Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1364. 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 27-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.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 1.26008 0.70573 -0.28506 H 1.84611 1.22314 -1.04416 C 1.26032 -0.70534 -0.28511 H 1.84663 -1.2225 -1.04417 C 0.37988 -1.41025 0.50962 H 0.26636 -2.48067 0.40066 H 0.06431 -1.04043 1.48023 C 0.37946 1.41029 0.5098 H 0.26555 2.48068 0.40094 H 0.06399 1.04021 1.48034 C -1.45655 0.69069 -0.25413 H -1.98409 1.24689 0.51059 H -1.29281 1.24284 -1.1717 C -1.45641 -0.69104 -0.25388 H -1.29297 -1.24348 -1.17133 H -1.98366 -1.24705 0.51118 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 1.260078 0.705728 -0.285059 2 1 0 1.846114 1.223143 -1.044163 3 6 0 1.260321 -0.705343 -0.285109 4 1 0 1.846632 -1.222504 -1.044174 5 6 0 0.379876 -1.410253 0.509618 6 1 0 0.266356 -2.480673 0.400660 7 1 0 0.064305 -1.040433 1.480227 8 6 0 0.379458 1.410292 0.509798 9 1 0 0.265546 2.480677 0.400939 10 1 0 0.063987 1.040205 1.480340 11 6 0 -1.456554 0.690685 -0.254130 12 1 0 -1.984092 1.246885 0.510588 13 1 0 -1.292809 1.242836 -1.171697 14 6 0 -1.456412 -0.691044 -0.253881 15 1 0 -1.292974 -1.243476 -1.171332 16 1 0 -1.983661 -1.247050 0.511183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089677 0.000000 3 C 1.411071 2.153689 0.000000 4 H 2.153690 2.445647 1.089677 0.000000 5 C 2.425622 3.390997 1.379736 2.144969 0.000000 6 H 3.407469 4.278014 2.147101 2.483507 1.081923 7 H 2.755936 3.830296 2.158507 3.095552 1.085557 8 C 1.379746 2.144971 2.425636 3.391024 2.820545 9 H 2.147122 2.483527 3.407486 4.278053 3.894126 10 H 2.158505 3.095571 2.755896 3.830254 2.654587 11 C 2.716850 3.437336 3.054712 3.898141 2.893048 12 H 3.383865 4.133799 3.869179 4.815559 3.556505 13 H 2.755330 3.141574 3.331653 3.993777 3.558592 14 C 3.054711 3.898119 2.716950 3.437603 2.114745 15 H 3.332109 3.994278 2.755775 3.142250 2.377359 16 H 3.869003 4.815406 3.383925 4.134112 2.369165 6 7 8 9 10 6 H 0.000000 7 H 1.811237 0.000000 8 C 3.894138 2.654639 0.000000 9 H 4.961350 3.688303 1.081920 0.000000 10 H 3.688258 2.080638 1.085559 1.811268 0.000000 11 C 3.668062 2.884055 2.114796 2.568816 2.332937 12 H 4.355604 3.219931 2.369192 2.568100 2.275470 13 H 4.332184 3.753369 2.377382 2.536514 2.985842 14 C 2.568876 2.332763 2.892963 3.667934 2.883810 15 H 2.536400 2.985665 3.558892 4.332475 3.753386 16 H 2.568388 2.275061 3.556093 4.355116 3.219264 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083334 1.818783 0.000000 14 C 1.381729 2.149053 2.146868 0.000000 15 H 2.146857 3.083569 2.486312 1.083333 0.000000 16 H 2.149038 2.493935 3.083649 1.082801 1.818768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991519 3.8662250 2.4556604 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0473290226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860188750 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95268 -0.92623 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153903 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153904 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862496 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268444 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865340 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850794 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268440 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865338 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850795 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280333 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856143 0.000000 0.000000 0.000000 14 C 0.000000 4.280333 0.000000 0.000000 15 H 0.000000 0.000000 0.856142 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.153903 2 H 0.137503 3 C -0.153904 4 H 0.137504 5 C -0.268444 6 H 0.134660 7 H 0.149206 8 C -0.268440 9 H 0.134662 10 H 0.149205 11 C -0.280333 12 H 0.137455 13 H 0.143857 14 C -0.280333 15 H 0.143858 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016400 3 C -0.016400 5 C 0.015422 8 C 0.015428 11 C 0.000979 14 C 0.000971 APT charges: 1 1 C -0.153903 2 H 0.137503 3 C -0.153904 4 H 0.137504 5 C -0.268444 6 H 0.134660 7 H 0.149206 8 C -0.268440 9 H 0.134662 10 H 0.149205 11 C -0.280333 12 H 0.137455 13 H 0.143857 14 C -0.280333 15 H 0.143858 16 H 0.137446 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016400 3 C -0.016400 5 C 0.015422 8 C 0.015428 11 C 0.000979 14 C 0.000971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0001 Z= 0.1478 Tot= 0.5517 N-N= 1.440473290226D+02 E-N=-2.461444734685D+02 KE=-2.102711934280D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.470 -0.002 60.149 -7.645 -0.001 24.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011341 0.000046560 -0.000004321 2 1 0.000001246 0.000000265 0.000000007 3 6 0.000015097 -0.000037154 -0.000013194 4 1 -0.000002830 -0.000000135 -0.000003196 5 6 0.000002713 -0.000015730 0.000019019 6 1 -0.000000337 -0.000000975 0.000000405 7 1 -0.000001786 0.000002192 0.000000016 8 6 0.000002212 0.000006194 0.000004424 9 1 0.000003861 0.000001385 0.000003614 10 1 -0.000002478 0.000001793 -0.000002049 11 6 -0.000003501 0.000005856 0.000001836 12 1 0.000000155 0.000000040 -0.000000091 13 1 -0.000005688 -0.000001525 0.000000538 14 6 -0.000022576 -0.000008902 -0.000007080 15 1 0.000009091 -0.000000593 0.000003261 16 1 -0.000006522 0.000000730 -0.000003188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046560 RMS 0.000010917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235126 0.699881 -0.283051 2 1 0 1.824773 1.225790 -1.033222 3 6 0 1.235366 -0.699505 -0.283101 4 1 0 1.825287 -1.225160 -1.033234 5 6 0 0.336006 -1.405396 0.509346 6 1 0 0.234568 -2.477488 0.401462 7 1 0 0.051045 -1.044335 1.493478 8 6 0 0.335591 1.405422 0.509524 9 1 0 0.233765 2.477485 0.401744 10 1 0 0.050715 1.044098 1.493585 11 6 0 -1.466964 0.697982 -0.243379 12 1 0 -2.020928 1.244205 0.510484 13 1 0 -1.329412 1.240170 -1.171688 14 6 0 -1.466819 -0.698348 -0.243133 15 1 0 -1.329597 -1.240818 -1.171325 16 1 0 -2.020485 -1.244388 0.511088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089504 0.000000 3 C 1.399386 2.148684 0.000000 4 H 2.148685 2.450951 1.089504 0.000000 5 C 2.422499 3.393977 1.391080 2.151742 0.000000 6 H 3.400787 4.278007 2.152080 2.481343 1.082271 7 H 2.756881 3.831943 2.162812 3.092718 1.086316 8 C 1.391089 2.151742 2.422513 3.394004 2.810818 9 H 2.152102 2.481365 3.400806 4.278047 3.885717 10 H 2.162811 3.092740 2.756838 3.831899 2.655209 11 C 2.702382 3.426071 3.042554 3.893747 2.870800 12 H 3.395272 4.144005 3.874434 4.824334 3.546198 13 H 2.767389 3.157255 3.336167 4.006138 3.549438 14 C 3.042555 3.893729 2.702481 3.426332 2.077575 15 H 3.336637 4.006654 2.767851 3.157944 2.371914 16 H 3.874254 4.824177 3.395321 4.144305 2.361986 6 7 8 9 10 6 H 0.000000 7 H 1.811107 0.000000 8 C 3.885728 2.655266 0.000000 9 H 4.954973 3.691677 1.082268 0.000000 10 H 3.691626 2.088432 1.086317 1.811138 0.000000 11 C 3.659869 2.890794 2.077628 2.544660 2.332422 12 H 4.353177 3.239871 2.362027 2.572245 2.301790 13 H 4.329182 3.771966 2.371922 2.539716 3.007802 14 C 2.544712 2.332259 2.870718 3.659749 2.890539 15 H 2.539612 3.007649 3.549746 4.329484 3.771982 16 H 2.572513 2.301380 3.545785 4.352693 3.239188 11 12 13 14 15 11 C 0.000000 12 H 1.083303 0.000000 13 H 1.083811 1.818767 0.000000 14 C 1.396330 2.156035 2.153821 0.000000 15 H 2.153810 3.079247 2.480988 1.083811 0.000000 16 H 2.156016 2.488593 3.079341 1.083307 1.818750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149622 3.9046946 2.4736826 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1648614734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.050548 -0.000009 0.008201 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.111553314883 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002148266 -0.005646984 -0.002614394 2 1 0.000443111 0.000181533 0.000568088 3 6 0.002149459 0.005657212 -0.002622447 4 1 0.000438820 -0.000181336 0.000564854 5 6 -0.015809267 0.003651903 -0.003195324 6 1 -0.000257459 0.000203380 -0.000173104 7 1 0.001147614 -0.000421397 0.000477894 8 6 -0.015807576 -0.003664146 -0.003211884 9 1 -0.000252761 -0.000202834 -0.000169718 10 1 0.001146028 0.000425432 0.000475652 11 6 0.013992198 0.008163373 0.005660758 12 1 -0.000798757 -0.000323970 -0.000483199 13 1 -0.000862343 -0.000322155 -0.000222192 14 6 0.013976485 -0.008164265 0.005649910 15 1 -0.000849114 0.000320290 -0.000219405 16 1 -0.000804702 0.000323964 -0.000485489 ------------------------------------------------------------------- Cartesian Forces: Max 0.015809267 RMS 0.005063906 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 = 0.000020177 at pt 45 Maximum DWI gradient std dev = 0.028351379 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.26130 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237420 0.693734 -0.285857 2 1 0 1.831189 1.228591 -1.025874 3 6 0 1.237653 -0.693352 -0.285912 4 1 0 1.831649 -1.227954 -1.025929 5 6 0 0.318716 -1.401389 0.505563 6 1 0 0.231655 -2.475247 0.399321 7 1 0 0.065819 -1.049379 1.502069 8 6 0 0.318297 1.401408 0.505723 9 1 0 0.230904 2.475253 0.399627 10 1 0 0.065461 1.049170 1.502162 11 6 0 -1.451531 0.706656 -0.237101 12 1 0 -2.032825 1.240868 0.505081 13 1 0 -1.340863 1.236849 -1.176141 14 6 0 -1.451400 -0.707022 -0.236867 15 1 0 -1.340919 -1.237510 -1.175759 16 1 0 -2.032446 -1.241060 0.505642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089155 0.000000 3 C 1.387087 2.143290 0.000000 4 H 2.143292 2.456544 1.089154 0.000000 5 C 2.420723 3.398479 1.404348 2.159749 0.000000 6 H 3.394624 4.278797 2.157945 2.479326 1.082608 7 H 2.758219 3.833559 2.167216 3.088822 1.086689 8 C 1.404346 2.159745 2.420728 3.398491 2.802797 9 H 2.157955 2.479340 3.394638 4.278824 3.879083 10 H 2.167218 3.088843 2.758192 3.833531 2.657552 11 C 2.689423 3.416259 3.032180 3.891559 2.851171 12 H 3.408730 4.156269 3.881096 4.834587 3.537127 13 H 2.781208 3.175620 3.341695 4.020279 3.541557 14 C 3.032206 3.891596 2.689535 3.416490 2.041240 15 H 3.342074 4.020744 2.781541 3.176119 2.368141 16 H 3.880969 4.834499 3.408825 4.156574 2.356622 6 7 8 9 10 6 H 0.000000 7 H 1.810153 0.000000 8 C 3.879083 2.657595 0.000000 9 H 4.950500 3.696710 1.082606 0.000000 10 H 3.696673 2.098549 1.086686 1.810157 0.000000 11 C 3.655496 2.900125 2.041264 2.522686 2.333156 12 H 4.352996 3.262442 2.356597 2.580561 2.331034 13 H 4.328343 3.791887 2.368240 2.546987 3.030887 14 C 2.522703 2.333037 2.851096 3.655427 2.899879 15 H 2.546736 3.030688 3.541789 4.328634 3.791842 16 H 2.580829 2.330734 3.536754 4.352582 3.261812 11 12 13 14 15 11 C 0.000000 12 H 1.083568 0.000000 13 H 1.084042 1.818058 0.000000 14 C 1.413678 2.163982 2.161733 0.000000 15 H 2.161734 3.073485 2.474359 1.084039 0.000000 16 H 2.163961 2.481928 3.073550 1.083573 1.818057 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4258999 3.9384068 2.4886951 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406751525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000205 0.000000 0.000165 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) = 0.107299036494 A.U. after 14 cycles NFock= 13 