4.302060 3.025690 1.802642 3.108008 15 H 2.825692 2.561988 1.802632 3.025658 3.857658 16 H 2.175343 1.796881 2.446216 3.349948 2.152035 11 12 13 14 15 11 H 0.000000 12 H 2.493096 0.000000 13 H 2.467324 4.284839 0.000000 14 H 3.259985 4.083526 2.562156 0.000000 15 H 4.084009 3.260043 4.302329 2.426488 0.000000 16 H 3.834058 3.055198 3.717900 3.857665 3.107992 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): 4.4991484 4.1385995 2.5686976 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 144.9107184699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000027 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=895192. 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) = 0.606685365694E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-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=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-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 0.061347724 0.018455129 -0.021365607 2 6 -0.059550082 -0.021784551 0.026329801 3 6 -0.059571609 0.021704414 0.026331323 4 6 0.061378609 -0.018365838 -0.021363628 5 6 -0.001419146 -0.006021885 -0.006252991 6 6 -0.001444371 0.006008208 -0.006254596 7 1 0.001774152 0.000992987 -0.001141337 8 1 0.001541139 0.001745941 -0.001487482 9 1 0.001546104 -0.001744366 -0.001488222 10 1 -0.002782566 0.001518349 0.000374134 11 1 -0.002384554 0.001252028 0.003402490 12 1 -0.002384186 -0.001256400 0.003401851 13 1 0.001774828 -0.000990401 -0.001143417 14 1 0.001477483 -0.001732196 0.000143414 15 1 0.001475666 0.001737381 0.000142515 16 1 -0.002779191 -0.001518801 0.000371752 ------------------------------------------------------------------- Cartesian Forces: Max 0.061378609 RMS 0.019789614 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= -0.0038979525 Current lowest Hessian eigenvalue = 0.0003030027 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001967443 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.82871 # 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 -0.212852 -1.373167 0.474520 2 6 0 1.353973 -0.749317 -0.194802 3 6 0 1.352812 0.751235 -0.194894 4 6 0 -0.214910 1.372848 0.474587 5 6 0 -1.245160 0.673417 -0.298979 6 6 0 -1.244093 -0.675156 -0.299033 7 1 0 -0.201947 -2.458062 0.380651 8 1 0 2.083061 -1.209338 0.473304 9 1 0 2.081247 1.212477 0.473076 10 1 0 -0.137538 1.080825 1.527241 11 1 0 -1.878829 1.249579 -0.966182 12 1 0 -1.876855 -1.252234 -0.966312 13 1 0 -0.205525 2.457763 0.380844 14 1 0 1.386777 1.208241 -1.185198 15 1 0 1.388774 -1.206410 -1.185039 16 1 0 -0.135995 -1.081181 1.527223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.814421 0.000000 3 C 2.722591 1.500553 0.000000 4 C 2.746016 2.722694 1.814486 0.000000 5 C 2.419187 2.964881 2.601221 1.465955 0.000000 6 C 1.465967 2.601213 2.964684 2.419097 1.348574 7 H 1.089004 2.381563 3.612218 3.832084 3.369919 8 H 2.301751 1.090667 2.196269 3.456639 3.901056 9 H 3.456653 2.196276 1.090663 2.301751 3.457114 10 H 2.671324 2.922236 2.301201 1.095146 2.174370 11 H 3.424894 3.878353 3.359574 2.204459 1.085661 12 H 2.204434 3.359524 3.878109 3.424808 2.133660 13 H 3.832082 3.612308 2.381623 1.088997 2.174141 14 H 3.460801 2.194081 1.091196 2.312440 2.828164 15 H 2.312391 1.091199 2.194096 3.461031 3.355065 16 H 1.095146 2.301198 2.922325 2.671429 2.764755 6 7 8 9 10 6 C 0.000000 7 H 2.174119 0.000000 8 H 3.457139 2.605602 0.000000 9 H 3.900923 4.323700 2.421815 0.000000 10 H 2.764636 3.720557 3.359567 2.460001 0.000000 11 H 2.133679 4.286315 4.880058 4.213674 3.045937 12 H 1.085665 2.464478 4.213701 4.879879 3.832258 13 H 3.369872 4.915827 4.323633 2.605489 1.792988 14 H 3.354690 4.291585 3.013324 1.797826 3.114016 15 H 2.828290 2.558987 1.797817 3.013284 3.862323 16 H 2.174384 1.792981 2.459956 3.359801 2.162007 11 12 13 14 15 11 H 0.000000 12 H 2.501814 0.000000 13 H 2.464576 4.286286 0.000000 14 H 3.273203 4.093060 2.559144 0.000000 15 H 4.093533 3.273267 4.291847 2.414652 0.000000 16 H 3.832360 3.045911 3.720638 3.862320 3.113996 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): 4.5195257 4.1868755 2.5867017 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 145.1228967236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000068 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=895192. 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) = 0.501451431096E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059543912 0.018456905 -0.022229598 2 6 -0.058695987 -0.019475996 0.026336573 3 6 -0.058716008 0.019398123 0.026339917 4 6 0.059576180 -0.018370706 -0.022228803 5 6 -0.000207100 -0.004449387 -0.005497744 6 6 -0.000228446 0.004437870 -0.005499497 7 1 0.001947123 0.001006600 -0.001251905 8 1 0.001068383 0.001774627 -0.001312396 9 1 0.001073218 -0.001773769 -0.001313037 10 1 -0.002313444 0.001437654 0.000027266 11 1 -0.002356353 0.001273779 0.003568823 12 1 -0.002356020 -0.001278115 0.003568348 13 1 0.001948125 -0.001003820 -0.001253903 14 1 0.001014448 -0.001776106 0.000360706 15 1 0.001012419 0.001780247 0.000359937 16 1 -0.002310451 -0.001437907 0.000025314 ------------------------------------------------------------------- Cartesian Forces: Max 0.059576180 RMS 0.019356922 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 = 0.000006794 at pt 67 Maximum DWI gradient std dev = 0.001660525 at pt 47 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.08996 # 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 -0.195660 -1.367784 0.467881 2 6 0 1.336892 -0.754704 -0.187086 3 6 0 1.335726 0.756600 -0.187177 4 6 0 -0.197707 1.367490 0.467948 5 6 0 -1.245058 0.672272 -0.300489 6 6 0 -1.243996 -0.674014 -0.300544 7 1 0 -0.194870 -2.454563 0.376071 8 1 0 2.086170 -1.203198 0.469158 9 1 0 2.084373 1.206340 0.468928 10 1 0 -0.144843 1.085679 1.527005 11 1 0 -1.887075 1.254103 -0.953487 12 1 0 -1.885100 -1.256773 -0.953618 13 1 0 -0.198444 2.454274 0.376258 14 1 0 1.389590 1.202041 -1.183767 15 1 0 1.391580 -1.200198 -1.183611 16 1 0 -0.143291 -1.086036 1.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.775828 0.000000 3 C 2.699491 1.511305 0.000000 4 C 2.735275 2.699588 1.775892 0.000000 5 C 2.419392 2.952217 2.584646 1.473352 0.000000 6 C 1.473364 2.584641 2.952029 2.419306 1.346287 7 H 1.090650 2.356472 3.601602 3.823159 3.367154 8 H 2.287758 1.092346 2.198806 3.438682 3.899592 9 H 3.438700 2.198812 1.092342 2.287763 3.458661 10 H 2.672790 2.919017 2.288842 1.097185 2.172812 11 H 3.428624 3.875131 3.349804 2.210724 1.084952 12 H 2.210700 3.349758 3.874896 3.428542 2.134818 13 H 3.823157 3.601688 2.356530 1.090644 2.174607 14 H 3.441651 2.196589 1.092936 2.296747 2.828817 15 H 2.296703 1.092939 2.196601 3.441875 3.352299 16 H 1.097185 2.288831 2.919098 2.672883 2.764992 6 7 8 9 10 6 C 0.000000 7 H 2.174587 0.000000 8 H 3.458682 2.603406 0.000000 9 H 3.899469 4.313441 2.409538 0.000000 10 H 2.764886 3.722965 3.366811 2.470525 0.000000 11 H 2.134835 4.287830 4.883536 4.218761 3.035882 12 H 1.084955 2.461637 4.218785 4.883367 3.830022 13 H 3.367109 4.908838 4.313373 2.603302 1.788895 14 H 3.351932 4.279528 3.000426 1.792802 3.117100 15 H 2.828947 2.553990 1.792793 3.000378 3.864359 16 H 2.172823 1.788888 2.470468 3.367038 2.171715 11 12 13 14 15 11 H 0.000000 12 H 2.510876 0.000000 13 H 2.461728 4.287802 0.000000 14 H 3.285160 4.101503 2.554137 0.000000 15 H 4.101967 3.285229 