Conv=0.61D-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=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004042430 -0.010442345 -0.005166845 2 1 0.001043510 0.000453143 0.001254198 3 6 0.004033254 0.010445502 -0.005168938 4 1 0.001041085 -0.000452852 0.001252099 5 6 -0.032896711 0.007848746 -0.007415125 6 1 -0.000491725 0.000406798 -0.000359096 7 1 0.002352537 -0.000869129 0.001117954 8 6 -0.032897495 -0.007855505 -0.007429038 9 1 -0.000489321 -0.000406500 -0.000358501 10 1 0.002350073 0.000869895 0.001117129 11 6 0.029477471 0.016262594 0.012085298 12 1 -0.001760623 -0.000646833 -0.000960243 13 1 -0.001759932 -0.000637097 -0.000540583 14 6 0.029474460 -0.016258146 0.012075891 15 1 -0.001757522 0.000636456 -0.000542118 16 1 -0.001761491 0.000645273 -0.000962082 ------------------------------------------------------------------- Cartesian Forces: Max 0.032897495 RMS 0.010506718 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 = 0.000013454 at pt 17 Maximum DWI gradient std dev = 0.010503452 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.52258 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239525 0.688379 -0.288585 2 1 0 1.838133 1.231658 -1.017844 3 6 0 1.239754 -0.687995 -0.288641 4 1 0 1.838581 -1.231019 -1.017909 5 6 0 0.301338 -1.397295 0.501538 6 1 0 0.228618 -2.472904 0.397093 7 1 0 0.080321 -1.054693 1.509602 8 6 0 0.300919 1.397312 0.501692 9 1 0 0.227879 2.472911 0.397401 10 1 0 0.079950 1.054487 1.509689 11 6 0 -1.435930 0.715180 -0.230667 12 1 0 -2.044232 1.236985 0.499425 13 1 0 -1.351737 1.232998 -1.179942 14 6 0 -1.435800 -0.715544 -0.230438 15 1 0 -1.351786 -1.233659 -1.179565 16 1 0 -2.043856 -1.237187 0.499979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088716 0.000000 3 C 1.376374 2.138893 0.000000 4 H 2.138894 2.462677 1.088715 0.000000 5 C 2.419613 3.403183 1.417079 2.167829 0.000000 6 H 3.389070 4.279762 2.162990 2.477194 1.083111 7 H 2.759625 3.834747 2.170813 3.083972 1.087390 8 C 1.417076 2.167823 2.419616 3.403192 2.794607 9 H 2.162998 2.477205 3.389082 4.279785 3.872305 10 H 2.170816 3.083994 2.759598 3.834720 2.660192 11 C 2.676216 3.406741 3.021845 3.889712 2.831391 12 H 3.421256 4.168321 3.887308 4.844542 3.527200 13 H 2.793881 3.193987 3.346709 4.034324 3.532489 14 C 3.021877 3.889761 2.676329 3.406963 2.004550 15 H 3.347084 4.034790 2.794204 3.194461 2.363410 16 H 3.887188 4.844463 3.421349 4.168614 2.350654 6 7 8 9 10 6 H 0.000000 7 H 1.808588 0.000000 8 C 3.872303 2.660239 0.000000 9 H 4.945815 3.701723 1.083110 0.000000 10 H 3.701683 2.109180 1.087389 1.808589 0.000000 11 C 3.650846 2.908608 2.004568 2.500470 2.332779 12 H 4.351964 3.284200 2.350626 2.588516 2.359256 13 H 4.326462 3.810245 2.363506 2.553543 3.052164 14 C 2.500479 2.332677 2.831318 3.650788 2.908358 15 H 2.553283 3.051980 3.532714 4.326758 3.810193 16 H 2.588768 2.358977 3.526834 4.351567 3.283571 11 12 13 14 15 11 C 0.000000 12 H 1.084134 0.000000 13 H 1.084595 1.816546 0.000000 14 C 1.430724 2.171465 2.169203 0.000000 15 H 2.169208 3.066362 2.466658 1.084594 0.000000 16 H 2.171441 2.474172 3.066428 1.084137 1.816547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371410 3.9732468 2.5035852 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270228553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100379487528 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=9.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004985151 -0.012405743 -0.006883378 2 1 0.001587538 0.000715218 0.001897715 3 6 0.004974441 0.012408414 -0.006884570 4 1 0.001585364 -0.000714855 0.001896095 5 6 -0.046266696 0.011416591 -0.011337934 6 1 -0.000733300 0.000572520 -0.000531502 7 1 0.003172304 -0.001233800 0.001419534 8 6 -0.046266035 -0.011425642 -0.011353185 9 1 -0.000731163 -0.000572121 -0.000531217 10 1 0.003169458 0.001234393 0.001418511 11 6 0.041948399 0.021944161 0.017454652 12 1 -0.002372395 -0.000979025 -0.001337861 13 1 -0.002315217 -0.000964052 -0.000664400 14 6 0.041949806 -0.021937002 0.017441837 15 1 -0.002315353 0.000964536 -0.000665601 16 1 -0.002372301 0.000976408 -0.001338697 ------------------------------------------------------------------- Cartesian Forces: Max 0.046266696 RMS 0.014730767 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 = 0.000021088 at pt 28 Maximum DWI gradient std dev = 0.006504516 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.78387 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241273 0.684031 -0.291111 2 1 0 1.845527 1.235057 -1.009058 3 6 0 1.241499 -0.683646 -0.291167 4 1 0 1.845966 -1.234417 -1.009130 5 6 0 0.283866 -1.392925 0.497061 6 1 0 0.225095 -2.470340 0.394592 7 1 0 0.094085 -1.060111 1.515871 8 6 0 0.283447 1.392937 0.497209 9 1 0 0.224364 2.470349 0.394901 10 1 0 0.093701 1.059908 1.515954 11 6 0 -1.419975 0.723253 -0.223982 12 1 0 -2.054681 1.232564 0.493694 13 1 0 -1.361653 1.228625 -1.182887 14 6 0 -1.419844 -0.723614 -0.223758 15 1 0 -1.361704 -1.229283 -1.182516 16 1 0 -2.054303 -1.232779 0.494245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088210 0.000000 3 C 1.367677 2.135800 0.000000 4 H 2.135800 2.469474 1.088209 0.000000 5 C 2.419005 3.407853 1.428789 2.175750 0.000000 6 H 3.384208 4.280888 2.166937 2.474907 1.083872 7 H 2.761025 3.835442 2.173401 3.078165 1.088466 8 C 1.428786 2.175743 2.419008 3.407860 2.785862 9 H 2.166945 2.474917 3.384219 4.280909 3.865082 10 H 2.173405 3.078190 2.760998 3.835414 2.662836 11 C 2.662384 3.397321 3.011199 3.887840 2.810904 12 H 3.432219 4.179700 3.892644 4.853815 3.515965 13 H 2.804830 3.211893 3.350872 4.047911 3.521715 14 C 3.011237 3.887896 2.662497 3.397535 1.967279 15 H 3.351248 4.048381 2.805154 3.212357 2.357045 16 H 3.892527 4.853742 3.432307 4.179981 2.343649 6 7 8 9 10 6 H 0.000000 7 H 1.806426 0.000000 8 C 3.865080 2.662889 0.000000 9 H 4.940689 3.706440 1.083870 0.000000 10 H 3.706395 2.120019 1.088464 1.806427 0.000000 11 C 3.645260 2.915451 1.967293 2.477744 2.330651 12 H 4.349563 3.304301 2.343625 2.595365 2.385450 13 H 4.323025 3.826327 2.357132 2.558660 3.070873 14 C 2.477748 2.330563 2.810833 3.645211 2.915196 15 H 2.558403 3.070707 3.521937 4.323325 3.826270 16 H 2.595601 2.385185 3.515604 4.349178 3.303669 11 12 13 14 15 11 C 0.000000 12 H 1.085039 0.000000 13 H 1.085496 1.814174 0.000000 14 C 1.446867 2.178162 2.175902 0.000000 15 H 2.175909 3.057874 2.457908 1.085495 0.000000 16 H 2.178137 2.465343 3.057948 1.085042 1.814176 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498110 4.0105134 2.5189423 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4346420185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.916051268973E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.08D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004811012 -0.011842399 -0.007528660 2 1 0.001977698 0.000927418 0.002428347 3 6 0.004800093 0.011844779 -0.007529508 4 1 0.001975768 -0.000927088 0.002426991 5 6 -0.054807310 0.014236536 -0.014755837 6 1 -0.001004474 0.000720839 -0.000700577 7 1 0.003504357 -0.001456505 0.001368650 8 6 -0.054805328 -0.014247167 -0.014772357 9 1 -0.001002495 -0.000720524 -0.000700462 10 1 0.003501357 0.001457022 0.001367669 11 6 0.050502521 0.024476432 0.021343352 12 1 -0.002530232 -0.001272073 -0.001560905 13 1 -0.002449156 -0.001252217 -0.000576224 14 6 0.050506228 -0.024467179 0.021328599 15 1 -0.002450504 0.001253156 -0.000577724 16 1 -0.002529536 0.001268970 -0.001561354 ------------------------------------------------------------------- Cartesian Forces: Max 0.054807310 RMS 0.017436402 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 = 0.000018831 at pt 45 Maximum DWI gradient std dev = 0.004531545 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.04515 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242634 0.680611 -0.293415 2 1 0 1.853238 1.238756 -0.999528 3 6 0 1.242856 -0.680226 -0.293471 4 1 0 1.853671 -1.238114 -0.999604 5 6 0 0.266353 -1.388269 0.492108 6 1 0 0.220939 -2.467536 0.391754 7 1 0 0.106805 -1.065517 1.520759 8 6 0 0.265934 1.388278 0.492251 9 1 0 0.220215 2.467547 0.392063 10 1 0 0.106411 1.065316 1.520838 11 6 0 -1.403688 0.730799 -0.217050 12 1 0 -2.063857 1.227659 0.488036 13 1 0 -1.370335 1.223776 -1.184882 14 6 0 -1.403556 -0.731157 -0.216831 15 1 0 -1.370393 -1.224430 -1.184518 16 1 0 -2.063476 -1.227885 0.488585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087640 0.000000 3 C 1.360836 2.133910 0.000000 4 H 2.133911 2.476870 1.087639 0.000000 5 C 2.418767 3.412395 1.439451 2.183422 0.000000 6 H 3.379962 4.282133 2.169868 2.472482 1.084874 7 H 2.762299 3.835564 2.174969 3.071410 1.089838 8 C 1.439446 2.183414 2.418769 3.412400 2.776547 9 H 2.169875 2.472492 3.379973 4.282153 3.857389 10 H 2.174974 3.071439 2.762271 3.835536 2.665322 11 C 2.647899 3.387899 3.000171 3.885794 2.789693 12 H 3.441338 4.190060 3.896810 4.862112 3.503280 13 H 2.813779 3.228933 3.353894 4.060720 3.509105 14 C 3.000212 3.885856 2.648011 3.388107 1.929504 15 H 3.354274 4.061195 2.814106 3.229391 2.348798 16 H 3.896696 4.862042 3.441420 4.190328 2.335345 6 7 8 9 10 6 H 0.000000 7 H 1.803701 0.000000 8 C 3.857386 2.665382 0.000000 9 H 4.935083 3.710709 1.084873 0.000000 10 H 3.710659 2.130833 1.089836 1.803701 0.000000 11 C 3.638599 2.920329 1.929515 2.454460 2.326490 12 H 4.345576 3.322191 2.335325 2.600677 2.408962 13 H 4.317837 3.839701 2.348875 2.561947 3.086553 14 C 2.454460 2.326416 2.789624 3.638556 2.920070 15 H 2.561695 3.086404 3.509325 4.318140 3.839640 16 H 2.600897 2.408707 3.502924 4.345202 3.321555 11 12 13 14 15 11 C 0.000000 12 H 1.086204 0.000000 13 H 1.086663 1.810978 0.000000 14 C 1.461955 2.183986 2.181740 0.000000 15 H 2.181747 3.048126 2.448206 1.086663 0.000000 16 H 2.183960 2.455544 3.048209 1.086207 1.810980 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4642709 4.0505132 2.5349226 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5672316091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.817273131528E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-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 0.003924119 -0.010027018 -0.007433063 2 1 0.002221747 0.001085329 0.002845324 3 6 0.003913565 0.010028945 -0.007433778 4 1 0.002220010 -0.001085051 0.002844173 5 6 -0.059520899 0.016330357 -0.017597943 6 1 -0.001284787 0.000845186 -0.000862782 7 1 0.003465435 -0.001555606 0.001104950 8 6 -0.059517959 -0.016341800 -0.017615213 9 1 -0.001282966 -0.000844991 -0.000862808 10 1 0.003462477 0.001556072 0.001104070 11 6 0.055832522 0.024727304 0.023967276 12 1 -0.002359731 -0.001499946 -0.001640035 13 1 -0.002275175 -0.001477234 -0.000364617 14 6 0.055837528 -0.024716697 0.023951063 15 1 -0.002277122 0.001478555 -0.000366295 16 1 -0.002358766 0.001496596 -0.001640325 ------------------------------------------------------------------- Cartesian Forces: Max 0.059520899 RMS 0.018978401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014008 at pt 45 Maximum DWI gradient std dev = 0.003304946 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.30643 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243604 0.677981 -0.295495 2 1 0 1.861163 1.242712 -0.989256 3 6 0 1.243823 -0.677596 -0.295552 4 1 0 1.861590 -1.242069 -0.989335 5 6 0 0.248851 -1.383356 0.486690 6 1 0 0.216068 -2.464501 0.388530 7 1 0 0.118267 -1.070821 1.524242 8 6 0 0.248434 1.383362 0.486828 9 1 0 0.215350 2.464511 0.388839 10 1 0 0.117862 1.070621 1.524318 11 6 0 -1.387117 0.737786 -0.209887 12 1 0 -2.071563 1.222342 0.482596 13 1 0 -1.377598 1.218515 -1.185913 14 6 0 -1.386984 -0.738141 -0.209673 15 1 0 -1.377663 -1.219165 -1.185554 16 1 0 -2.071178 -1.222579 0.483144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087016 0.000000 3 C 1.355577 2.133053 0.000000 4 H 2.133053 2.484781 1.087015 0.000000 5 C 2.418772 3.416753 1.449127 2.190785 0.000000 6 H 3.376227 4.283463 2.171929 2.469938 1.086086 7 H 2.763356 3.835074 2.175581 3.063751 1.091441 8 C 1.449122 2.190777 2.418773 3.416756 2.766718 9 H 2.171937 2.469947 3.376238 4.283481 3.849257 10 H 2.175587 3.063783 2.763327 3.835046 2.667552 11 C 2.632793 3.378415 2.988727 3.883487 2.767826 12 H 3.448490 4.199178 3.899623 4.869250 3.489126 13 H 2.820588 3.244816 3.355566 4.072525 3.494664 14 C 2.988772 3.883553 2.632904 3.378617 1.891344 15 H 3.355951 4.073004 2.820920 3.245272 2.338570 16 H 3.899511 4.869181 3.448566 4.199434 2.325596 6 7 8 9 10 6 H 0.000000 7 H 1.800485 0.000000 8 C 3.849254 2.667618 0.000000 9 H 4.929012 3.714451 1.086085 0.000000 10 H 3.714397 2.141443 1.091439 1.800485 0.000000 11 C 3.630833 2.923089 1.891351 2.430629 2.320175 12 H 4.339920 3.337511 2.325582 2.604179 2.429360 13 H 4.310829 3.850145 2.338636 2.563169 3.098972 14 C 2.430625 2.320111 2.767757 3.630795 2.922825 15 H 2.562925 3.098840 3.494882 4.311134 3.850081 16 H 2.604384 2.429112 3.488774 4.339556 3.336871 11 12 13 14 15 11 C 0.000000 12 H 1.087563 0.000000 13 H 1.088034 1.807076 0.000000 14 C 1.475927 2.188921 2.186695 0.000000 15 H 2.186704 3.037297 2.437680 1.088033 0.000000 16 H 2.188896 2.444921 3.037392 1.087565 1.807078 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807009 4.0933435 2.5515921 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7265144078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.712824073279E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002719281 -0.007926704 -0.006937766 2 1 0.002349845 0.001192591 0.003165754 3 6 0.002709261 0.007928111 -0.006938420 4 1 0.002348275 -0.001192382 0.003164761 5 6 -0.061475568 0.017711949 -0.019811155 6 1 -0.001548538 0.000937041 -0.001011769 7 1 0.003190144 -0.001565937 0.000747277 8 6 -0.061471983 -0.017723670 -0.019828691 9 1 -0.001546896 -0.000936960 -0.001011933 10 1 0.003187359 0.001566357 0.000746530 11 6 0.058683156 0.023620910 0.025580369 12 1 -0.001997557 -0.001657168 -0.001605687 13 1 -0.001918462 -0.001635795 -0.000107368 14 6 0.058688836 -0.023609497 0.025563166 15 1 -0.001920618 0.001637423 -0.000109133 16 1 -0.001996535 0.001653731 -0.001605935 ------------------------------------------------------------------- Cartesian Forces: Max 0.061475568 RMS 0.019695473 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 = 0.000010191 at pt 45 Maximum DWI gradient std dev = 0.002476431 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56771 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244197 0.675986 -0.297366 2 1 0 1.869226 1.246885 -0.978228 3 6 0 1.244413 -0.675600 -0.297422 4 1 0 1.869648 -1.246242 -0.978311 5 6 0 0.231410 -1.378234 0.480833 6 1 0 0.210453 -2.461263 0.384890 7 1 0 0.128352 -1.075972 1.526374 8 6 0 0.230994 1.378236 0.480966 9 1 0 0.209740 2.461274 0.385198 10 1 0 0.127939 1.075773 1.526448 11 6 0 -1.370321 0.744217 -0.202515 12 1 0 -2.077717 1.216689 0.477499 13 1 0 -1.383356 1.212906 -1.186029 14 6 0 -1.370186 -0.744569 -0.202306 15 1 0 -1.383429 -1.213549 -1.185676 16 1 0 -2.077329 -1.216938 0.478046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086352 0.000000 3 C 1.351587 2.133035 0.000000 4 H 2.133035 2.493127 1.086351 0.000000 5 C 2.418915 3.420899 1.457926 2.197804 0.000000 6 H 3.372897 4.284855 2.173296 2.467290 1.087473 7 H 2.764145 3.833972 2.175345 3.055250 1.093225 8 C 1.457921 2.197795 2.418915 3.420901 2.756470 9 H 2.173303 2.467299 3.372907 4.284872 3.840760 10 H 2.175353 3.055285 2.764114 3.833943 2.669488 11 C 2.617127 3.368838 2.976865 3.880875 2.745415 12 H 3.453677 4.206948 3.901001 4.875152 3.473572 13 H 2.825250 3.259391 3.355778 4.083208 3.478491 14 C 2.976913 3.880945 2.617237 3.369033 1.852922 15 H 3.356167 4.083691 2.825586 3.259843 2.326387 16 H 3.900892 4.875085 3.453747 4.207192 2.314368 6 7 8 9 10 6 H 0.000000 7 H 1.796875 0.000000 8 C 3.840756 2.669560 0.000000 9 H 4.922537 3.717663 1.087472 0.000000 10 H 3.717605 2.151745 1.093223 1.796874 0.000000 11 C 3.622016 2.923725 1.852926 2.406301 2.311715 12 H 4.332624 3.350101 2.314359 2.605758 2.446440 13 H 4.302038 3.857636 2.326442 2.562252 3.108110 14 C 2.406295 2.311662 2.745349 3.621983 2.923459 15 H 2.562016 3.107994 3.478708 4.302343 3.857570 16 H 2.605949 2.446199 3.473225 4.332269 3.349459 11 12 13 14 15 11 C 0.000000 12 H 1.089063 0.000000 13 H 1.089558 1.802630 0.000000 14 C 1.488786 2.193004 2.190797 0.000000 15 H 2.190805 3.025598 2.426455 1.089557 0.000000 16 H 2.192979 2.433628 3.025704 1.089065 1.802632 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991384 4.1389606 2.5689504 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9126598126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.606501644783E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-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=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001442431 -0.006012775 -0.006255801 2 1 0.002389282 0.001254500 0.003404603 3 6 0.001432973 0.006013662 -0.006256421 4 1 0.002387849 -0.001254364 0.003403736 5 6 -0.061362862 0.018398061 -0.021363103 6 1 -0.001774732 0.000991253 -0.001142983 7 1 0.002781558 -0.001518551 0.000372215 8 6 -0.061358891 -0.018409663 -0.021380459 9 1 -0.001773284 -0.000991279 -0.001143276 10 1 0.002779033 0.001518938 0.000371603 11 6 0.059545818 0.021751247 0.026347988 12 1 -0.001545178 -0.001747085 -0.001488031 13 1 -0.001474714 -0.001733060 0.000144867 14 6 0.059551773 -0.021739489 0.026330296 15 1 -0.001476830 0.001734917 0.000143086 16 1 -0.001544224 0.001743688 -0.001488320 ------------------------------------------------------------------- Cartesian Forces: Max 0.061362862 RMS 0.019788442 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= -0.0038903472 Current lowest Hessian eigenvalue = 0.0003102183 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007937 at pt 45 Maximum DWI gradient std dev = 0.001967645 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82900 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244435 0.674479 -0.299046 2 1 0 1.877388 1.251246 -0.966405 3 6 0 1.244648 -0.674093 -0.299103 4 1 0 1.877806 -1.250602 -0.966490 5 6 0 0.214071 -1.372957 0.474569 6 1 0 0.204098 -2.457870 0.380800 7 1 0 0.137029 -1.080959 1.527259 8 6 0 0.213656 1.372957 0.474697 9 1 0 0.203390 2.457881 0.381107 10 1 0 0.136607 1.080761 1.527331 11 6 0 -1.353356 0.750111 -0.194958 12 1 0 -2.082324 1.210768 0.472841 13 1 0 -1.387609 1.206992 -1.185316 14 6 0 -1.353219 -0.750460 -0.194754 15 1 0 -1.387688 -1.207629 -1.184970 16 1 0 -2.081933 -1.211028 0.473387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085660 0.000000 3 C 1.348572 2.133678 0.000000 4 H 2.133677 2.501848 1.085660 0.000000 5 C 2.419116 3.424831 1.465970 2.204458 0.000000 6 H 3.369882 4.286304 2.174138 2.464546 1.089003 7 H 2.764652 3.832282 2.174387 3.045959 1.095151 8 C 1.465965 2.204448 2.419116 3.424832 2.745914 9 H 2.174145 2.464554 3.369891 4.286319 3.831993 10 H 2.174396 3.045997 2.764620 3.832254 2.671150 11 C 2.600975 3.359163 2.964596 3.877953 2.722593 12 H 3.456984 4.213358 3.900941 4.879820 3.456743 13 H 2.827843 3.272627 3.354494 4.092748 3.460742 14 C 2.964647 3.878027 2.601084 3.359351 1.814358 15 H 3.354886 4.093233 2.828182 3.273076 2.312365 16 H 3.900834 4.879756 3.457048 4.213590 2.301707 6 7 8 9 10 6 H 0.000000 7 H 1.792973 0.000000 8 C 3.831989 2.671228 0.000000 9 H 4.915751 3.720410 1.089002 0.000000 10 H 3.720349 2.161720 1.095150 1.792972 0.000000 11 C 3.612244 2.922344 1.814360 2.381551 2.301217 12 H 4.323784 3.359961 2.301703 2.605417 2.460185 13 H 4.291557 3.862292 2.312409 2.559235 3.114100 14 C 2.381544 2.301173 2.722528 3.612215 2.922076 15 H 2.559008 3.114000 3.460956 4.291863 3.862225 16 H 2.605595 2.459950 3.456401 4.323437 3.359318 11 12 13 14 15 11 C 0.000000 12 H 1.090667 0.000000 13 H 1.091202 1.797812 0.000000 14 C 1.500571 2.196290 2.194086 0.000000 15 H 2.194094 3.013221 2.414621 1.091201 0.000000 16 H 2.196264 2.421796 3.013338 1.090669 1.797814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195202 4.1872419 2.5869519 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1248476765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.501257649042E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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 0.000228568 -0.004441509 -0.005499626 2 1 0.002360611 0.001276054 0.003570610 3 6 0.000219661 0.004441912 -0.005500226 4 1 0.002359293 -0.001275990 0.003569846 5 6 -0.059556513 0.018400835 -0.022227287 6 1 -0.001947837 0.001004699 -0.001253440 7 1 0.002312155 -0.001437693 0.000025484 8 6 -0.059552362 -0.018411983 -0.022244048 9 1 -0.001946589 -0.001004817 -0.001253847 10 1 0.002309941 0.001438063 0.000024997 11 6 0.058687693 0.019441447 0.026354154 12 1 -0.001071928 -0.001775961 -0.001312575 13 1 -0.001011666 -0.001776511 0.000362088 14 6 0.058693669 -0.019429761 0.026336489 15 1 -0.001013586 0.001778515 0.000360341 16 1 -0.001071110 0.001772699 -0.001312961 ------------------------------------------------------------------- Cartesian Forces: Max 0.059556513 RMS 0.019354647 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 = 0.000006797 at pt 67 Maximum DWI gradient std dev = 0.001660920 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09029 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244339 0.673335 -0.300557 2 1 0 1.885651 1.255779 -0.953700 3 6 0 1.244550 -0.672949 -0.300614 4 1 0 1.886064 -1.255135 -0.953788 5 6 0 0.196870 -1.367589 0.467928 6 1 0 0.197016 -2.454377 0.376214 7 1 0 0.144331 -1.085814 1.527017 8 6 0 0.196456 1.367585 0.468052 9 1 0 0.196312 2.454387 0.376520 10 1 0 0.143903 1.085618 1.527087 11 6 0 -1.336273 0.755490 -0.187235 12 1 0 -2.085446 1.204622 0.468693 13 1 0 -1.390413 1.200790 -1.183880 14 6 0 -1.336135 -0.755835 -0.187036 15 1 0 -1.390499 -1.201420 -1.183540 16 1 0 -2.085051 -1.204893 0.469238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084951 0.000000 3 C 1.346285 2.134836 0.000000 4 H 2.134835 2.510914 1.084950 0.000000 5 C 2.419325 3.428566 1.473368 2.210723 0.000000 6 H 3.367119 4.287822 2.174605 2.461701 1.090650 7 H 2.764896 3.830040 2.172826 3.035901 1.097190 8 C 1.473363 2.210714 2.419324 3.428566 2.735175 9 H 2.174612 2.461709 3.367127 4.287835 3.823069 10 H 2.172836 3.035942 2.764864 3.830012 2.672611 11 C 2.584405 3.349411 2.951938 3.874748 2.699488 12 H 3.458536 4.218463 3.899484 4.883313 3.438784 13 H 2.828495 3.284601 3.351729 4.101196 3.441586 14 C 2.951992 3.874825 2.584512 3.349593 1.775761 15 H 3.352124 4.101684 2.828837 3.285047 2.296672 16 H 3.899380 4.883250 3.458595 4.218683 2.287715 6 7 8 9 10 6 H 0.000000 