4.279781 2.402240 0.000000 16 H 3.830111 3.035856 3.723036 3.864346 3.117077 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): 4.5417283 4.2376678 2.6052772 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 145.3598087752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000181 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.399876777878E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=4.00D-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=7.93D-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=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056209855 0.017771331 -0.022372106 2 6 -0.056227197 -0.016881306 0.025607789 3 6 -0.056245495 0.016807938 0.025612632 4 6 0.056242803 -0.017690608 -0.022372470 5 6 0.000867998 -0.003224648 -0.004721429 6 6 0.000849755 0.003215123 -0.004723218 7 1 0.002055537 0.000977160 -0.001339632 8 1 0.000621318 0.001748682 -0.001099946 9 1 0.000625887 -0.001748452 -0.001100488 10 1 -0.001833602 0.001341791 -0.000264765 11 1 -0.002274459 0.001258591 0.003665040 12 1 -0.002274172 -0.001262794 0.003664690 13 1 0.002056728 -0.000974270 -0.001341521 14 1 0.000579105 -0.001772848 0.000526217 15 1 0.000576946 0.001776083 0.000525535 16 1 -0.001831005 -0.001341770 -0.000266328 ------------------------------------------------------------------- Cartesian Forces: Max 0.056245495 RMS 0.018430818 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 = 0.000006507 at pt 29 Maximum DWI gradient std dev = 0.001488601 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.35122 # 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 -0.178642 -1.362378 0.460887 2 6 0 1.319739 -0.759587 -0.179219 3 6 0 1.318567 0.761460 -0.179308 4 6 0 -0.180679 1.362109 0.460954 5 6 0 -1.244636 0.671394 -0.301849 6 6 0 -1.243580 -0.673139 -0.301905 7 1 0 -0.187065 -2.451026 0.370913 8 1 0 2.087886 -1.196848 0.465576 9 1 0 2.086106 1.199990 0.465344 10 1 0 -0.150854 1.090485 1.525764 11 1 0 -1.895470 1.258802 -0.939756 12 1 0 -1.893494 -1.261487 -0.939888 13 1 0 -0.190635 2.450748 0.371092 14 1 0 1.391052 1.195530 -1.181718 15 1 0 1.393034 -1.193676 -1.181565 16 1 0 -0.149292 -1.090841 1.525734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.737308 0.000000 3 C 2.676224 1.521048 0.000000 4 C 2.724488 2.676317 1.737370 0.000000 5 C 2.419575 2.939177 2.567711 1.480189 0.000000 6 C 1.480201 2.567709 2.938997 2.419493 1.344534 7 H 1.092392 2.331109 3.590229 3.814204 3.364606 8 H 2.272570 1.094078 2.200613 3.419747 3.896790 9 H 3.419771 2.200618 1.094075 2.272579 3.458589 10 H 2.674187 2.914168 2.274802 1.099313 2.170752 11 H 3.432184 3.871677 3.340010 2.216567 1.084231 12 H 2.216544 3.339968 3.871451 3.432106 2.136385 13 H 3.814202 3.590309 2.331163 1.092386 2.174826 14 H 3.421255 2.198312 1.094759 2.279574 2.827673 15 H 2.279534 1.094762 2.198323 3.421473 3.348087 16 H 1.099314 2.274785 2.914241 2.674268 2.765015 6 7 8 9 10 6 C 0.000000 7 H 2.174808 0.000000 8 H 3.458608 2.599486 0.000000 9 H 3.896677 4.301877 2.396839 0.000000 10 H 2.764922 3.725224 3.371624 2.477997 0.000000 11 H 2.136401 4.289443 4.885929 4.222643 3.025029 12 H 1.084235 2.458679 4.222665 4.885771 3.827272 13 H 3.364563 4.901775 4.301807 2.599390 1.784702 14 H 3.347728 4.265969 2.987077 1.787717 3.117525 15 H 2.827807 2.547122 1.787709 2.987021 3.864015 16 H 2.170761 1.784696 2.477931 3.371845 2.181327 11 12 13 14 15 11 H 0.000000 12 H 2.520290 0.000000 13 H 2.458764 4.289416 0.000000 14 H 3.296024 4.108973 2.547258 0.000000 15 H 4.109425 3.296099 4.266214 2.389208 0.000000 16 H 3.827349 3.025004 3.725286 3.863994 3.117501 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): 4.5656139 4.2908370 2.6243362 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 145.6200075417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000203 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.304479499268E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 0.051372853 0.016375514 -0.021745181 2 6 -0.052134530 -0.014060678 0.024126581 3 6 -0.052150870 0.013994077 0.024132580 4 6 0.051405597 -0.016302545 -0.021746615 5 6 0.001759036 -0.002295188 -0.003944216 6 6 0.001743257 0.002287416 -0.003945951 7 1 0.002089868 0.000902437 -0.001402762 8 1 0.000231769 0.001672555 -0.000865922 9 1 0.000235962 -0.001672825 -0.000866358 10 1 -0.001378238 0.001244493 -0.000486718 11 1 -0.002148510 0.001207478 0.003688162 12 1 -0.002148295 -0.001211466 0.003687911 13 1 0.002091123 -0.000899542 -0.001404518 14 1 0.000204612 -0.001726531 0.000630784 15 1 0.000202403 0.001728998 0.000630150 16 1 -0.001376036 -0.001244195 -0.000487926 ------------------------------------------------------------------- Cartesian Forces: Max 0.052150870 RMS 0.017004889 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 = 0.000006746 at pt 29 Maximum DWI gradient std dev = 0.001430534 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.61248 # 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 -0.161842 -1.357036 0.453543 2 6 0 1.302559 -0.763952 -0.171202 3 6 0 1.301382 0.765803 -0.171289 4 6 0 -0.163868 1.356791 0.453609 5 6 0 -1.243898 0.670710 -0.303076 6 6 0 -1.242847 -0.672457 -0.303132 7 1 0 -0.178499 -2.447531 0.365025 8 1 0 2.088314 -1.190267 0.462615 9 1 0 2.086549 1.193407 0.462382 10 1 0 -0.155685 1.095396 1.523623 11 1 0 -1.904130 1.263701 -0.924719 12 1 0 -1.902153 -1.266402 -0.924852 13 1 0 -0.182063 2.447265 0.365197 14 1 0 1.391279 1.188637 -1.179150 15 1 0 1.393251 -1.186774 -1.179000 16 1 0 -0.154115 -1.095750 1.523589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.698978 0.000000 3 C 2.652901 1.529755 0.000000 4 C 2.713828 2.652988 1.699035 0.000000 5 C 2.419726 2.925762 2.550462 1.486520 0.000000 6 C 1.486532 2.550464 2.925590 2.419649 1.343168 7 H 1.094209 2.305539 3.578156 3.805382 3.362271 8 H 2.256346 1.095846 2.201660 3.399986 3.892705 9 H 3.400015 2.201664 1.095843 2.256358 3.457024 10 H 2.675731 2.907935 2.259293 1.101510 2.168270 11 H 3.435613 3.868076 3.330295 2.221928 1.083506 12 H 2.221907 3.330259 3.867861 3.435539 2.138296 13 H 3.805381 3.578231 2.305589 1.094203 2.174909 14 H 3.399753 2.199189 1.096655 2.261119 2.824873 15 H 2.261084 1.096658 2.199199 3.399964 3.342461 16 H 1.101512 2.259271 2.908000 2.675801 2.764907 6 7 8 9 10 6 C 0.000000 7 H 2.174893 0.000000 8 H 3.457040 2.593969 0.000000 9 H 3.892601 4.289097 2.383674 0.000000 10 H 2.764826 3.727628 3.374244 2.482631 0.000000 11 H 2.138311 4.291210 4.887357 4.225460 3.013265 12 H 1.083508 2.455572 4.225481 4.887210 3.824039 13 H 3.362230 4.894798 4.289025 2.593879 1.780504 14 H 3.342110 4.250929 2.973286 1.782709 3.115569 15 H 2.825010 2.538487 1.782701 2.973223 3.861564 16 H 2.168276 1.780499 2.482556 3.374460 2.191147 11 12 13 14 15 11 H 0.000000 12 H 2.530104 0.000000 13 H 2.455651 4.291184 0.000000 14 H 3.306068 4.115650 2.538613 0.000000 15 H 4.116092 3.306149 4.251164 2.375412 0.000000 16 H 3.824104 3.013241 3.727681 3.861536 3.115544 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): 4.5910283 4.3462704 2.6437727 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 145.9020492647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000178 0.000000 0.000292 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=895192. 