7 H 1.788879 0.000000 8 C 3.823065 2.672694 0.000000 9 H 4.908764 3.722817 1.090649 0.000000 10 H 3.722753 2.171432 1.097189 1.788877 0.000000 11 C 3.601624 2.919118 1.775760 2.356457 2.288844 12 H 4.313520 3.367202 2.287714 2.603234 2.470699 13 H 4.279494 3.864319 2.296705 2.554222 3.117167 14 C 2.356448 2.288808 2.699424 3.601598 2.918848 15 H 2.554004 3.117080 3.441798 4.279799 3.864250 16 H 2.603400 2.470470 3.438448 4.313183 3.366559 11 12 13 14 15 11 C 0.000000 12 H 1.092346 0.000000 13 H 1.092943 1.792786 0.000000 14 C 1.511325 2.198826 2.196594 0.000000 15 H 2.196602 3.000310 2.402210 1.092942 0.000000 16 H 2.198801 2.409515 3.000439 1.092348 1.792789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417289 4.2380402 2.6055247 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3617808779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.399679819381E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847891 -0.003218082 -0.004722481 2 1 0.002278289 0.001260633 0.003666535 3 6 -0.000856271 0.003218058 -0.004723060 4 1 0.002277073 -0.001260637 0.003665854 5 6 -0.056218989 0.017717314 -0.022369590 6 1 -0.002056270 0.000975120 -0.001341048 7 1 0.001832166 -0.001341658 -0.000266340 8 6 -0.056214815 -0.017727687 -0.022385343 9 1 -0.002055227 -0.000975304 -0.001341556 10 1 0.001830287 0.001342025 -0.000266713 11 6 0.056214308 0.016846855 0.025623835 12 1 -0.000624396 -0.001750085 -0.001099762 13 1 -0.000576513 -0.001772840 0.000527450 14 6 0.056220132 -0.016835642 0.025606716 15 1 -0.000578137 0.001774906 0.000525770 16 1 -0.000623746 0.001747024 -0.001100268 ------------------------------------------------------------------- Cartesian Forces: Max 0.056220132 RMS 0.018427272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006510 at pt 29 Maximum DWI gradient std dev = 0.001489154 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35159 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243923 0.672459 -0.301918 2 1 0 1.894062 1.260487 -0.939959 3 6 0 1.244131 -0.672073 -0.301975 4 1 0 1.894471 -1.259843 -0.940049 5 6 0 0.179844 -1.362198 0.460932 6 1 0 0.189206 -2.450846 0.371049 7 1 0 0.150339 -1.090621 1.525770 8 6 0 0.179431 1.362191 0.461051 9 1 0 0.188505 2.450856 0.371352 10 1 0 0.149904 1.090426 1.525838 11 6 0 -1.319119 0.760364 -0.179359 12 1 0 -2.087174 1.198264 0.465112 13 1 0 -1.391867 1.194277 -1.181826 14 6 0 -1.318978 -0.760705 -0.179165 15 1 0 -1.391958 -1.194900 -1.181492 16 1 0 -2.086777 -1.198547 0.465655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084230 0.000000 3 C 1.344532 2.136404 0.000000 4 H 2.136403 2.520330 1.084229 0.000000 5 C 2.419512 3.432131 1.480206 2.216568 0.000000 6 H 3.364573 4.289437 2.174825 2.458739 1.092393 7 H 2.764927 3.827283 2.170764 3.025045 1.099319 8 C 1.480201 2.216559 2.419510 3.432129 2.724390 9 H 2.174832 2.458748 3.364581 4.289450 3.814116 10 H 2.170776 3.025089 2.764894 3.827255 2.674002 11 C 2.567475 3.339636 2.938905 3.871310 2.676216 12 H 3.458470 4.222362 3.896688 4.885721 3.419847 13 H 2.827352 3.295484 3.347519 4.108671 3.421183 14 C 2.938961 3.871389 2.567580 3.339811 1.737235 15 H 3.347916 4.109159 2.827696 3.295926 2.279497 16 H 3.896587 4.885661 3.458523 4.222570 2.272526 6 7 8 9 10 6 H 0.000000 7 H 1.784686 0.000000 8 C 3.814112 2.674091 0.000000 9 H 4.901702 3.725077 1.092391 0.000000 10 H 3.725009 2.181047 1.099318 1.784684 0.000000 11 C 3.590245 2.914261 1.737232 2.331089 2.274789 12 H 4.301949 3.372011 2.272529 2.599325 2.478162 13 H 4.265927 3.863966 2.279521 2.547337 3.117577 14 C 2.331079 2.274762 2.676153 3.590223 2.913990 15 H 2.547129 3.117502 3.421392 4.266230 3.863896 16 H 2.599481 2.477939 3.419518 4.301621 3.371369 11 12 13 14 15 11 C 0.000000 12 H 1.094079 0.000000 13 H 1.094766 1.787700 0.000000 14 C 1.521069 2.200632 2.198317 0.000000 15 H 2.198325 2.986949 2.389177 1.094765 0.000000 16 H 2.200608 2.396811 2.987089 1.094081 1.787703 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656218 4.2912154 2.6245808 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6220076652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.304287597294E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 -0.001739936 -0.002289854 -0.003944468 2 1 0.002151938 0.001209248 0.003689369 3 6 -0.001747782 0.002289474 -0.003945045 4 1 0.002150814 -0.001209315 0.003688756 5 6 -0.051377345 0.016324543 -0.021742009 6 1 -0.002090505 0.000900295 -0.001404050 7 1 0.001376773 -0.001244214 -0.000488027 8 6 -0.051373267 -0.016333797 -0.021756335 9 1 -0.002089666 -0.000900519 -0.001404639 10 1 0.001375234 0.001244592 -0.000488299 11 6 0.052116296 0.014027450 0.024140085 12 1 -0.000234428 -0.001673906 -0.000865388 13 1 -0.000202381 -0.001726176 0.000631806 14 6 0.052121858 -0.014017141 0.024124044 15 1 -0.000203653 0.001728222 0.000630226 16 1 -0.000233950 0.001671099 -0.000866025 ------------------------------------------------------------------- Cartesian Forces: Max 0.052121858 RMS 0.016999841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006751 at pt 29 Maximum DWI gradient std dev = 0.001431353 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61289 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243191 0.671776 -0.303146 2 1 0 1.902740 1.265395 -0.924910 3 6 0 1.243397 -0.671391 -0.303203 4 1 0 1.903145 -1.264752 -0.925003 5 6 0 0.163035 -1.356871 0.453586 6 1 0 0.180633 -2.447359 0.365153 7 1 0 0.155166 -1.095533 1.523623 8 6 0 0.162624 1.356861 0.453700 9 1 0 0.179935 2.447368 0.365453 10 1 0 0.154726 1.095340 1.523691 11 6 0 -1.301937 0.764719 -0.171335 12 1 0 -2.087612 1.191675 0.462152 13 1 0 -1.392085 1.187382 -1.179254 14 6 0 -1.301795 -0.765057 -0.171147 15 1 0 -1.392181 -1.187997 -1.178926 16 1 0 -2.087213 -1.191968 0.462692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083504 0.000000 3 C 1.343167 2.138316 0.000000 4 H 2.138314 2.530147 1.083503 0.000000 5 C 2.419667 3.435564 1.486537 2.221930 0.000000 6 H 3.362240 4.291207 2.174909 2.455628 1.094210 7 H 2.764826 3.824044 2.168279 3.013276 1.101517 8 C 1.486533 2.221922 2.419664 3.435562 2.713731 9 H 2.174916 2.455637 3.362247 4.291218 3.805296 10 H 2.168293 3.013324 2.764793 3.824016 2.675543 11 C 2.550233 3.329941 2.925496 3.867727 2.652888 12 H 3.456909 4.225197 3.892608 4.887163 3.400084 13 H 2.824552 3.305549 3.341895 4.115355 3.399674 14 C 2.925554 3.867808 2.550335 3.330110 1.698900 15 H 3.342294 4.115843 2.824896 3.305985 2.261042 16 H 3.892511 4.887106 3.456958 4.225393 2.256301 6 7 8 9 10 6 H 0.000000 7 H 1.780488 0.000000 8 C 3.805293 2.675636 0.000000 9 H 4.894727 3.727481 1.094209 0.000000 10 H 3.727411 2.190873 1.101515 1.780485 0.000000 11 C 3.578167 2.908019 1.698893 2.305514 2.259267 12 H 4.289162 3.374625 2.256306 2.593817 2.482785 13 H 4.250879 3.861506 2.261057 2.538687 3.115606 14 C 2.305504 2.259246 2.652827 3.578147 2.907749 15 H 2.538487 3.115542 3.399880 4.251180 3.861435 16 H 2.593963 2.482567 3.399761 4.288844 3.373987 11 12 13 14 15 11 C 0.000000 12 H 1.095848 0.000000 13 H 1.096663 1.782691 0.000000 14 C 1.529777 2.201676 2.199194 0.000000 15 H 2.199200 2.973146 2.375379 1.096662 0.000000 16 H 2.201653 2.383643 2.973297 1.095850 1.782694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910445 4.3466541 2.6440135 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9040799574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.217710328070E-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=9.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002406585 -0.001590350 -0.003166007 2 1 0.001986902 0.001119470 0.003629438 3 6 -0.002413860 0.001589694 -0.003166601 4 1 0.001985865 -0.001119590 0.003628882 5 6 -0.044974354 0.014179866 -0.020282217 6 1 -0.002040887 0.000777684 -0.001440454 7 1 0.000971272 -0.001155978 -0.000630419 8 6 -0.044970472 -0.014187627 -0.020294681 9 1 -0.002040246 -0.000777915 -0.001441104 10 1 0.000970065 0.001156382 -0.000630599 11 6 0.046302215 0.010995710 0.021856334 12 1 0.000075186 -0.001548675 -0.000621529 13 1 0.000086429 -0.001636552 0.000670395 14 6 0.046307426 -0.010986769 0.021841909 15 1 0.000085539 0.001638493 0.000668943 16 1 0.000075505 0.001546160 -0.000622290 ------------------------------------------------------------------- Cartesian Forces: Max 0.046307426 RMS 0.015041365 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 = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509309 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87420 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242128 0.671234 -0.304246 2 1 0 1.911918 1.270553 -0.908076 3 6 0 1.242331 -0.670848 -0.304303 4 1 0 1.912317 -1.269911 -0.908171 5 6 0 0.146513 -1.351735 0.445862 6 1 0 0.171194 -2.444030 0.358236 7 1 0 0.158962 -1.100829 1.520655 8 6 0 0.146103 1.351722 0.445971 9 1 0 0.170499 2.444037 0.358533 10 1 0 0.158516 1.100638 1.520721 11 6 0 -1.284787 0.768496 -0.163152 12 1 0 -2.086857 1.184785 0.459898 13 1 0 -1.391199 1.179961 -1.176250 14 6 0 -1.284643 -0.768831 -0.162969 15 1 0 -1.391298 -1.180566 -1.175929 16 1 0 -2.086457 -1.185089 0.460434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082780 0.000000 3 C 1.342082 2.140544 0.000000 4 H 2.140542 2.540464 1.082780 0.000000 5 C 2.419801 3.438924 1.492371 2.226693 0.000000 6 H 3.360156 4.293226 2.174963 2.452315 1.096082 7 H 2.764727 3.820346 2.165420 3.000339 1.103761 8 C 1.492368 2.226686 2.419798 3.438920 2.703457 9 H 2.174971 2.452326 3.360162 4.293236 3.796852 10 H 2.165435 3.000391 2.764694 3.820319 2.677611 11 C 2.532720 3.320526 2.911695 3.864147 2.629619 12 H 3.453953 4.227163 3.887270 4.887794 3.379655 13 H 2.820214 3.315223 3.334856 4.121523 3.377171 14 C 2.911755 3.864230 2.532820 3.320687 1.660921 15 H 3.335255 4.122010 2.820558 3.315652 2.241510 16 H 3.887177 4.887739 3.453997 4.227347 2.239227 6 7 8 9 10 6 H 0.000000 7 H 1.776388 0.000000 8 C 3.796849 2.677708 0.000000 9 H 4.888067 3.730514 1.096080 0.000000 10 H 3.730443 2.201467 1.103760 1.776386 0.000000 11 C 3.565396 2.900688 1.660913 2.279792 2.242515 12 H 4.275210 3.375342 2.239235 2.586822 2.484779 13 H 4.234268 3.857239 2.241517 2.528309 3.111521 14 C 2.279782 2.242500 2.629561 3.565379 2.900420 15 H 2.528118 3.111467 3.377373 4.234564 3.857167 16 H 2.586960 2.484567 3.379341 4.274902 3.374709 11 12 13 14 15 11 C 0.000000 12 H 1.097635 0.000000 13 H 1.098633 1.777904 0.000000 14 C 1.537327 2.201845 2.199064 0.000000 15 H 2.199069 2.958820 2.360527 1.098631 0.000000 16 H 2.201824 2.369874 2.958982 1.097637 1.777906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178178 4.4042740 2.6636726 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2064692243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.142786102508E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002795502 -0.001056680 -0.002372544 2 1 0.001783825 0.000983651 0.003467263 3 6 -0.002802128 0.001055842 -0.002373188 4 1 0.001782874 -0.000983815 0.003466754 5 6 -0.036914492 0.011227950 -0.017918812 6 1 -0.001894906 0.000604595 -0.001447271 7 1 0.000634847 -0.001085656 -0.000687576 8 6 -0.036910911 -0.011233808 -0.017928970 9 1 -0.001894455 -0.000604797 -0.001447957 10 1 0.000633953 0.001086099 -0.000687670 11 6 0.038629731 0.007757593 0.018708732 12 1 