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) = 0.217887234802E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-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=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044975970 0.014226817 -0.020286573 2 6 -0.046326786 -0.011026697 0.021846476 3 6 -0.046340755 0.010969192 0.021853218 4 6 0.045007320 -0.014163874 -0.020288892 5 6 0.002424956 -0.001594627 -0.003166582 6 6 0.002411142 0.001588325 -0.003168180 7 1 0.002040473 0.000779883 -0.001439311 8 1 -0.000077486 0.001547505 -0.000622385 9 1 -0.000073766 -0.001548115 -0.000622713 10 1 -0.000972664 0.001156355 -0.000629420 11 1 -0.001983872 0.001118021 0.003628548 12 1 -0.001983764 -0.001121715 0.003628376 13 1 0.002041673 -0.000777097 -0.001440909 14 1 -0.000084710 -0.001637181 0.000669630 15 1 -0.000086889 0.001639038 0.000669025 16 1 -0.000970841 -0.001155830 -0.000630308 ------------------------------------------------------------------- Cartesian Forces: Max 0.046340755 RMS 0.015048197 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 = 0.000007279 at pt 19 Maximum DWI gradient std dev = 0.001507962 at pt 36 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.87374 # 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 -0.145329 -1.351886 0.445822 2 6 0 1.285409 -0.767738 -0.163028 3 6 0 1.284227 0.769568 -0.163112 4 6 0 -0.147343 1.351664 0.445887 5 6 0 -1.242829 0.670166 -0.304176 6 6 0 -1.241783 -0.671916 -0.304233 7 1 0 -0.169068 -2.444194 0.358118 8 1 0 2.087549 -1.183386 0.460357 9 1 0 2.085801 1.186523 0.460123 10 1 0 -0.159484 1.100691 1.520661 11 1 0 -1.913287 1.268849 -0.907899 12 1 0 -1.911310 -1.271567 -0.908033 13 1 0 -0.172627 2.443940 0.358283 14 1 0 1.390400 1.181217 -1.176151 15 1 0 1.392363 -1.179346 -1.176004 16 1 0 -0.157907 -1.101042 1.520622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.661006 0.000000 3 C 2.629639 1.537307 0.000000 4 C 2.703551 2.629719 1.661057 0.000000 5 C 2.419855 2.911955 2.532941 1.492354 0.000000 6 C 1.492365 2.532948 2.911790 2.419784 1.342083 7 H 1.096080 2.279825 3.565391 3.796935 3.360184 8 H 2.239274 1.097633 2.201833 3.379560 3.887361 9 H 3.379596 2.201835 1.097630 2.239287 3.454063 10 H 2.677800 2.900612 2.242551 1.103754 2.165413 11 H 3.438967 3.864477 3.320857 2.226691 1.082782 12 H 2.226671 3.320827 3.864273 3.438898 2.140524 13 H 3.796934 3.565461 2.279868 1.096075 2.174962 14 H 3.377258 2.199060 1.098624 2.241587 2.820533 15 H 2.241559 1.098627 2.199071 3.377460 3.335418 16 H 1.103756 2.242528 2.900671 2.677860 2.764801 6 7 8 9 10 6 C 0.000000 7 H 2.174947 0.000000 8 H 3.454077 2.586969 0.000000 9 H 3.887268 4.275154 2.369909 0.000000 10 H 2.764732 3.730657 3.374967 2.484635 0.000000 11 H 2.140537 4.293226 4.887972 4.227407 3.000334 12 H 1.082785 2.452264 4.227427 4.887837 3.820347 13 H 3.360146 4.888135 4.275079 2.586883 1.776405 14 H 3.335076 4.234327 2.958973 1.777921 3.111498 15 H 2.820673 2.528128 1.777913 2.958902 3.857304 16 H 2.165418 1.776400 2.484555 3.375179 2.201733 11 12 13 14 15 11 H 0.000000 12 H 2.540417 0.000000 13 H 2.452337 4.293201 0.000000 14 H 3.315718 4.121811 2.528242 0.000000 15 H 4.122240 3.315806 4.234552 2.360564 0.000000 16 H 3.820401 3.000312 3.730703 3.857272 3.111472 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): 4.6177925 4.4038864 2.6634369 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 146.2044113892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000216 0.000000 0.000339 Rot= 1.000000 0.000000 -0.000259 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.142936151999E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.47D-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 0.036923962 0.011269894 -0.017924975 2 6 -0.038661857 -0.007785309 0.018703740 3 6 -0.038672726 0.007739293 0.018710664 4 6 0.036952263 -0.011219241 -0.017927830 5 6 0.002813363 -0.001060150 -0.002374047 6 6 0.002801175 0.001054977 -0.002375431 7 1 0.001894865 0.000606797 -0.001446298 8 1 -0.000288589 0.001369963 -0.000378902 9 1 -0.000285426 -0.001370730 -0.000379120 10 1 -0.000636075 0.001086063 -0.000686924 11 1 -0.001781217 0.000982597 0.003466766 12 1 -0.001781267 -0.000985917 0.003466664 13 1 0.001895889 -0.000604248 -0.001447707 14 1 -0.000268847 -0.001498763 0.000640752 15 1 -0.000270917 0.001500178 0.000640177 16 1 -0.000634596 -0.001085404 -0.000687530 ------------------------------------------------------------------- Cartesian Forces: Max 0.038672726 RMS 0.012518878 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 = 0.000007988 at pt 19 Maximum DWI gradient std dev = 0.001811526 at pt 36 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 3.13499 # 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 -0.129238 -1.347170 0.437637 2 6 0 1.268403 -0.770794 -0.154658 3 6 0 1.267216 0.772604 -0.154739 4 6 0 -0.131239 1.346970 0.437700 5 6 0 -1.241388 0.669725 -0.305132 6 6 0 -1.240348 -0.671477 -0.305189 7 1 0 -0.158546 -2.441222 0.349584 8 1 0 2.085670 -1.176074 0.458974 9 1 0 2.083939 1.179207 0.458738 10 1 0 -0.162453 1.106936 1.516901 11 1 0 -1.923414 1.274321 -0.888397 12 1 0 -1.921438 -1.277059 -0.888532 13 1 0 -0.162099 2.440982 0.349741 14 1 0 1.388577 1.173005 -1.172790 15 1 0 1.390529 -1.171127 -1.172646 16 1 0 -0.160867 -1.107284 1.516860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.623707 0.000000 3 C 2.606615 1.543398 0.000000 4 C 2.694141 2.606685 1.623748 0.000000 5 C 2.420010 2.897721 2.515213 1.497628 0.000000 6 C 1.497637 2.515225 2.897565 2.419945 1.341202 7 H 1.097980 2.254057 3.551875 3.789314 3.358450 8 H 2.221609 1.099419 2.200876 3.358703 3.880740 9 H 3.358747 2.200876 1.099416 2.221621 3.449764 10 H 2.681148 2.892633 2.224885 1.106013 2.162189 11 H 3.442333 3.861161 3.312114 2.230629 1.082079 12 H 2.230609 3.312093 3.860969 3.442270 2.143079 13 H 3.789314 3.551937 2.254091 1.097976 2.175103 14 H 3.353882 2.197586 1.100671 2.221213 2.814754 15 H 2.221192 1.100673 2.197597 3.354072 3.326906 16 H 1.106015 2.224862 2.892688 2.681198 2.764948 6 7 8 9 10 6 C 0.000000 7 H 2.175091 0.000000 8 H 3.449777 2.578579 0.000000 9 H 3.880657 4.260065 2.355281 0.000000 10 H 2.764891 3.735247 3.374226 2.484191 0.000000 11 H 2.143091 4.295651 4.888006 4.228794 2.985711 12 H 1.082082 2.448672 4.228816 4.887885 3.816224 13 H 3.358415 4.882205 4.259987 2.578496 1.772552 14 H 3.326574 4.215903 2.943936 1.773542 3.105559 15 H 2.814897 2.515940 1.773535 2.943858 3.851621 16 H 2.162191 1.772549 2.484106 3.374435 2.214220 11 12 13 14 15 11 H 0.000000 12 H 2.551381 0.000000 13 H 2.448737 4.295628 0.000000 14 H 3.325723 4.127931 2.516042 0.000000 15 H 4.128345 3.325818 4.216117 2.344132 0.000000 16 H 3.816265 2.985690 3.735285 3.851585 3.105535 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): 4.6456160 4.4635953 2.6830415 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 146.5247488057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000262 0.000000 0.000404 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=895192. 