0.000286577 -0.001370805 -0.000377762 13 1 0.000269916 -0.001497926 0.000641226 14 6 0.038634494 -0.007750529 0.018696464 15 1 0.000269414 0.001499670 0.000639935 16 1 0.000286764 0.001368615 -0.000378625 ------------------------------------------------------------------- Cartesian Forces: Max 0.038634494 RMS 0.012509968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007994 at pt 19 Maximum DWI gradient std dev = 0.001814039 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13549 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240695 0.670793 -0.305201 2 1 0 1.922069 1.276037 -0.888554 3 6 0 1.240895 -0.670408 -0.305259 4 1 0 1.922463 -1.275395 -0.888652 5 6 0 0.130413 -1.347034 0.437672 6 1 0 0.160663 -2.441067 0.349688 7 1 0 0.161927 -1.107079 1.516889 8 6 0 0.130005 1.347019 0.437777 9 1 0 0.159970 2.441074 0.349981 10 1 0 0.161476 1.106890 1.516956 11 6 0 -1.267782 0.771542 -0.154773 12 1 0 -2.084987 1.177462 0.458521 13 1 0 -1.389371 1.171746 -1.172883 14 6 0 -1.267635 -0.771874 -0.154595 15 1 0 -1.389472 -1.172342 -1.172570 16 1 0 -2.084587 -1.177779 0.459051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082077 0.000000 3 C 1.341201 2.143100 0.000000 4 H 2.143098 2.551432 1.082077 0.000000 5 C 2.419961 3.442297 1.497644 2.230630 0.000000 6 H 3.358426 4.295656 2.175107 2.448718 1.097982 7 H 2.764884 3.816215 2.162193 2.985707 1.106021 8 C 1.497641 2.230624 2.419957 3.442292 2.694053 9 H 2.175115 2.448729 3.358431 4.295664 3.789238 10 H 2.162209 2.985762 2.764851 3.816190 2.680963 11 C 2.515002 3.311812 2.897469 3.860854 2.606589 12 H 3.449659 4.228573 3.880654 4.887846 3.358797 13 H 2.814440 3.325260 3.326350 4.127655 3.353786 14 C 2.897532 3.860939 2.515098 3.311963 1.623616 15 H 3.326748 4.128139 2.814781 3.325679 2.221136 16 H 3.880567 4.887795 3.449699 4.228745 2.221560 6 7 8 9 10 6 H 0.000000 7 H 1.772536 0.000000 8 C 3.789234 2.681062 0.000000 9 H 4.882141 3.735112 1.097981 0.000000 10 H 3.735039 2.213969 1.106019 1.772534 0.000000 11 C 3.551872 2.892704 1.623606 2.254016 2.224840 12 H 4.260111 3.374595 2.221570 2.578435 2.484324 13 H 4.215833 3.851550 2.221137 2.516102 3.105570 14 C 2.254006 2.224830 2.606532 3.551857 2.892438 15 H 2.515919 3.105525 3.353983 4.216124 3.851478 16 H 2.578566 2.484118 3.358492 4.259815 3.373970 11 12 13 14 15 11 C 0.000000 12 H 1.099420 0.000000 13 H 1.100680 1.773526 0.000000 14 C 1.543416 2.200883 2.197587 0.000000 15 H 2.197591 2.943769 2.344088 1.100678 0.000000 16 H 2.200864 2.355241 2.943943 1.099422 1.773528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456507 4.4639834 2.6832689 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5268166801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.825567691226E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 -0.002818963 -0.000633985 -0.001531674 2 1 0.001535452 0.000784955 0.003165722 3 6 -0.002824796 0.000633091 -0.001532417 4 1 0.001534593 -0.000785148 0.003165255 5 6 -0.027140303 0.007425234 -0.014590823 6 1 -0.001632981 0.000379789 -0.001418955 7 1 0.000383154 -0.001041083 -0.000655916 8 6 -0.027137197 -0.007428788 -0.014598269 9 1 -0.001632706 -0.000379924 -0.001419648 10 1 0.000382548 0.001041573 -0.000655929 11 6 0.028962081 0.004374419 0.014639743 12 1 0.000383908 -0.001129321 -0.000143145 13 1 0.000327553 -0.001294445 0.000545538 14 6 0.028966230 -0.004369749 0.014630141 15 1 0.000327429 0.001295889 0.000544448 16 1 0.000383997 0.001127492 -0.000144072 ------------------------------------------------------------------- Cartesian Forces: Max 0.028966230 RMS 0.009377734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008677 at pt 19 Maximum DWI gradient std dev = 0.002626810 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.39673 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238816 0.670433 -0.305906 2 1 0 1.934305 1.281894 -0.864439 3 6 0 1.239012 -0.670048 -0.305965 4 1 0 1.934692 -1.281253 -0.864541 5 6 0 0.115093 -1.343370 0.428762 6 1 0 0.148578 -2.438974 0.337973 7 1 0 0.164417 -1.115722 1.512236 8 6 0 0.114687 1.343353 0.428863 9 1 0 0.147887 2.438980 0.338261 10 1 0 0.163962 1.115538 1.512302 11 6 0 -1.251254 0.773493 -0.146110 12 1 0 -2.082055 1.169495 0.458477 13 1 0 -1.386942 1.162239 -1.169179 14 6 0 -1.251105 -0.773823 -0.145938 15 1 0 -1.387042 -1.162825 -1.168874 16 1 0 -2.081654 -1.169825 0.459000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081456 0.000000 3 C 1.340481 2.146020 0.000000 4 H 2.146018 2.563147 1.081457 0.000000 5 C 2.420308 3.445854 1.502125 2.233256 0.000000 6 H 3.357322 4.298776 2.175500 2.444700 1.099869 7 H 2.765922 3.811778 2.158526 2.968222 1.108229 8 C 1.502123 2.233253 2.420303 3.445848 2.686723 9 H 2.175508 2.444713 3.357326 4.298783 3.783575 10 H 2.158544 2.968280 2.765890 3.811755 2.687504 11 C 2.497320 3.304884 2.882845 3.858546 2.584278 12 H 3.444058 4.230117 3.872697 4.887822 3.338088 13 H 2.807440 3.337344 3.316331 4.134817 3.329805 14 C 2.882910 3.858633 2.497411 3.305023 1.587816 15 H 3.316727 4.135296 2.807776 3.337748 2.200329 16 H 3.872616 4.887774 3.444092 4.230273 2.203798 6 7 8 9 10 6 H 0.000000 7 H 1.769220 0.000000 8 C 3.783571 2.687606 0.000000 9 H 4.877954 3.743581 1.099868 0.000000 10 H 3.743507 2.231261 1.108228 1.769217 0.000000 11 C 3.537487 2.885025 1.587806 2.228466 2.206845 12 H 4.243972 3.373316 2.203810 2.568791 2.481543 13 H 4.195005 3.845232 2.200325 2.501628 3.098036 14 C 2.228455 2.206839 2.584225 3.537475 2.884764 15 H 2.501455 3.097998 3.329997 4.195290 3.845161 16 H 2.568914 2.481343 3.337797 4.243690 3.372703 11 12 13 14 15 11 C 0.000000 12 H 1.101169 0.000000 13 H 1.102817 1.769887 0.000000 14 C 1.547315 2.198245 2.194039 0.000000 15 H 2.194040 2.927633 2.325063 1.102815 0.000000 16 H 2.198228 2.339321 2.927817 1.101172 1.769889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736898 4.5253481 2.7019546 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8578531185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.399992176693E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002301798 -0.000275038 -0.000579335 2 1 0.001214226 0.000488008 0.002650698 3 6 -0.002306585 0.000274269 -0.000580236 4 1 0.001213476 -0.000488214 0.002650272 5 6 -0.015865336 0.002837715 -0.010324929 6 1 -0.001221337 0.000111226 -0.001343127 7 1 0.000228228 -0.001028756 -0.000538119 8 6 -0.015863044 -0.002838715 -0.010329416 9 1 -0.001221219 -0.000111257 -0.001343791 10 1 0.000227876 0.001029298 -0.000538064 11 6 0.017361545 0.001124651 0.009679240 12 1 0.000352480 -0.000801834 0.000069772 13 1 0.000232004 -0.000992457 0.000393181 14 6 0.017364748 -0.001122789 0.009672666 15 1 0.000232227 0.000993472 0.000392343 16 1 0.000352508 0.000800421 0.000068846 ------------------------------------------------------------------- Cartesian Forces: Max 0.017364748 RMS 0.005715024 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 = 0.000008739 at pt 19 Maximum DWI gradient std dev = 0.005017766 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 3.65768 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236577 0.670161 -0.305723 2 1 0 1.951677 1.287482 -0.831533 3 6 0 1.236768 -0.669777 -0.305783 4 1 0 1.952053 -1.286843 -0.831640 5 6 0 0.102015 -1.342938 0.418342 6 1 0 0.134405 -2.439513 0.317999 7 1 0 0.167373 -1.131825 1.506262 8 6 0 0.101611 1.342921 0.418439 9 1 0 0.133715 2.439520 0.318277 10 1 0 0.166915 1.131650 1.506330 11 6 0 -1.236893 0.773479 -0.137052 12 1 0 -2.078189 1.160915 0.461410 13 1 0 -1.385572 1.150766 -1.164947 14 6 0 -1.236741 -0.773808 -0.136886 15 1 0 -1.385667 -1.151341 -1.164653 16 1 0 -2.077787 -1.161262 0.461919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 C 1.339938 2.149040 0.000000 4 H 2.149037 2.574325 1.081170 0.000000 5 C 2.421584 3.450006 1.505047 2.233438 0.000000 6 H 3.357660 4.302835 2.176297 2.440115 1.101633 7 H 2.770134 3.808159 2.154206 2.945319 1.110140 8 C 1.505047 2.233438 2.421577 3.450000 2.685859 9 H 2.176307 2.440130 3.357663 4.302841 3.783914 10 H 2.154225 2.945379 2.770105 3.808140 2.703981 11 C 2.481366 3.303556 2.868878 3.859632 2.565221 12 H 3.437587 4.234092 3.863801 4.889412 3.320304 13 H 2.800876 3.356648 3.305935 4.146417 3.307306 14 C 2.868946 3.859722 2.481450 3.303679 1.557066 15 H 3.306325 4.146889 2.801200 3.357027 2.180775 16 H 3.863728 4.889370 3.437615 4.234227 2.187793 6 7 8 9 10 6 H 0.000000 7 H 1.767230 0.000000 8 C 3.783910 2.704081 0.000000 9 H 4.879033 3.763900 1.101631 0.000000 10 H 3.763826 2.263475 1.110138 1.767229 0.000000 11 C 3.522904 2.881428 1.557057 2.204900 2.190814 12 H 4.228383 3.375044 2.187807 2.558874 2.476531 13 H 4.171278 3.841513 2.180768 2.483762 3.089709 14 C 2.204889 2.190810 2.565173 3.522896 2.881177 15 H 2.483599 3.089677 3.307494 4.171556 3.841446 16 H 2.558990 2.476340 3.320030 4.228121 3.374452 11 12 13 14 15 11 C 0.000000 12 H 1.102743 0.000000 13 H 1.104998 1.767727 0.000000 14 C 1.547287 2.192977 2.187017 0.000000 15 H 2.187014 2.910360 2.302106 1.104996 0.000000 16 H 2.192964 2.322177 2.910555 1.102745 1.767729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972640 4.5842443 2.7155949 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1564044226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000474 0.000000 0.000620 Rot= 1.000000 0.000000 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.165393027419E-02 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.83D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000898599 0.000046030 0.000586096 2 1 0.000731680 0.000037401 0.001785630 3 6 -0.000901833 -0.000046368 0.000585038 4 1 0.000731114 -0.000037621 0.001785244 5 6 -0.004769808 -0.001782698 -0.005692742 6 1 -0.000623320 -0.000132072 -0.001186768 7 1 0.000158407 -0.001035624 -0.000374855 8 6 -0.004768874 0.001783827 -0.005694642 9 1 -0.000623318 0.000132145 -0.001187354 10 1 0.000158245 0.001036189 -0.000374783 11 6 0.005253904 -0.000925441 0.004422823 12 1 0.000193882 -0.000368593 0.000235509 13 1 -0.000045739 -0.000540058 0.000228765 14 6 0.005255654 0.000924678 0.004419102 15 1 -0.000045269 0.000540509 0.000228239 16 1 0.000193874 0.000367695 0.000234695 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694642 RMS 0.002187712 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 = 0.000006306 at pt 33 Maximum DWI gradient std dev = 0.014492342 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25793 NET REACTION COORDINATE UP TO THIS POINT = 3.91562 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236342 0.670032 -0.301964 2 1 0 1.974488 1.287763 -0.794955 3 6 0 1.236526 -0.669649 -0.302026 4 1 0 1.974849 -1.287126 -0.795072 5 6 0 0.096491 -1.351015 0.405975 6 1 0 0.123338 -2.446515 0.281208 7 1 0 0.171543 -1.165508 1.498648 8 6 0 0.096088 1.351002 0.406068 9 1 0 0.122646 2.446527 0.281468 10 1 0 0.171081 1.165350 1.498719 11 6 0 -1.232130 0.771733 -0.129083 12 1 0 -2.074748 1.155316 0.471455 13 1 0 -1.393072 1.141251 -1.159439 14 6 0 -1.231974 -0.772066 -0.128926 15 1 0 -1.393150 -1.141819 -1.159158 16 1 0 -2.074345 -1.155685 0.471939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081430 0.000000 3 C 1.339681 2.149192 0.000000 4 H 2.149190 2.574889 1.081431 0.000000 5 C 2.425916 3.454310 1.505060 2.230432 0.000000 6 H 3.360317 4.304615 2.176374 2.435294 1.102909 7 H 2.783022 3.811793 2.149999 2.920250 1.110847 8 C 1.505061 2.230436 2.425908 3.454302 2.702018 9 H 2.176383 2.435311 3.360319 4.304620 3.799672 10 H 2.150019 2.920309 2.782998 3.811784 2.744402 11 C 2.476607 3.315429 2.863871 3.868741 2.560777 12 H 3.434675 4.244720 3.859185 4.895799 3.316664 13 H 2.805553 3.390394 3.305949 4.168053 3.298592 14 C 2.863943 3.868835 2.476680 3.315532 1.544707 15 H 3.306330 4.168513 2.805854 3.390736 2.170814 16 H 3.859121 4.895764 3.434694 4.244829 2.180604 6 7 8 9 10 6 H 0.000000 7 H 1.767898 0.000000 8 C 3.799667 2.744495 0.000000 9 H 4.893041 3.811918 1.102907 0.000000 10 H 3.811847 2.330858 1.110845 1.767898 0.000000 11 C 3.516070 2.893564 1.544702 2.192922 2.184874 12 H 4.223856 3.389274 2.180619 2.555751 2.469639 13 H 4.152953 3.851569 2.170807 2.465230 3.084308 14 C 2.192911 2.184869 2.560739 3.516071 2.893332 15 H 2.465080 3.084276 3.298776 4.153224 3.851514 16 H 2.555862 2.469461 3.316414 4.223621 3.388719 11 12 13 14 15 11 C 0.000000 12 H 1.103534 0.000000 13 H 1.106381 1.767680 0.000000 14 C 1.543798 2.187585 2.179149 0.000000 15 H 2.179143 2.898328 2.283070 1.106379 0.000000 16 H 2.187577 2.311001 2.898524 1.103536 1.767681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962812 4.6135289 2.7083549 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164467993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 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) = 0.586916566618E-03 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.84D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.37D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000623245 0.000146993 0.001531724 2 1 0.000259974 -0.000240047 0.000835745 3 6 0.000621782 -0.000146905 0.001530980 4 1 0.000259719 0.000239832 0.000835453 5 6 -0.000438932 -0.003135002 -0.003415781 6 1 -0.000154774 -0.000054936 -0.000939867 7 1 0.000068718 -0.000932077 -0.000337052 8 6 -0.000438942 0.003136321 -0.003416732 9 1 -0.000154769 0.000054916 -0.000940305 10 1 0.000068614 0.000932552 -0.000337113 11 6 -0.000131539 -0.000306884 0.001845085 12 1 0.000075960 -0.000070473 0.000304797 13 1 -0.000302363 -0.000149546 0.000178245 14 6 -0.000130698 0.000305599 0.001842706 15 1 -0.000301917 0.000149620 0.000177920 16 1 0.000075920 0.000070037 0.000304193 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416732 RMS 0.001135256 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 = 0.000000300 at pt 82 Maximum DWI gradient std dev = 0.029678193 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25037 NET REACTION COORDINATE UP TO THIS POINT = 4.16599 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239159 0.669915 -0.295355 2 1 0 1.992061 1.283818 -0.770851 3 6 0 1.239340 -0.669532 -0.295419 4 1 0 1.992411 -1.283183 -0.770976 5 6 0 0.095271 -1.361810 0.393534 6 1 0 0.118963 -2.454481 0.240538 7 1 0 0.173693 -1.203871 1.490279 8 6 0 0.094868 1.361802 0.393623 9 1 0 0.118271 2.454499 0.240781 10 1 0 0.173226 1.203728 1.490353 11 6 0 -1.233944 0.771229 -0.122940 12 1 0 -2.071728 1.153158 0.486059 13 1 0 -1.408853 1.137315 -1.152692 14 6 0 -1.233784 -0.771566 -0.122791 15 1 0 -1.408912 -1.137881 -1.152422 16 1 0 -2.071324 -1.153542 0.486518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081589 0.000000 3 C 1.339448 2.146673 0.000000 4 H 2.146670 2.567001 1.081590 0.000000 5 C 2.431246 3.457305 1.504260 2.227422 0.000000 6 H 3.362123 4.301894 2.174520 2.430002 1.103585 7 H 2.799068 3.822012 2.147054 2.902982 1.110831 8 C 1.504261 2.227426 2.431237 3.457297 2.723612 9 H 2.174528 2.430018 3.362124 4.301897 3.819435 10 H 2.147073 2.903036 2.799051 3.822011 2.791250 11 C 2.481175 3.330112 2.867521 3.879423 2.565816 12 H 3.436002 4.255735 3.859544 4.902358 3.321070 13 H 2.822314 3.425417 3.318515 4.192030 3.301337 14 C 2.867594 3.879519 2.481241 3.330200 1.543168 15 H 3.318881 4.192475 2.822595 3.425729 2.168569 16 H 3.859485 4.902326 3.436014 4.255825 2.178567 6 7 8 9 10 6 H 0.000000 7 H 1.768863 0.000000 8 C 3.819428 2.791334 0.000000 9 H 4.908981 3.866263 1.103583 0.000000 10 H 3.866197 2.407599 1.110830 1.768863 0.000000 11 C 3.516771 2.912891 1.543164 2.189561 2.184010 12 H 4.227820 3.406751 2.178581 2.559247 2.459874 13 H 4.144431 3.869225 2.168562 2.451296 3.081083 14 C 2.189552 2.184004 2.565786 3.516779 2.912679 15 H 2.451158 3.081049 3.301518 4.144695 3.869180 16 H 2.559357 2.459710 3.320839 4.227608 3.406232 11 12 13 14 15 11 C 0.000000 12 H 1.103917 0.000000 13 H 1.106798 1.767812 0.000000 14 C 1.542794 2.185728 2.176045 0.000000 15 H 2.176039 2.893580 2.275195 1.106796 0.000000 16 H 2.185723 2.306699 2.893769 1.103918 1.767812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809287 4.6165021 2.6886921 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093488077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.138809978523E-03 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000771887 0.000063503 0.001577666 2 1 0.000217415 -0.000129480 0.000457036 3 6 0.000771317 -0.000063511 0.001577460 4 1 0.000217309 0.000129384 0.000456921 5 6 -0.000192455 -0.002406147 -0.002749314 6 1 -0.000065672 0.000061860 -0.000736416 7 1 0.000013775 -0.000741273 -0.000326711 8 6 -0.000192599 0.002407000 -0.002749944 9 1 -0.000065633 -0.000061940 -0.000736711 10 1 0.000013690 0.000741597 -0.000326815 11 6 -0.000516572 0.000001655 0.001322888 12 1 0.000087322 -0.000042736 0.000275928 13 1 -0.000315801 -0.000064736 0.000180846 14 6 -0.000515790 -0.000002402 0.001321101 15 1 -0.000315448 0.000064765 0.000180566 16 1 0.000087256 0.000042462 0.000275499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749944 RMS 0.000917275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025178963 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26064 NET REACTION COORDINATE UP TO THIS POINT = 4.42663 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242983 0.669763 -0.287910 2 1 0 2.008303 1.279930 -0.749313 3 6 0 1.243162 -0.669381 -0.287974 4 1 0 2.008647 -1.279295 -0.749439 5 6 0 0.094284 -1.372075 0.380489 6 1 0 0.115700 -2.460982 0.198945 7 1 0 0.174727 -1.242400 1.480814 8 6 0 0.093881 1.372069 0.380576 9 1 0 0.115008 2.461005 0.199175 10 1 0 0.174256 1.242270 1.480889 11 6 0 -1.236702 0.771032 -0.116905 12 1 0 -2.068038 1.151107 0.502689 13 1 0 -1.427515 1.134743 -1.144911 14 6 0 -1.236538 -0.771372 -0.116763 15 1 0 -1.427555 -1.135306 -1.144651 16 1 0 -2.067633 -1.151504 0.503123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082087 0.000000 3 C 1.339144 2.144315 0.000000 4 H 2.144313 2.559225 1.082088 0.000000 5 C 2.436261 3.460210 1.503510 2.224889 0.000000 6 H 3.362939 4.298321 2.172118 2.424679 1.104145 7 H 2.815301 3.833747 2.144415 2.887673 1.110856 8 C 1.503510 2.224894 2.436252 3.460202 2.744144 9 H 2.172125 2.424693 3.362939 4.298323 3.837422 10 H 2.144432 2.887724 2.815288 3.833751 2.837618 11 C 2.487636 3.344992 2.872938 3.890531 2.571348 12 H 3.437964 4.266224 3.860488 4.908569 3.325210 13 H 2.842924 3.461564 3.334924 4.217960 3.305579 14 C 2.873010 3.890624 2.487695 3.345070 1.542463 15 H 3.335274 4.218385 2.843186 3.461851 2.167512 16 H 3.860430 4.908536 3.437970 4.266299 2.176597 6 7 8 9 10 6 H 0.000000 7 H 1.769637 0.000000 8 C 3.837415 2.837694 0.000000 9 H 4.921988 3.919359 1.104144 0.000000 10 H 3.919297 2.484670 1.110854 1.769638 0.000000 11 C 3.517764 2.932361 1.542460 2.187015 2.183074 12 H 4.231804 3.422806 2.176609 2.563911 2.448074 13 H 4.137233 3.887469 2.167505 2.438219 3.077671 14 C 2.187007 2.183069 2.571323 3.517777 2.932165 15 H 2.438094 3.077636 3.305755 4.137490 3.887432 16 H 2.564020 2.447922 3.324994 4.231611 3.422317 11 12 13 14 15 11 C 0.000000 12 H 1.104298 0.000000 13 H 1.107019 1.767802 0.000000 14 C 1.542404 2.184271 2.174128 0.000000 15 H 2.174123 2.889919 2.270049 1.107018 0.000000 16 H 2.184268 2.302612 2.890102 1.104299 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664504 4.6144418 2.6679265 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856331356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.716158201016E-03 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.46D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645132 0.000060067 0.001279633 2 1 0.000156189 -0.000088308 0.000344653 3 6 0.000645022 -0.000060142 0.001279790 4 1 0.000156155 0.000088256 0.000344652 5 6 -0.000135996 -0.001725268 -0.002147673 6 1 -0.000045224 0.000124160 -0.000555048 7 1 -0.000000057 -0.000566169 -0.000314891 8 6 -0.000136192 0.001725769 -0.002148087 9 1 -0.000045170 -0.000124244 -0.000555223 10 1 -0.000000117 0.000566366 -0.000314987 11 6 -0.000455477 0.000027166 0.001009158 12 1 0.000091159 -0.000038260 0.000213897 13 1 -0.000255991 -0.000046330 0.000171455 14 6 -0.000454792 -0.000027492 0.001007863 15 1 -0.000255722 0.000046355 0.000171211 16 1 0.000091081 0.000038074 0.000213598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148087 RMS 0.000705354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033023982 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.68792 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247054 0.669601 -0.280283 2 1 0 2.024210 1.276376 -0.727414 3 6 0 1.247232 -0.669220 -0.280346 4 1 0 2.024553 -1.275742 -0.727537 5 6 0 0.093302 -1.381670 0.367185 6 1 0 0.112593 -2.466047 0.157313 7 1 0 0.175500 -1.280470 1.470432 8 6 0 0.092897 1.381667 0.367269 9 1 0 0.111902 2.466074 0.157533 10 1 0 0.175025 1.280349 1.470509 11 6 0 -1.239650 0.770833 -0.110841 12 1 0 -2.063889 1.149057 0.519925 13 1 0 -1.446928 1.132513 -1.136555 14 6 0 -1.239482 -0.771175 -0.110707 15 1 0 -1.446949 -1.133072 -1.136305 16 1 0 -2.063482 -1.149465 0.520335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082624 0.000000 3 C 1.338821 2.142174 0.000000 4 H 2.142172 2.552118 1.082625 0.000000 5 C 2.440916 3.462913 1.502810 2.222469 0.000000 6 H 3.363150 4.294502 2.169686 2.419788 1.104668 7 H 2.831256 3.845220 2.141836 2.872297 1.110924 8 C 1.502811 2.222473 2.440908 3.462906 2.763337 9 H 2.169693 2.419801 3.363150 4.294504 3.853496 10 H 2.141853 2.872345 2.831244 3.845226 2.882768 11 C 2.494525 3.359839 2.878727 3.901769 2.576536 12 H 3.439847 4.276052 3.861358 4.914383 3.328871 13 H 2.864442 3.498128 3.352288 4.244781 3.309783 14 C 2.878794 3.901857 2.494579 3.359909 1.541882 15 H 3.352619 4.245183 2.864688 3.498395 2.166716 16 H 3.861300 4.914347 3.439848 4.276115 2.174647 6 7 8 9 10 6 H 0.000000 7 H 1.770263 0.000000 8 C 3.853488 2.882840 0.000000 9 H 4.932120 3.970433 1.104667 0.000000 10 H 3.970373 2.560819 1.110923 1.770264 0.000000 11 C 3.518218 2.951427 1.541879 2.184619 2.182105 12 H 4.235273 3.438157 2.174658 2.569032 2.435895 13 H 4.129871 3.905272 2.166709 2.425489 3.073984 14 C 2.184612 2.182100 2.576515 3.518235 2.951242 15 H 2.425374 3.073947 3.309952 4.130120 3.905239 16 H 2.569139 2.435752 3.328668 4.235096 3.437694 11 12 13 14 15 11 C 0.000000 12 H 1.104667 0.000000 13 H 1.107188 1.767722 0.000000 14 C 1.542008 2.182805 2.172424 0.000000 15 H 2.172419 2.886491 2.265586 1.107187 0.000000 16 H 2.182802 2.298522 2.886667 1.104668 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536985 4.6108798 2.6477545 