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) = 0.826664378130E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=8.74D-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 0.027159411 0.007461115 -0.014599451 2 6 -0.029002903 -0.004397562 0.014640854 3 6 -0.029009531 0.004365376 0.014647166 4 6 0.027182339 -0.007424869 -0.014602250 5 6 0.002836537 -0.000636975 -0.001534322 6 6 0.002825808 0.000632521 -0.001535405 7 1 0.001633508 0.000381917 -0.001418197 8 1 -0.000385705 0.001128986 -0.000144512 9 1 -0.000383180 -0.001129713 -0.000144622 10 1 -0.000384142 0.001041426 -0.000655633 11 1 -0.001533350 0.000784423 0.003165784 12 1 -0.001533627 -0.000787274 0.003165752 13 1 0.001634223 -0.000379748 -0.001419372 14 1 -0.000327284 -0.001295458 0.000545367 15 1 -0.000329159 0.001296601 0.000544845 16 1 -0.000382945 -0.001040766 -0.000656003 ------------------------------------------------------------------- Cartesian Forces: Max 0.029009531 RMS 0.009388885 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 = 0.000008672 at pt 19 Maximum DWI gradient std dev = 0.002621193 at pt 73 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 3.39618 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113925 -1.343489 0.428734 2 6 0 1.251870 -0.772755 -0.146006 3 6 0 1.250680 0.774549 -0.146083 4 6 0 -0.115913 1.343309 0.428796 5 6 0 -1.239500 0.669363 -0.305838 6 6 0 -1.238467 -0.671118 -0.305896 7 1 0 -0.146472 -2.439115 0.337893 8 1 0 2.082728 -1.168119 0.458918 9 1 0 2.081015 1.171247 0.458682 10 1 0 -0.164946 1.115568 1.512256 11 1 0 -1.935614 1.280166 -0.864315 12 1 0 -1.933641 -1.282925 -0.864450 13 1 0 -0.150022 2.438891 0.338042 14 1 0 1.386150 1.163503 -1.169092 15 1 0 1.388087 -1.161616 -1.168952 16 1 0 -0.163351 -1.115911 1.512212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587910 0.000000 3 C 2.584308 1.547305 0.000000 4 C 2.686799 2.584367 1.587938 0.000000 5 C 2.420349 2.883084 2.497515 1.502111 0.000000 6 C 1.502119 2.497533 2.882941 2.420292 1.340481 7 H 1.099866 2.228513 3.537499 3.783639 3.357340 8 H 2.203849 1.101168 2.198246 3.337993 3.872775 9 H 3.338047 2.198244 1.101166 2.203858 3.444154 10 H 2.687673 2.884955 2.206893 1.108222 2.158526 11 H 3.445881 3.858822 3.305144 2.233257 1.081459 12 H 2.233239 3.305134 3.858646 3.445827 2.145998 13 H 3.783640 3.537552 2.228537 1.099863 2.175494 14 H 3.329908 2.194045 1.102808 2.200402 2.807743 15 H 2.200391 1.102809 2.194055 3.330084 3.316876 16 H 1.108224 2.206874 2.885007 2.687713 2.765973 6 7 8 9 10 6 C 0.000000 7 H 2.175484 0.000000 8 H 3.444167 2.568932 0.000000 9 H 3.872706 4.243937 2.339367 0.000000 10 H 2.765931 3.743693 3.372949 2.481422 0.000000 11 H 2.146009 4.298765 4.887956 4.230307 2.968241 12 H 1.081461 2.444662 4.230331 4.887853 3.811796 13 H 3.357309 4.878007 4.243854 2.568852 1.769233 14 H 3.316558 4.195091 2.927815 1.769900 3.098036 15 H 2.807890 2.501491 1.769895 2.927729 3.845303 16 H 2.158526 1.769231 2.481335 3.373158 2.231480 11 12 13 14 15 11 H 0.000000 12 H 2.563092 0.000000 13 H 2.444718 4.298744 0.000000 14 H 3.337756 4.135073 2.501578 0.000000 15 H 4.135468 3.337861 4.195290 2.325120 0.000000 16 H 3.811821 2.968222 3.743724 3.845266 3.098014 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): 4.6736492 4.5249698 2.7017442 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 146.8558451380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000333 0.000000 0.000500 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=895192. 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) = 0.400554986575E-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=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015894383 0.002866000 -0.010336211 2 6 -0.017410474 -0.001140826 0.009687071 3 6 -0.017411489 0.001124319 0.009691683 4 6 0.015908847 -0.002845635 -0.010338067 5 6 0.002319425 -0.000277972 -0.000583541 6 6 0.002310275 0.000273709 -0.000584201 7 1 0.001222699 0.000113111 -0.001342680 8 1 -0.000354121 0.000802224 0.000068283 9 1 -0.000352317 -0.000802717 0.000068269 10 1 -0.000228937 0.001028933 -0.000538177 11 1 -0.001212878 0.000488250 0.002651664 12 1 -0.001213468 -0.000490489 0.002651726 13 1 0.001222961 -0.000111497 -0.001343548 14 1 -0.000232713 -0.000993687 0.000393254 15 1 -0.000234282 0.000994717 0.000392848 16 1 -0.000227910 -0.001028441 -0.000538373 ------------------------------------------------------------------- Cartesian Forces: Max 0.017411489 RMS 0.005727797 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 = 0.000008738 at pt 19 Maximum DWI gradient std dev = 0.005001122 at pt 49 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 = 0.26091 NET REACTION COORDINATE UP TO THIS POINT = 3.65710 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100842 -1.343029 0.418328 2 6 0 1.237483 -0.772754 -0.136958 3 6 0 1.236296 0.774537 -0.137031 4 6 0 -0.102818 1.342864 0.418388 5 6 0 -1.237243 0.669088 -0.305663 6 6 0 -1.236221 -0.670849 -0.305722 7 1 0 -0.132308 -2.439627 0.317976 8 1 0 2.078848 -1.159548 0.461820 9 1 0 2.077157 1.162672 0.461585 10 1 0 -0.167903 1.131629 1.506295 11 1 0 -1.952923 1.285744 -0.831464 12 1 0 -1.950960 -1.288535 -0.831597 13 1 0 -0.135858 2.439422 0.318115 14 1 0 1.384763 1.152039 -1.164870 15 1 0 1.386680 -1.150136 -1.164735 16 1 0 -0.166293 -1.131967 1.506248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557135 0.000000 3 C 2.565238 1.547292 0.000000 4 C 2.685894 2.565279 1.557148 0.000000 5 C 2.421608 2.869084 2.481522 1.505040 0.000000 6 C 1.505044 2.481548 2.868961 2.421565 1.339938 7 H 1.101630 2.204939 3.522919 3.783939 3.357666 8 H 2.187831 1.102742 2.192989 3.320184 3.863858 9 H 3.320254 2.192985 1.102741 2.187836 3.437665 10 H 2.704089 2.881331 2.190847 1.110135 2.154211 11 H 3.450019 3.859850 3.303738 2.233446 1.081170 12 H 2.233432 3.303744 3.859700 3.449979 2.149020 13 H 3.783940 3.522958 2.204950 1.101628 2.176288 14 H 3.307400 2.187035 1.104990 2.180829 2.801141 15 H 2.180829 1.104989 2.187043 3.307557 3.306441 16 H 1.110136 2.190833 2.881385 2.704119 2.770154 6 7 8 9 10 6 C 0.000000 7 H 2.176281 0.000000 8 H 3.437678 2.559005 0.000000 9 H 3.863811 4.228347 2.322221 0.000000 10 H 2.770132 3.763939 3.374657 2.476425 0.000000 11 H 2.149028 4.302818 4.889500 4.234226 2.945364 12 H 1.081172 2.440088 4.234256 4.889424 3.808178 13 H 3.357642 4.879051 4.228257 2.558927 1.767236 14 H 3.306148 4.171378 2.910551 1.767732 3.089711 15 H 2.801291 2.483655 1.767729 2.910457 3.841560 16 H 2.154207 1.767236 2.476338 3.374872 2.263596 11 12 13 14 15 11 H 0.000000 12 H 2.574280 0.000000 13 H 2.440130 4.302801 0.000000 14 H 3.356960 4.146627 2.483724 0.000000 15 H 4.146990 3.357079 4.171557 2.302176 0.000000 16 H 3.808185 2.945347 3.763961 3.841527 3.089694 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): 4.6972497 4.5839328 2.7154408 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 147.1548764328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000473 0.000000 0.000619 Rot= 1.000000 0.000000 -0.000448 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.165423968863E-02 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004797127 -0.001767535 -0.005702438 2 6 -0.005297123 0.000922357 0.004432671 3 6 -0.005292678 -0.000923895 0.004434544 4 6 0.004800423 0.001773233 -0.005702508 5 6 0.000916039 0.000042823 0.000580123 6 6 0.000909231 -0.000047491 0.000580086 7 1 0.000625514 -0.000131137 -0.001186847 8 1 -0.000195219 0.000369672 0.000234126 9 1 -0.000194218 -0.000369822 0.000234189 10 1 -0.000159029 0.001035693 -0.000374936 11 1 -0.000731706 0.000038658 0.001787860 12 1 -0.000732660 -0.000039996 0.001788090 13 1 0.000625245 0.000131976 -0.001187278 14 1 0.000044071 -0.000541483 0.000228765 15 1 0.000042968 