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650504027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000073 0.000000 -0.000201 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115163146054E-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=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468325 0.000068173 0.000958176 2 1 0.000090719 -0.000069896 0.000268422 3 6 0.000468414 -0.000068271 0.000958479 4 1 0.000090706 0.000069870 0.000268474 5 6 -0.000091260 -0.001208408 -0.001581647 6 1 -0.000031470 0.000160766 -0.000394807 7 1 -0.000005431 -0.000417850 -0.000293841 8 6 -0.000091463 0.001208683 -0.001581908 9 1 -0.000031412 -0.000160831 -0.000394906 10 1 -0.000005472 0.000417961 -0.000293912 11 6 -0.000330655 0.000038968 0.000744194 12 1 0.000084777 -0.000031159 0.000149634 13 1 -0.000185271 -0.000036377 0.000150551 14 6 -0.000330121 -0.000039059 0.000743304 15 1 -0.000185080 0.000036395 0.000150346 16 1 0.000084694 0.000031035 0.000149440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581908 RMS 0.000516193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045049896 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 4.94925 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251088 0.669436 -0.272565 2 1 0 2.039663 1.273037 -0.705033 3 6 0 1.251268 -0.669055 -0.272624 4 1 0 2.040006 -1.272403 -0.705149 5 6 0 0.092325 -1.390843 0.353740 6 1 0 0.109584 -2.469913 0.115576 7 1 0 0.176177 -1.318508 1.459231 8 6 0 0.091919 1.390842 0.353822 9 1 0 0.108895 2.469944 0.115789 10 1 0 0.175698 1.318393 1.459309 11 6 0 -1.242556 0.770634 -0.104738 12 1 0 -2.059351 1.147059 0.537301 13 1 0 -1.466426 1.130404 -1.127804 14 6 0 -1.242384 -0.770978 -0.104611 15 1 0 -1.466428 -1.130960 -1.127563 16 1 0 -2.058943 -1.147475 0.537688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083149 0.000000 3 C 1.338491 2.140155 0.000000 4 H 2.140154 2.545440 1.083150 0.000000 5 C 2.445351 3.465455 1.502151 2.220075 0.000000 6 H 3.362915 4.290487 2.167309 2.415398 1.105175 7 H 2.847186 3.856516 2.139376 2.856663 1.111024 8 C 1.502152 2.220080 2.445343 3.465449 2.781686 9 H 2.167315 2.415409 3.362915 4.290489 3.868149 10 H 2.139392 2.856711 2.847173 3.856520 2.927319 11 C 2.501334 3.374274 2.884450 3.912762 2.581491 12 H 3.441368 4.284995 3.861923 4.919574 3.332319 13 H 2.885968 3.534365 3.369755 4.271672 3.313814 14 C 2.884511 3.912842 2.501383 3.374338 1.541353 15 H 3.370066 4.272049 2.886200 3.534617 2.165989 16 H 3.861863 4.919533 3.441364 4.285048 2.172791 6 7 8 9 10 6 H 0.000000 7 H 1.770755 0.000000 8 C 3.868140 2.927389 0.000000 9 H 4.939858 4.020166 1.105174 0.000000 10 H 4.020106 2.636902 1.111022 1.770757 0.000000 11 C 3.518234 2.970407 1.541350 2.182363 2.181222 12 H 4.238469 3.453485 2.172800 2.574682 2.423820 13 H 4.122146 3.922762 2.165983 2.412991 3.070027 14 C 2.182357 2.181217 2.581471 3.518253 2.970232 15 H 2.412884 3.069988 3.313975 4.122387 3.922731 16 H 2.574788 2.423687 3.332127 4.238307 3.453045 11 12 13 14 15 11 C 0.000000 12 H 1.105018 0.000000 13 H 1.107346 1.767601 0.000000 14 C 1.541612 2.181364 2.170800 0.000000 15 H 2.170795 2.883175 2.261364 1.107345 0.000000 16 H 2.181362 2.294534 2.883344 1.105019 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416685 4.6071085 2.6283740 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7489519669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.146077906757E-02 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290113 0.000077302 0.000665717 2 1 0.000031638 -0.000056935 0.000196912 3 6 0.000290240 -0.000077392 0.000665997 4 1 0.000031624 0.000056925 0.000196978 5 6 -0.000049745 -0.000807618 -0.001061508 6 1 -0.000019793 0.000186940 -0.000252930 7 1 -0.000009480 -0.000290289 -0.000272662 8 6 -0.000049932 0.000807757 -0.001061654 9 1 -0.000019738 -0.000186983 -0.000252986 10 1 -0.000009504 0.000290350 -0.000272706 11 6 -0.000199881 0.000050504 0.000507502 12 1 0.000074978 -0.000024384 0.000090665 13 1 -0.000118008 -0.000028736 0.000126665 14 6 -0.000199517 -0.000050488 0.000506950 15 1 -0.000117889 0.000028741 0.000126498 16 1 0.000074893 0.000024305 0.000090562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061654 RMS 0.000351267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066063428 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.21059 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254934 0.669271 -0.264758 2 1 0 2.054456 1.269827 -0.682399 3 6 0 1.255115 -0.668891 -0.264814 4 1 0 2.054801 -1.269193 -0.682507 5 6 0 0.091367 -1.399769 0.340218 6 1 0 0.106687 -2.472711 0.073636 7 1 0 0.176776 -1.356847 1.447234 8 6 0 0.090960 1.399769 0.340298 9 1 0 0.105999 2.472746 0.073843 10 1 0 0.176293 1.356736 1.447314 11 6 0 -1.245290 0.770448 -0.098607 12 1 0 -2.054433 1.145105 0.554625 13 1 0 -1.485708 1.128347 -1.118741 14 6 0 -1.245114 -0.770793 -0.098486 15 1 0 -1.485694 -1.128899 -1.118508 16 1 0 -2.054024 -1.145529 0.554991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083663 0.000000 3 C 1.338162 2.138212 0.000000 4 H 2.138210 2.539020 1.083664 0.000000 5 C 2.449655 3.467882 1.501518 2.217676 0.000000 6 H 3.362296 4.286255 2.164994 2.411504 1.105670 7 H 2.863302 3.867872 2.137102 2.840855 1.111135 8 C 1.501518 2.217681 2.449647 3.467875 2.799538 9 H 2.165000 2.411514 3.362297 4.286257 3.881693 10 H 2.137116 2.840902 2.863286 3.867872 2.971732 11 C 2.507781 3.387996 2.889870 3.923222 2.586322 12 H 3.442342 4.292873 3.862017 4.923935 3.335688 13 H 2.907088 3.569759 3.386941 4.298104 3.317694 14 C 2.889926 3.923295 2.507827 3.388056 1.540862 15 H 3.387234 4.298458 2.907308 3.569998 2.165266 16 H 3.861954 4.923889 3.442334 4.292917 2.171052 6 7 8 9 10 6 H 0.000000 7 H 1.771112 0.000000 8 C 3.881682 2.971801 0.000000 9 H 4.945457 4.069029 1.105669 0.000000 10 H 4.068968 2.713584 1.111133 1.771113 0.000000 11 C 3.517896 2.989529 1.540859 2.180261 2.180482 12 H 4.241507 3.469123 2.171060 2.580939 2.412016 13 H 4.114013 3.940085 2.165260 2.400666 3.065787 14 C 2.180257 2.180478 2.586303 3.517918 2.989360 15 H 2.400566 3.065747 3.317848 4.114248 3.940054 16 H 2.581044 2.411891 3.335504 4.241357 3.468700 11 12 13 14 15 11 C 0.000000 12 H 1.105347 0.000000 13 H 1.107505 1.767451 0.000000 14 C 1.541241 2.179958 2.169225 0.000000 15 H 2.169219 2.879919 2.257245 1.107504 0.000000 16 H 2.179956 2.290634 2.880082 1.105348 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296434 4.6038734 2.6098436 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375064669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.165873467341E-02 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134833 0.000085628 0.000405400 2 1 -0.000016798 -0.000045900 0.000130878 3 6 0.000134926 -0.000085695 0.000405567 4 1 -0.000016826 0.000045899 0.000130926 5 6 -0.000013632 -0.000482156 -0.000596672 6 1 -0.000009943 0.000206446 -0.000126737 7 1 -0.000012961 -0.000177080 -0.000252951 8 6 -0.000013785 0.000482213 -0.000596727 9 1 -0.000009891 -0.000206471 -0.000126771 10 1 -0.000012974 0.000177115 -0.000252972 11 6 -0.000086618 0.000060625 0.000298273 12 1 0.000063730 -0.000018462 0.000039076 13 1 -0.000058674 -0.000022296 0.000102881 14 6 -0.000086420 -0.000060574 0.000298022 15 1 -0.000058620 0.000022288 0.000102760 16 1 0.000063653 0.000018420 0.000039045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596727 RMS 0.000211444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109265238 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.47194 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258544 0.669108 -0.256863 2 1 0 2.068531 1.266716 -0.659612 3 6 0 1.258726 -0.668729 -0.256915 4 1 0 2.068878 -1.266081 -0.659714 5 6 0 0.090432 -1.408499 0.326641 6 1 0 0.103912 -2.474459 0.031482 7 1 0 0.177291 -1.395559 1.434413 8 6 0 0.090024 1.408500 0.326721 9 1 0 0.103225 2.474497 0.031689 10 1 0 0.176801 1.395448 1.434496 11 6 0 -1.247810 0.770280 -0.092453 12 1 0 -2.049137 1.143189 0.571843 13 1 0 -1.504683 1.126320 -1.109397 14 6 0 -1.247631 -0.770625 -0.092335 15 1 0 -1.504659 -1.126873 -1.109167 16 1 0 -2.048724 -1.143616 0.572198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084168 0.000000 3 C 1.337837 2.136328 0.000000 4 H 2.136326 2.532797 1.084169 0.000000 5 C 2.453857 3.470208 1.500902 2.215271 0.000000 6 H 3.361299 4.281790 2.162736 2.408115 1.106151 7 H 2.879648 3.879361 2.135035 2.824931 1.111247 8 C 1.500903 2.215276 2.453849 3.470202 2.816999 9 H 2.162742 2.408124 3.361301 4.281794 3.894204 10 H 2.135048 2.824979 2.879628 3.879357 3.016110 11 C 2.513777 3.400917 2.894912 3.933061 2.591064 12 H 3.442711 4.299643 3.861585 4.927409 3.339011 13 H 2.927674 3.604147 3.403726 4.323903 3.321432 14 C 2.894964 3.933128 2.513821 3.400975 1.540402 15 H 3.404007 4.324241 2.927887 3.604380 2.164527 16 H 3.861520 4.927357 3.442698 4.299680 2.169436 6 7 8 9 10 6 H 0.000000 7 H 1.771335 0.000000 8 C 3.894192 3.016181 0.000000 9 H 4.948956 4.117094 1.106150 0.000000 10 H 4.117031 2.791007 1.111246 1.771336 0.000000 11 C 3.517221 3.008835 1.540399 2.178317 2.179891 12 H 4.244406 3.485147 2.169443 2.587820 2.400543 13 H 4.105459 3.957257 2.164521 2.388520 3.061243 14 C 2.178313 2.179887 2.591046 3.517246 3.008670 15 H 2.388423 3.061200 3.321582 4.105693 3.957226 16 H 2.587925 2.400423 3.338832 4.244265 3.484733 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767281 0.000000 14 C 1.540906 2.178584 2.167693 0.000000 15 H 2.167688 2.876705 2.253193 1.107665 0.000000 16 H 2.178583 2.286806 2.876866 1.105657 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174150 4.6014096 2.5921699 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307798478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.175970735432E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011041 0.000093006 0.000175384 2 1 -0.000055159 -0.000036433 0.000072165 3 6 0.000011080 -0.000093046 0.000175399 4 1 -0.000055190 0.000036433 0.000072187 5 6 0.000016542 -0.000211165 -0.000189796 6 1 -0.000001818 0.000219777 -0.000014975 7 1 -0.000015884 -0.000075143 -0.000233884 8 6 0.000016444 0.000211161 -0.000189777 9 1 -0.000001766 -0.000219768 -0.000014997 10 1 -0.000015884 0.000075162 -0.000233864 11 6 0.000001543 0.000068645 0.000115577 12 1 0.000052052 -0.000013414 -0.000005079 13 1 -0.000008308 -0.000016732 0.000080585 14 6 0.000001596 -0.000068614 0.000115595 15 1 -0.000008304 0.000016721 0.000080542 16 1 0.000052014 0.000013412 -0.000005064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233884 RMS 0.000105465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228306377 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 5.73331 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231827 0.711566 -0.278542 2 1 0 1.814253 1.220486 -1.046580 3 6 0 1.232073 -0.711191 -0.278593 4 1 0 1.814774 -1.219857 -1.046590 5 6 0 0.370543 -1.415120 0.518414 6 1 0 0.244941 -2.483867 0.408382 7 1 0 0.024362 -1.036541 1.475501 8 6 0 0.370123 1.415152 0.518596 9 1 0 0.244124 2.483860 0.408658 10 1 0 0.024056 1.036303 1.475619 11 6 0 -1.499346 0.683379 -0.256357 12 1 0 -2.000459 1.249556 0.519216 13 1 0 -1.309409 1.245493 -1.163182 14 6 0 -1.499208 -0.683750 -0.256105 15 1 0 -1.309553 -1.246143 -1.162814 16 1 0 -2.000039 -1.249722 0.519803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090001 