0.000542492 0.000228568 16 1 -0.000157984 -0.001035546 -0.000375016 ------------------------------------------------------------------- Cartesian Forces: Max 0.005702508 RMS 0.002196255 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 = 0.000006322 at pt 33 Maximum DWI gradient std dev = 0.014426541 at pt 37 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 = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91502 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095291 -1.351083 0.405968 2 6 0 1.232661 -0.771006 -0.128991 3 6 0 1.231485 0.772795 -0.129060 4 6 0 -0.097268 1.350925 0.406028 5 6 0 -1.236972 0.668953 -0.301922 6 6 0 -1.235966 -0.670726 -0.301979 7 1 0 -0.121205 -2.446607 0.281226 8 1 0 2.075387 -1.153940 0.471814 9 1 0 2.073718 1.157063 0.471583 10 1 0 -0.172092 1.165277 1.498693 11 1 0 -1.975693 1.286028 -0.794876 12 1 0 -1.973757 -1.288861 -0.795000 13 1 0 -0.124771 2.446418 0.281359 14 1 0 1.392207 1.142514 -1.159375 15 1 0 1.394098 -1.140578 -1.159245 16 1 0 -0.170445 -1.165617 1.498642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544709 0.000000 3 C 2.560751 1.543801 0.000000 4 C 2.702009 2.560770 1.544713 0.000000 5 C 2.425921 2.863996 2.476680 1.505060 0.000000 6 C 1.505062 2.476711 2.863907 2.425898 1.339680 7 H 1.102908 2.192914 3.516057 3.799658 3.360315 8 H 2.180606 1.103536 2.187584 3.316489 3.859188 9 H 3.316580 2.187582 1.103536 2.180610 3.434710 10 H 2.744452 2.893419 2.184869 1.110846 2.150005 11 H 3.454315 3.868892 3.315526 2.230440 1.081431 12 H 2.230433 3.315548 3.868782 3.454294 2.149189 13 H 3.799659 3.516080 2.192918 1.102907 2.176371 14 H 3.298632 2.179152 1.106378 2.170820 2.805721 15 H 2.170825 1.106377 2.179156 3.298763 3.306348 16 H 1.110848 2.184859 2.893486 2.744475 2.783012 6 7 8 9 10 6 C 0.000000 7 H 2.176367 0.000000 8 H 3.434721 2.555843 0.000000 9 H 3.859173 4.223786 2.311003 0.000000 10 H 2.783012 3.811893 3.388866 2.469552 0.000000 11 H 2.149193 4.304612 4.895835 4.244794 2.920276 12 H 1.081433 2.435280 4.244831 4.895797 3.811800 13 H 3.360301 4.893027 4.223688 2.555773 1.767898 14 H 3.306094 4.153016 2.898484 1.767680 3.084295 15 H 2.805869 2.465119 1.767679 2.898386 3.851565 16 H 2.149997 1.767898 2.469468 3.389094 2.330895 11 12 13 14 15 11 H 0.000000 12 H 2.574890 0.000000 13 H 2.435303 4.304603 0.000000 14 H 3.390605 4.168221 2.465178 0.000000 15 H 4.168534 3.390739 4.153173 2.283093 0.000000 16 H 3.811785 2.920260 3.811910 3.851546 3.084280 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): 4.6963352 4.6134156 2.7083036 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 147.2160979815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000491 0.000000 0.000345 Rot= 1.000000 0.000000 -0.000308 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.585879030893E-03 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441368 -0.003136779 -0.003414876 2 6 0.000123300 0.000310246 0.001844244 3 6 0.000126926 -0.000306884 0.001844766 4 6 0.000438905 0.003137134 -0.003414488 5 6 -0.000615358 0.000145082 0.001528275 6 6 -0.000618933 -0.000149321 0.001528906 7 1 0.000155373 -0.000055405 -0.000940063 8 1 -0.000076182 0.000070520 0.000303916 9 1 -0.000075766 -0.000070578 0.000304048 10 1 -0.000069504 0.000932434 -0.000336835 11 1 -0.000259237 -0.000240239 0.000836516 12 1 -0.000260026 0.000239819 0.000836908 13 1 0.000155116 0.000055624 -0.000940101 14 1 0.000301486 -0.000149673 0.000177854 15 1 0.000300878 0.000150548 0.000177784 16 1 -0.000068349 -0.000932527 -0.000336854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003414876 RMS 0.001135016 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 = 0.000000292 at pt 82 Maximum DWI gradient std dev = 0.029690449 at pt 36 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 = 0.25028 NET REACTION COORDINATE UP TO THIS POINT = 4.16530 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094065 -1.361885 0.393531 2 6 0 1.234455 -0.770496 -0.122854 3 6 0 1.233290 0.772296 -0.122921 4 6 0 -0.096052 1.361728 0.393592 5 6 0 -1.239769 0.668830 -0.295322 6 6 0 -1.238772 -0.670616 -0.295375 7 1 0 -0.116815 -2.454579 0.240554 8 1 0 2.072360 -1.151788 0.486382 9 1 0 2.070706 1.154907 0.486159 10 1 0 -0.174271 1.203650 1.490332 11 1 0 -1.993240 1.282068 -0.770775 12 1 0 -1.991329 -1.284933 -0.770887 13 1 0 -0.120399 2.454397 0.240688 14 1 0 1.407960 1.138586 -1.152640 15 1 0 1.409829 -1.136612 -1.152513 16 1 0 -0.172574 -1.203996 1.490279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543166 0.000000 3 C 2.565799 1.542793 0.000000 4 C 2.723614 2.565803 1.543167 0.000000 5 C 2.431247 2.867611 2.481219 1.504260 0.000000 6 C 1.504261 2.481249 2.867547 2.431236 1.339447 7 H 1.103585 2.189551 3.516763 3.819430 3.362123 8 H 2.178568 1.103919 2.185724 3.320900 3.859522 9 H 3.321002 2.185724 1.103918 2.178573 3.436018 10 H 2.791304 2.912753 2.184006 1.110831 2.147062 11 H 3.457306 3.879541 3.330177 2.227425 1.081590 12 H 2.227421 3.330207 3.879461 3.457297 2.146671 13 H 3.819432 3.516778 2.189554 1.103584 2.174521 14 H 3.301375 2.176041 1.106797 2.168566 2.822434 15 H 2.168571 1.106796 2.176042 3.301488 3.318851 16 H 1.110832 2.183999 2.912834 2.791329 2.799063 6 7 8 9 10 6 C 0.000000 7 H 2.174519 0.000000 8 H 3.436025 2.559333 0.000000 9 H 3.859530 4.227761 2.306696 0.000000 10 H 2.799069 3.866250 3.406370 2.459809 0.000000 11 H 2.146673 4.301894 4.902367 4.255785 2.902999 12 H 1.081590 2.429997 4.255822 4.902357 3.822022 13 H 3.362117 4.908977 4.227662 2.559271 1.768864 14 H 3.318630 4.144486 2.893723 1.767812 3.081070 15 H 2.822575 2.451187 1.767811 2.893625 3.869216 16 H 2.147052 1.768864 2.459729 3.406609 2.407647 11 12 13 14 15 11 H 0.000000 12 H 2.567002 0.000000 13 H 2.430009 4.301889 0.000000 14 H 3.425576 4.192177 2.451245 0.000000 15 H 4.192448 3.425714 4.144630 2.275199 0.000000 16 H 3.822003 2.902980 3.866269 3.869212 3.081054 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): 4.6809576 4.6164522 2.6886626 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 147.1091878470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= -0.000105 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=895192. 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) = -0.139548192863E-03 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193715 -0.002407730 -0.002748302 2 6 0.000513581 -0.000000887 0.001321398 3 6 0.000515298 0.000003151 0.001321921 4 6 0.000191026 0.002407823 -0.002748304 5 6 -0.000768803 0.000062277 0.001576396 6 6 -0.000770492 -0.000064890 0.001577314 7 1 0.000065649 0.000061882 -0.000736462 8 1 -0.000087292 0.000042499 0.000275429 9 1 -0.000087090 -0.000042646 0.000275590 10 1 -0.000014319 0.000741481 -0.000326650 11 1 -0.000216902 -0.000129704 0.000456745 12 1 -0.000217281 0.000129376 0.000457046 13 1 0.000065641 -0.000061726 -0.000736423 14 1 0.000315451 -0.000064461 0.000180553 15 1 0.000315075 0.000065142 0.000180457 16 1 -0.000013258 -0.000741586 -0.000326706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748304 RMS 0.000917044 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025186195 at pt 36 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 = 0.26059 NET REACTION COORDINATE UP TO THIS POINT = 4.42589 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093072 -1.372155 0.380490 2 6 0 1.237202 -0.770297 -0.116825 3 6 0 1.236043 0.772106 -0.116890 4 6 0 -0.095072 1.371998 0.380551 5 6 0 -1.243581 0.668673 -0.287881 6 6 0 -1.242591 -0.670470 -0.287929 7 1 0 -0.113547 -2.461083 0.198957 8 1 0 2.068665 -1.149748 0.502984 9 1 0 2.067021 1.152860 0.502771 10 1 0 -0.175333 1.242187 1.480872 11 1 0 -2.009460 1.278164 -0.749252 12 1 0 -2.007567 -1.281056 -0.749351 13 1 0 -0.117145 2.460907 0.199094 14 1 0 1.426607 1.136029 -1.144866 15 1 0 1.428459 -1.134017 -1.144744 16 1 0 -0.173580 -1.242539 1.480817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542461 0.000000 3 C 2.571340 1.542403 0.000000 4 C 2.744154 2.571335 1.542461 0.000000 5 C 2.436262 2.873009 2.487664 1.503509 0.000000 6 C 1.503509 2.487693 2.872962 2.436256 1.339143 7 H 1.104145 2.187007 3.517764 3.837425 3.362939 8 H 2.176598 1.104299 2.184268 3.325049 3.860454 9 H 3.325155 2.184268 1.104299 2.176604 3.437972 10 H 2.837673 2.932231 2.183071 1.110855 2.144424 11 H 3.460210 3.890626 3.345036 2.224891 1.082087 12 H 2.224889 3.345070 3.890564 3.460205 2.144312 13 H 3.837427 3.517774 2.187010 1.104145 2.172120 14 H 3.305620 2.174125 1.107019 2.167507 2.843018 15 H 2.167511 1.107018 2.174124 3.305720 3.335222 16 H 1.110856 2.183067 2.932320 2.837703 2.815303 6 7 8 9 10 6 C 0.000000 7 H 2.172117 0.000000 8 H 3.437975 2.563997 0.000000 9 H 3.860475 4.231756 2.302608 0.000000 10 H 2.815306 3.919353 3.422447 2.448021 0.000000 11 H 2.144314 4.298320 4.908560 4.266258 2.887693 12 H 1.082088 2.424678 4.266293 4.908566 3.833762 13 H 3.362936 4.921991 4.231660 2.563939 1.769638 14 H 3.335026 4.137287 2.890057 1.767802 3.077658 15 H 2.843152 2.438117 1.767801 2.889961 3.887461 16 H 2.144414 1.769638 2.447944 3.422689 2.484727 11 12 13 14 15 11 H 0.000000 12 H 2.559222 0.000000 13 H 2.424685 4.298318 0.000000 14 H 3.461686 4.218090 2.438175 0.000000 15 H 4.218331 3.461824 4.137423 2.270047 0.000000 16 H 3.833747 2.887671 3.919377 3.887467 3.077641 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): 4.6664564 4.6144202 2.6679050 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 146.9855138171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000148 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.716645407380E-03 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137097 -0.001725739 -0.002146997 2 6 0.000454032 -0.000026733 0.001007944 3 6 0.000454855 0.000027999 0.001008451 4 6 0.000134804 0.001725872 -0.002147091 5 6 -0.000643857 0.000059316 0.001279004 6 6 -0.000644547 -0.000060878 0.001279789 7 1 0.000045098 0.000124256 -0.000555021 8 1 -0.000091102 0.000038054 0.000213588 9 1 -0.000091016 -0.000038241 0.000213727 10 1 -0.000000361 0.000566217 -0.000314859 11 1 -0.000155976 -0.000088383 0.000344374 12 1 -0.000156172 0.000088155 0.000344582 13 1 0.000045238 -0.000124105 -0.000555003 14 1 0.000255823 -0.000046099 0.000171271 15 1 0.000255571 0.000046586 0.000171165 16 1 0.000000514 -0.000566275 -0.000314927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147091 RMS 0.000705166 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033028148 at pt 36 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 4.68713 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092083 -1.381752 0.367188 2 6 0 1.240144 -0.770096 -0.110768 3 6 0 1.238989 0.771912 -0.110829 4 6 0 -0.094096 1.381597 0.367248 5 6 0 -1.247647 0.668508 -0.280257 6 6 0 -1.246660 -0.670312 -0.280301 7 1 0 -0.110437 -2.466146 0.157323 8 1 0 2.064513 -1.147708 0.520197 9 1 0 2.062874 1.150810 0.519995 10 1 0 -0.176134 1.280259 1.470494 11 1 0 -2.025353 1.274597 -0.727364 12 1 0 -2.023472 -1.277516 -0.727452 13 1 0 -0.114045 2.465978 0.157462 14 1 0 1.446011 1.133815 -1.136516 15 1 0 1.447847 -1.131767 -1.136398 16 1 0 -0.174322 -1.280616 1.470438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541880 0.000000 3 C 2.576533 1.542008 0.000000 4 C 2.763350 2.576524 1.541879 0.000000 5 C 2.440917 2.878786 2.494545 1.502810 0.000000 6 C 1.502810 2.494573 2.878747 2.440913 1.338820 7 H 1.104668 2.184612 3.518221 3.853500 3.363150 8 H 2.174648 1.104668 2.182802 3.328719 3.861317 9 H 3.328823 2.182803 1.104668 2.174653 3.439850 10 H 2.882820 2.951302 2.182103 1.110923 2.141846 11 H 3.462913 3.901849 3.359871 2.222470 1.082624 12 H 2.222468 3.359905 3.901798 3.462909 2.142171 13 H 3.853504 3.518230 2.184615 1.104667 2.169689 14 H 3.309824 2.172422 1.107188 2.166710 2.864521 15 H 2.166714 1.107187 2.172420 3.309916 3.352560 16 H 1.110924 2.182099 2.951394 2.882853 2.831261 6 7 8 9 10 6 C 0.000000 7 H 2.169686 0.000000 8 H 3.439850 2.569117 0.000000 9 H 3.861345 4.235232 2.298519 0.000000 10 H 2.831261 3.970426 3.437817 2.435849 0.000000 11 H 2.142172 4.294500 4.914363 4.276076 2.872319 12 H 1.082625 2.419788 4.276108 4.914379 3.845235 13 H 3.363149 4.932125 4.235140 2.569061 1.770264 14 H 3.352381 4.129924 2.886623 1.767722 3.073971 15 H 2.864649 2.425393 1.767721 2.886530 3.905262 16 H 2.141837 1.770264 2.435776 3.438055 2.560875 11 12 13 14 15 11 H 0.000000 12 H 2.552114 0.000000 13 H 2.419794 4.294500 0.000000 14 H 3.498226 4.244898 2.425451 0.000000 15 H 4.245117 3.498362 4.130055 2.265583 0.000000 16 H 3.845226 2.872296 3.970453 3.905274 3.073953 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): 4.6536944 4.6108715 2.6477382 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 146.8649570830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= 0.000072 0.000000 -0.000202 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=895192. 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) = -0.115192948385E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092147 -0.001208357 -0.001581215 2 6 0.000329941 -0.000038672 0.000743322 3 6 0.000330312 0.000039364 0.000743738 4 6 0.000090416 0.001208508 -0.001581309 5 6 -0.000467892 0.000067719 0.000957847 6 6 -0.000468107 -0.000068685 0.000958348 7 1 0.000031309 0.000160831 -0.000394745 8 1 -0.000084709 0.000030993 0.000149444 9 1 -0.000084682 -0.000031175 0.000149542 10 1 0.000005113 0.000417828 -0.000293800 11 1 -0.000090622 -0.000069919 0.000268273 12 1 -0.000090736 0.000069793 0.000268406 13 1 0.000031531 -0.000160719 -0.000394756 14 1 0.000185185 -0.000036215 0.000150429 15 1 0.000185016 0.000036540 0.000150329 16 1 0.000005777 -0.000417835 -0.000293853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581309 RMS 0.000516051 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045053407 at pt 48 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 = 4.94842 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091099 -1.390925 0.353744 2 6 0 1.243045 -0.769895 -0.104671 3 6 0 1.241894 0.771716 -0.104729 4 6 0 -0.093127 1.390771 0.353804 5 6 0 -1.251679 0.668339 -0.272539 6 6 0 -1.250695 -0.670151 -0.272580 7 1 0 -0.107427 -2.470011 0.115589 8 1 0 2.059973 -1.145720 0.537552 9 1 0 2.058340 1.148811 0.537362 10 1 0 -0.176839 1.318295 1.459295 11 1 0 -2.040796 1.271246 -0.704988 12 1 0 -2.038925 -1.274190 -0.705067 13 1 0 -0.111042 2.469849 0.115728 14 1 0 1.465501 1.131722 -1.127769 15 1 0 1.467324 -1.129639 -1.127656 16 1 0 -0.174968 -1.318654 1.459238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541352 0.000000 3 C 2.581489 1.541612 0.000000 4 C 2.781697 2.581479 1.541350 0.000000 5 C 2.445352 2.884501 2.501350 1.502151 0.000000 6 C 1.502151 2.501376 2.884468 2.445347 1.338491 7 H 1.105175 2.182357 3.518238 3.868151 3.362915 8 H 2.172792 1.105019 2.181362 3.332175 3.861878 9 H 3.332276 2.181363 1.105018 2.172797 3.441368 10 H 2.927365 2.970286 2.181220 1.111022 2.139386 11 H 3.465455 3.912831 3.374299 2.220077 1.083150 12 H 2.220075 3.374332 3.912788 3.465452 2.140153 13 H 3.868155 3.518249 2.182360 1.105174 2.167312 14 H 3.313855 2.170798 1.107346 2.165984 2.886037 15 H 2.165987 1.107346 2.170795 3.313940 3.370004 16 H 1.111023 2.181217 2.970377 2.927400 2.847192 6 7 8 9 10 6 C 0.000000 7 H 2.167309 0.000000 8 H 3.441366 2.574766 0.000000 9 H 3.861909 4.238432 2.294532 0.000000 10 H 2.847187 4.020152 3.453159 2.423780 0.000000 11 H 2.140154 4.290485 4.919546 4.285013 2.856689 12 H 1.083150 2.415398 4.285040 4.919567 3.856527 13 H 3.362915 4.939861 4.238347 2.574711 1.770756 14 H 3.369839 4.122198 2.883302 1.767600 3.070015 15 H 2.886159 2.412901 1.767599 2.883213 3.922750 16 H 2.139378 1.770756 2.423710 3.453390 2.636950 11 12 13 14 15 11 H 0.000000 12 H 2.545436 0.000000 13 H 2.415404 4.290485 0.000000 14 H 3.534449 4.271778 2.412957 0.000000 15 H 4.271979 3.534580 4.122325 2.261362 0.000000 16 H 3.856523 2.856664 4.020182 3.922765 3.069995 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): 4.6416619 4.6071055 2.6283619 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 146.7488816938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.chk" B after Tr= 0.000078 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=895192. 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) = -0.146094052306E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-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=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050383 -0.000807435 -0.001061232 2 6 0.000199536 -0.000050300 0.000506938 3 6 0.000199682 0.000050668 0.000507218 4 6 0.000049207 0.000807551 -0.001061296 5 6 -0.000290020 0.000077037 0.000665548 6 6 -0.000290031 -0.000077608 0.000665820 7 1 0.000019616 0.000186949 -0.000252873 8 1 -0.000074907 0.000024256 0.000090565 9 1 -0.000074906 -0.000024414 0.000090618 10 1 0.000009253 0.000290255 -0.000272606 11 1 -0.000031585 -0.000056927 0.000196842 12 1 -0.000031657 0.000056888 0.000196916 13 1 0.000019889 -0.000186885 -0.000252894 14 1 0.000117967 -0.000028631 0.000126577 15 1 0.000117857 0.000028827 0.000126492 16 1 0.000009716 -0.000290232 -0.000272635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061296 RMS 0.000351167 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066064266 at pt 48 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.20972 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090135 -1.399848 0.340224 2 6 0 1.245775 -0.769707 -0.098546 3 6 0 1.244626 0.771533 -0.098600 4 6 0 -0.092175 1.399697 0.340283 5 6 0 -1.255524 0.668172 -0.264734 6 6 0 -1.254541 -0.669990 -0.264771 7 1 0 -0.104529 -2.472806 0.073652 8 1 0 2.055053 -1.143776 0.554858 9 1 0 2.053424 1.146856 0.554678 10 1 0 -0.177466 1.356630 1.447301 11 1 0 -2.055583 1.268024 -0.682357 12 1 0 -2.053719 -1.270992 -0.682430 13 1 0 -0.108150 2.472652 0.073791 14 1 0 1.484778 1.129679 -1.118711 15 1 0 1.486589 -1.127564 -1.118601 16 1 0 -0.175535 -1.356990 1.447243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540861 0.000000 3 C 2.586320 1.541241 0.000000 4 C 2.799546 2.586310 1.540859 0.000000 5 C 2.449655 2.889915 2.507795 1.501518 0.000000 6 C 1.501517 2.507819 2.889886 2.449651 1.338162 7 H 1.105670 2.180257 3.517901 3.881691 3.362295 8 H 2.171053 1.105348 2.179956 3.335549 3.861969 9 H 3.335646 2.179957 1.105347 2.171057 3.442341 10 H 2.971770 2.989409 2.180481 1.111134 2.137112 11 H 3.467881 3.923283 3.388016 2.217679 1.083663 12 H 2.217676 3.388048 3.923244 3.467878 2.138210 13 H 3.881696 3.517912 2.180259 1.105669 2.164997 14 H 3.317732 2.169223 1.107505 2.165261 2.907150 15 H 2.165264 1.107504 2.169220 3.317814 3.387173 16 H 1.111135 2.180478 2.989498 2.971806 2.863305 6 7 8 9 10 6 C 0.000000 7 H 2.164994 0.000000 8 H 3.442336 2.581022 0.000000 9 H 3.862002 4.241473 2.290632 0.000000 10 H 2.863297 4.069006 3.468808 2.411981 0.000000 11 H 2.138211 4.286253 4.923902 4.292886 2.840883 12 H 1.083664 2.411505 4.292910 4.923926 3.867878 13 H 3.362296 4.945459 4.241394 2.580967 1.771112 14 H 3.387018 4.114064 2.880042 1.767450 3.065775 15 H 2.907266 2.400584 1.767449 2.879956 3.940070 16 H 2.137104 1.771112 2.411915 3.469030 2.713620 11 12 13 14 15 11 H 0.000000 12 H 2.539017 0.000000 13 H 2.411510 4.286254 0.000000 14 H 3.569832 4.298200 2.400637 0.000000 15 H 4.298387 3.569958 4.114188 2.257244 0.000000 16 H 3.867877 2.840858 4.069037 3.940086 3.065754 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): 4.6296378 4.6038722 2.6098350 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 146.6374572985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = -0.165880537071E-02 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014033 -0.000482009 -0.000596497 2 6 0.000086484 -0.000060499 0.000297988 3 6 0.000086496 0.000060664 0.000298119 4 6 0.000013345 0.000482057 -0.000596524 5 6 -0.000134858 0.000085498 0.000405313 6 6 -0.000134775 -0.000085772 0.000405415 7 1 0.000009757 0.000206411 -0.000126702 8 1 -0.000063665 0.000018373 0.000039042 9 1 -0.000063674 -0.000018496 0.000039059 10 1 0.000012818 0.000177058 -0.000252884 11 1 0.000016835 -0.000045866 0.000130840 12 1 0.000016783 0.000045899 0.000130877 13 1 0.000010063 -0.000206385 -0.000126721 14 1 0.000058662 -0.000022239 0.000102816 15 1 0.000058597 0.000022330 0.000102754 16 1 0.000013099 -0.000177022 -0.000252895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596524 RMS 0.000211377 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109264740 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.47102 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089193 -1.408576 0.326650 2 6 0 1.248292 -0.769538 -0.092395 3 6 0 1.247145 0.771367 -0.092448 4 6 0 -0.091247 1.408428 0.326708 5 6 0 -1.259132 0.668006 -0.256839 6 6 0 -1.258151 -0.669831 -0.256874 7 1 0 -0.101754 -2.474551 0.031505 8 1 0 2.049754 -1.141867 0.572065 9 1 0 2.048130 1.144937 0.571890 10 1 0 -0.178007 1.395335 1.434485 11 1 0 -2.069653 1.264902 -0.659572 12 1 0 -2.067795 -1.267892 -0.659641 13 1 0 -0.105379 2.474404 0.031644 14 1 0 1.503748 1.127669 -1.109369 15 1 0 1.505552 -1.125523 -1.109261 16 1 0 -0.176017 -1.395696 1.434424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540401 0.000000 3 C 2.591061 1.540905 0.000000 4 C 2.817005 2.591051 1.540400 0.000000 5 C 2.453856 2.894953 2.513789 1.500902 0.000000 6 C 1.500902 2.513812 2.894926 2.453852 1.337837 7 H 1.106151 2.178313 3.517226 3.894198 3.361299 8 H 2.169437 1.105656 2.178583 3.338875 3.861535 9 H 3.338970 2.178584 1.105656 2.169441 3.442708 10 H 3.016141 3.008715 2.179890 1.111246 2.135044 11 H 3.470207 3.933115 3.400934 2.215274 1.084169 12 H 2.215271 3.400965 3.933080 3.470204 2.136326 13 H 3.894205 3.517239 2.178315 1.106151 2.162740 14 H 3.321468 2.167691 1.107666 2.164522 2.927731 15 H 2.164525 1.107666 2.167689 3.321548 3.403946 16 H 1.111247 2.179887 3.008802 3.016178 2.879649 6 7 8 9 10 6 C 0.000000 7 H 2.162737 0.000000 8 H 3.442701 2.587902 0.000000 9 H 3.861570 4.244374 2.286804 0.000000 10 H 2.879638 4.117060 3.484836 2.400511 0.000000 11 H 2.136327 4.281789 4.927370 4.299654 2.824962 12 H 1.084169 2.408116 4.299673 4.927398 3.879361 13 H 3.361300 4.948957 4.244299 2.587847 1.771335 14 H 3.403797 4.105511 2.876827 1.767281 3.061232 15 H 2.927843 2.388442 1.767280 2.876742 3.957238 16 H 2.135037 1.771335 2.400448 3.485055 2.791032 11 12 13 14 15 11 H 0.000000 12 H 2.532795 0.000000 13 H 2.408121 4.281791 0.000000 14 H 3.604212 4.323990 2.388493 0.000000 15 H 4.324169 3.604335 4.105635 2.253192 0.000000 16 H 3.879363 2.824937 4.117093 3.957255 3.061209 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): 4.6174113 4.6014092 2.5921646 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 146.5307501339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_TS_IRC_PM6_2_2.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=895192. 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) = -0.175972558731E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-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 -0.000016351 -0.000211087 -0.000189697 2 6 -0.000001534 -0.000068602 0.000115540 3 6 -0.000001615 0.000068614 0.000115527 4 6 -0.000016639 0.000211056 -0.000189683 5 6 -0.000011104 0.000092975 0.000175308 6 6 -0.000010978 -0.000093019 0.000175325 7 1 0.000001627 0.000219710 -0.000014962 8 1 -0.000052017 0.000013366 -0.000005069 9 1 -0.000052014 -0.000013450 -0.000005075 10 1 0.000015814 0.000075135 -0.000233791 11 1 0.000055182 -0.000036375 0.000072139 12 1 0.000055141 0.000036464 0.000072153 13 1 0.000001953 -0.000219696 -0.000014976 14 1 0.000008315 -0.000016717 0.000080546 15 1 0.000008286 0.000016723 0.000080525 16 1 0.000015935 -0.000075098 -0.000233808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233808 RMS 0.000105424 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228319178 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.73235 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 -0.11462 -5.73235 2 -0.11452 -5.47102 3 -0.11432 -5.20972 4 -0.11401 -4.94842 5 -0.11358 -4.68713 6 -0.11300 -4.42589 7 -0.11226 -4.16530 8 -0.11120 -3.91502 9 -0.10885 -3.65710 10 -0.10459 -3.39618 11 -0.09857 -3.13499 12 -0.09107 -2.87374 13 -0.08241 -2.61248 14 -0.07287 -2.35122 15 -0.06271 -2.08996 16 -0.05219 -1.82871 17 -0.04156 -1.56746 18 -0.03112 -1.30623 19 -0.02124 -1.04499 20 -0.01247 -0.78375 21 -0.00556 -0.52251 22 -0.00131 -0.26127 23 0.00000 0.00000 24 -0.00099 0.26112 25 -0.00332 0.52225 26 -0.00629 0.78340 27 -0.00947 1.04458 28 -0.01265 1.30579 29 -0.01571 1.56702 30 -0.01859 1.82828 31 -0.02125 2.08954 32 -0.02369 2.35082 33 -0.02590 2.61210 34 -0.02788 2.87339 35 -0.02966 3.13467 36 -0.03123 3.39595 37 -0.03261 3.65724 38 -0.03382 3.91851 39 -0.03487 4.17979 40 -0.03578 4.44105 41 -0.03657 4.70232 42 -0.03725 4.96359 43 -0.03783 5.22485 44 -0.03832 5.48612 45 -0.03874 5.74739 46 -0.03910 6.00866 47 -0.03941 6.26993 48 -0.03967 6.53118 49 -0.03989 6.79243 50 -0.04008 7.05366 51 -0.04024 7.31487 52 -0.04037 7.57605 53 -0.04049 7.83718 54 -0.04060 8.09828 55 -0.04069 8.35936 56 -0.04078 8.62045 57 -0.04086 8.88158 58 -0.04094 9.14276 59 -0.04102 9.40396 60 -0.04109 9.66515 61 -0.04116 9.92627 62 -0.04123 10.18731 63 -0.04129 10.44830 64 -0.04135 10.70927 65 -0.04140 10.97028 66 -0.04144 11.23135 67 -0.04148 11.49248 -------------------------------------------------------------------------- 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 -0.089193 -1.408576 0.326650 2 6 0 1.248292 -0.769538 -0.092395 3 6 0 1.247145 0.771367 -0.092448 4 6 0 -0.091247 1.408428 0.326708 5 6 0 -1.259132 0.668006 -0.256839 6 6 0 -1.258151 -0.669831 -0.256874 7 1 0 -0.101754 -2.474551 0.031505 8 1 0 2.049754 -1.141867 0.572065 9 1 0 2.048130 1.144937 0.571890 10 1 0 -0.178007 1.395335 1.434485 11 1 0 -2.069653 1.264902 -0.659572 12 1 0 -2.067795 -1.267892 -0.659641 13 1 0 -0.105379 2.474404 0.031644 14 1 0 1.503748 1.127669 -1.109369 15 1 0 1.505552 -1.125523 -1.109261 16 1 0 -0.176017 -1.395696 1.434424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540401 0.000000 3 C 2.591061 1.540905 0.000000 4 C 2.817005 2.591051 1.540400 0.000000 5 C 2.453856 2.894953 2.513789 1.500902 0.000000 6 C 1.500902 2.513812 2.894926 2.453852 1.337837 7 H 1.106151 2.178313 3.517226 3.894198 3.361299 8 H 2.169437 1.105656 2.178583 3.338875 3.861535 9 H 3.338970 2.178584 1.105656 2.169441 3.442708 10 H 3.016141 3.008715 2.179890 1.111246 2.135044 11 H 3.470207 3.933115 3.400934 2.215274 1.084169 12 H 2.215271 3.400965 3.933080 3.470204 2.136326 13 H 3.894205 3.517239 2.178315 1.106151 2.162740 14 H 3.321468 2.167691 1.107666 2.164522 2.927731 15 H 2.164525 1.107666 2.167689 3.321548 3.403946 16 H 1.111247 2.179887 3.008802 3.016178 2.879649 6 7 8 9 10 6 C 0.000000 7 H 2.162737 0.000000 8 H 3.442701 2.587902 0.000000 9 H 3.861570 4.244374 2.286804 0.000000 10 H 2.879638 4.117060 3.484836 2.400511 0.000000 11 H 2.136327 4.281789 4.927370 4.299654 2.824962 12 H 1.084169 2.408116 4.299673 4.927398 3.879361 13 H 3.361300 4.948957 4.244299 2.587847 1.771335 14 H 3.403797 4.105511 2.876827 1.767281 3.061232 15 H 2.927843 2.388442 1.767280 2.876742 3.957238 16 H 2.135037 1.771335 2.400448 3.485055 2.791032 11 12 13 14 15 11 H 0.000000 12 H 2.532795 0.000000 13 H 2.408121 4.281791 0.000000 14 H 3.604212 4.323990 2.388493 0.000000 15 H 4.324169 3.604335 4.105635 2.253192 0.000000 16 H 3.879363 2.824937 4.117093 3.957255 3.061209 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): 4.6174113 4.6014092 2.5921646 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243538 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.243537 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254887 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156309 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156308 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871403 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877754 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877755 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859088 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865393 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871403 0.000000 0.000000 0.000000 14 H 0.000000 0.871628 0.000000 0.000000 15 H 0.000000 0.000000 0.871629 0.000000 16 H 0.000000 0.000000 0.000000 0.859088 Mulliken charges: 1 1 C -0.254887 2 C -0.243538 3 C -0.243537 4 C -0.254887 5 C -0.156309 6 C -0.156308 7 H 0.128597 8 H 0.122246 9 H 0.122245 10 H 0.140912 11 H 0.134608 12 H 0.134607 13 H 0.128597 14 H 0.128372 15 H 0.128371 16 H 0.140912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 2 C 0.007078 3 C 0.007080 4 C 0.014622 5 C -0.021702 6 C -0.021701 APT charges: 1 1 C -0.254887 2 C -0.243538 3 C -0.243537 4 C -0.254887 5 C -0.156309 6 C -0.156308 7 H 0.128597 8 H 0.122246 9 H 0.122245 10 H 0.140912 11 H 0.134608 12 H 0.134607 13 H 0.128597 14 H 0.128372 15 H 0.128371 16 H 0.140912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 2 C 0.007078 3 C 0.007080 4 C 0.014622 5 C -0.021702 6 C -0.021701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= 0.0003 Z= 0.2494 Tot= 0.5167 N-N= 1.465307501339D+02 E-N=-2.511305957595D+02 KE=-2.116452863709D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 -0.012 41.015 2.546 0.002 21.042 This type of calculation cannot be archived. CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 4 minutes 37.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 17:45:27 2018.