0.000000 3 C 1.422756 2.158729 0.000000 4 H 2.158731 2.440343 1.090001 0.000000 5 C 2.428938 3.388203 1.368565 2.138497 0.000000 6 H 3.414176 4.278070 2.142136 2.485767 1.081713 7 H 2.755089 3.828677 2.154359 3.098406 1.085900 8 C 1.368575 2.138500 2.428951 3.388230 2.830272 9 H 2.142155 2.485787 3.414192 4.278108 3.902572 10 H 2.154356 3.098422 2.755050 3.828638 2.654387 11 C 2.731409 3.448605 3.066916 3.902586 2.915554 12 H 3.372466 4.123662 3.863973 4.806844 3.566812 13 H 2.743273 3.125937 3.327197 3.981465 3.567753 14 C 3.066914 3.902561 2.731511 3.448878 2.151918 15 H 3.327638 3.981951 2.743700 3.126599 2.382815 16 H 3.863802 4.806694 3.372536 4.123988 2.376346 6 7 8 9 10 6 H 0.000000 7 H 1.811671 0.000000 8 C 3.902585 2.654433 0.000000 9 H 4.967727 3.685060 1.081711 0.000000 10 H 3.685021 2.072844 1.085902 1.811700 0.000000 11 C 3.676393 2.877350 2.151966 2.593003 2.333463 12 H 4.358044 3.200097 2.376358 2.563958 2.249187 13 H 4.335198 3.734872 2.382853 2.533318 2.963977 14 C 2.593072 2.333278 2.915467 3.676257 2.877114 15 H 2.533194 2.963776 3.568045 4.335477 3.734891 16 H 2.564267 2.248779 3.566402 4.357551 3.199446 11 12 13 14 15 11 C 0.000000 12 H 1.083136 0.000000 13 H 1.083688 1.818799 0.000000 14 C 1.367128 2.142439 2.140277 0.000000 15 H 2.140267 3.087894 2.491636 1.083687 0.000000 16 H 2.142427 2.499278 3.087961 1.083139 1.818786 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833555 3.8275565 2.4374146 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9260548824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000873 0.000000 -0.002919 Rot= 0.999999 0.000001 0.001451 0.000000 Ang= 0.17 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) = 0.111876742577 A.U. after 17 cycles NFock= 16 Conv=0.68D-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=8.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134770 0.002606404 0.000616548 2 1 -0.000232520 -0.000163047 -0.000292945 3 6 -0.000129288 -0.002597068 0.000607292 4 1 -0.000236336 0.000163161 -0.000296070 5 6 0.010082312 -0.003821206 0.003840973 6 1 0.000422306 -0.000213303 0.000280806 7 1 -0.000498540 0.000065789 -0.000619943 8 6 0.010079991 0.003813010 0.003827718 9 1 0.000426080 0.000213603 0.000283872 10 1 -0.000498658 -0.000061842 -0.000621461 11 6 -0.010444568 -0.002399648 -0.004158578 12 1 0.000455029 0.000021002 0.000058565 13 1 0.000355369 0.000020228 0.000290279 14 6 -0.010465220 0.002395149 -0.004165646 15 1 0.000371164 -0.000022271 0.000293391 16 1 0.000447651 -0.000019960 0.000055199 ------------------------------------------------------------------- Cartesian Forces: Max 0.010465220 RMS 0.003366349 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 = 0.000022722 at pt 19 Maximum DWI gradient std dev = 0.034774100 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.26116 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231276 0.716233 -0.277168 2 1 0 1.810491 1.217918 -1.052587 3 6 0 1.231518 -0.715853 -0.277228 4 1 0 1.810947 -1.217281 -1.052653 5 6 0 0.387700 -1.421202 0.524158 6 1 0 0.254320 -2.488634 0.414113 7 1 0 0.014135 -1.034526 1.467245 8 6 0 0.387268 1.421234 0.524324 9 1 0 0.253554 2.488637 0.414414 10 1 0 0.013811 1.034318 1.467355 11 6 0 -1.516653 0.678350 -0.263221 12 1 0 -1.993900 1.251633 0.521824 13 1 0 -1.302792 1.247553 -1.160015 14 6 0 -1.516540 -0.678728 -0.262982 15 1 0 -1.302742 -1.248218 -1.159613 16 1 0 -1.993584 -1.251796 0.522342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090161 0.000000 3 C 1.432086 2.162374 0.000000 4 H 2.162377 2.435199 1.090161 0.000000 5 C 2.433592 3.387538 1.360796 2.133904 0.000000 6 H 3.421036 4.279183 2.139071 2.488138 1.081347 7 H 2.754917 3.827525 2.150991 3.100294 1.085580 8 C 1.360796 2.133904 2.433595 3.387547 2.842436 9 H 2.139075 2.488146 3.421044 4.279204 3.913679 10 H 2.150990 3.100302 2.754901 3.827511 2.656877 11 C 2.748226 3.461809 3.081630 3.910184 2.941878 12 H 3.365531 4.117438 3.861710 4.801185 3.579954 13 H 2.735547 3.115276 3.325207 3.972695 3.580007 14 C 3.081657 3.910227 2.748346 3.462050 2.190202 15 H 3.325511 3.973097 2.735780 3.115679 2.392196 16 H 3.861616 4.801132 3.365684 4.117798 2.387303 6 7 8 9 10 6 H 0.000000 7 H 1.811410 0.000000 8 C 3.913680 2.656894 0.000000 9 H 4.977272 3.684896 1.081347 0.000000 10 H 3.684882 2.068844 1.085579 1.811410 0.000000 11 C 3.691195 2.876068 2.190210 2.621062 2.337505 12 H 4.365283 3.186306 2.387201 2.567638 2.229834 13 H 4.342991 3.720843 2.392376 2.537978 2.946521 14 C 2.621099 2.337358 2.941798 3.691111 2.875860 15 H 2.537655 2.946220 3.580188 4.343237 3.720786 16 H 2.567986 2.229570 3.579601 4.364873 3.185750 11 12 13 14 15 11 C 0.000000 12 H 1.082919 0.000000 13 H 1.083498 1.818304 0.000000 14 C 1.357078 2.137776 2.135630 0.000000 15 H 2.135636 3.090985 2.495771 1.083502 0.000000 16 H 2.137764 2.503429 3.090997 1.082918 1.818310 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3605500 3.7813484 2.4149933 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312528944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000350 0.000001 -0.000118 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.109541938004 A.U. after 12 cycles NFock= 11 Conv=0.70D-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=4.00D-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 -0.000032433 0.003473275 0.000853328 2 1 -0.000276112 -0.000218533 -0.000429861 3 6 -0.000035226 -0.003473523 0.000850026 4 1 -0.000278011 0.000218856 -0.000431206 5 6 0.015326880 -0.005886388 0.005794542 6 1 0.000834168 -0.000402942 0.000507125 7 1 -0.000632401 0.000051266 -0.000721922 8 6 0.015320100 0.005890088 0.005791299 9 1 0.000834705 0.000403395 0.000506968 10 1 -0.000632786 -0.000050971 -0.000722154 11 6 -0.016023228 -0.003381218 -0.006361626 12 1 0.000434030 0.000088204 0.000079957 13 1 0.000377938 0.000085175 0.000284719 14 6 -0.016029702 0.003376104 -0.006366556 15 1 0.000381059 -0.000083919 0.000286736 16 1 0.000431020 -0.000088870 0.000078626 ------------------------------------------------------------------- Cartesian Forces: Max 0.016029702 RMS 0.005112804 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 = 0.000017196 at pt 45 Maximum DWI gradient std dev = 0.020730435 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.52234 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231260 0.720015 -0.276202 2 1 0 1.807486 1.215347 -1.058176 3 6 0 1.231500 -0.719635 -0.276265 4 1 0 1.807924 -1.214709 -1.058257 5 6 0 0.404665 -1.427685 0.530395 6 1 0 0.266613 -2.494263 0.421210 7 1 0 0.006298 -1.033882 1.459984 8 6 0 0.404227 1.427720 0.530559 9 1 0 0.265850 2.494270 0.421508 10 1 0 0.005972 1.033677 1.460093 11 6 0 -1.534375 0.674520 -0.270240 12 1 0 -1.990074 1.253441 0.523181 13 1 0 -1.298796 1.249339 -1.157764 14 6 0 -1.534267 -0.674904 -0.270002 15 1 0 -1.298716 -1.250000 -1.157355 16 1 0 -1.989784 -1.253605 0.523683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090354 0.000000 3 C 1.439650 2.165017 0.000000 4 H 2.165019 2.430056 1.090354 0.000000 5 C 2.438539 3.387784 1.354877 2.130331 0.000000 6 H 3.427610 4.280663 2.137003 2.490325 1.081004 7 H 2.755183 3.826806 2.148124 3.101628 1.085317 8 C 1.354877 2.130332 2.438541 3.387791 2.855405 9 H 2.137006 2.490331 3.427616 4.280680 3.925921 10 H 2.148124 3.101634 2.755170 3.826794 2.661127 11 C 2.766016 3.475826 3.097381 3.919326 2.969875 12 H 3.361630 4.113831 3.861436 4.797656 3.594894 13 H 2.731029 3.108063 3.325101 3.966502 3.594178 14 C 3.097415 3.919385 2.766136 3.476057 2.228626 15 H 3.325383 3.966896 2.731227 3.108421 2.404492 16 H 3.861362 4.797630 3.361802 4.114199 2.400778 6 7 8 9 10 6 H 0.000000 7 H 1.810947 0.000000 8 C 3.925920 2.661140 0.000000 9 H 4.988533 3.686958 1.081004 0.000000 10 H 3.686946 2.067559 1.085316 1.810947 0.000000 11 C 3.709831 2.878539 2.228624 2.651568 2.344293 12 H 4.375879 3.177255 2.400648 2.576663 2.215919 13 H 4.354104 3.710657 2.404691 2.547954 2.932934 14 C 2.651606 2.344155 2.969796 3.709753 2.878335 15 H 2.547609 2.932616 3.594337 4.354335 3.710583 16 H 2.577026 2.215690 3.594557 4.375488 3.176722 11 12 13 14 15 11 C 0.000000 12 H 1.082741 0.000000 13 H 1.083334 1.817542 0.000000 14 C 1.349424 2.134341 2.132200 0.000000 15 H 2.132202 3.093444 2.499339 1.083335 0.000000 16 H 2.134333 2.507046 3.093454 1.082740 1.817546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3351783 3.7316970 2.3908010 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4975323057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.106578079133 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.26D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422232 0.003232383 0.000645247 2 1 -0.000229061 -0.000234208 -0.000447694 3 6 0.000420263 -0.003232240 0.000641799 4 1 -0.000230427 0.000234378 -0.000448795 5 6 0.017290254 -0.007000056 0.006929207 6 1 0.001226999 -0.000538992 0.000698696 7 1 -0.000504351 -0.000055816 -0.000663879 8 6 0.017284670 0.007003989 0.006927000 9 1 0.001227014 0.000539313 0.000698415 10 1 -0.000504554 0.000056056 -0.000663948 11 6 -0.018581427 -0.002846423 -0.007353863 12 1 0.000204479 0.000099127 -0.000002209 13 1 0.000177854 0.000094476 0.000199464 14 6 -0.018586478 0.002841511 -0.007355941 15 1 0.000180046 -0.000094155 0.000199973 16 1 0.000202489 -0.000099344 -0.000003471 ------------------------------------------------------------------- Cartesian Forces: Max 0.018586478 RMS 0.005837708 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 = 0.000010746 at pt 45 Maximum DWI gradient std dev = 0.011153643 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.78354 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231728 0.723010 -0.275585 2 1 0 1.805386 1.212860 -1.063177 3 6 0 1.231967 -0.722630 -0.275652 4 1 0 1.805811 -1.212219 -1.063270 5 6 0 0.421367 -1.434424 0.536996 6 1 0 0.282124 -2.500714 0.429707 7 1 0 0.001167 -1.034761 1.454068 8 6 0 0.420924 1.434464 0.537158 9 1 0 0.281359 2.500724 0.430001 10 1 0 0.000838 1.034558 1.454175 11 6 0 -1.552369 0.671783 -0.277343 12 1 0 -1.989414 1.254971 0.523144 13 1 0 -1.297842 1.250838 -1.156617 14 6 0 -1.552265 -0.672171 -0.277107 15 1 0 -1.297743 -1.251497 -1.156205 16 1 0 -1.989142 -1.255137 0.523633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090567 0.000000 3 C 1.445640 2.166824 0.000000 4 H 2.166825 2.425079 1.090567 0.000000 5 C 2.443665 3.388831 1.350600 2.127654 0.000000 6 H 3.433887 4.282483 2.135723 2.492152 1.080681 7 H 2.756037 3.826686 2.145745 3.102454 1.085043 8 C 1.350601 2.127655 2.443666 3.388837 2.868888 9 H 2.135725 2.492154 3.433892 4.282495 3.939092 10 H 2.145745 3.102458 2.756027 3.826678 2.667196 11 C 2.784569 3.490676 3.113987 3.929951 2.999148 12 H 3.361058 4.113235 3.863454 4.796611 3.611773 13 H 2.730118 3.104867 3.327252 3.963336 3.610352 14 C 3.114025 3.930022 2.784690 3.490900 2.266940 15 H 3.327520 3.963725 2.730293 3.105193 2.419861 16 H 3.863395 4.796605 3.361244 4.113608 2.417204 6 7 8 9 10 6 H 0.000000 7 H 1.810323 0.000000 8 C 3.939090 2.667206 0.000000 9 H 5.001438 3.691460 1.080681 0.000000 10 H 3.691450 2.069319 1.085043 1.810323 0.000000 11 C 3.732294 2.885056 2.266931 2.684757 2.354191 12 H 4.390192 3.173626 2.417053 2.591716 2.208281 13 H 4.368851 3.705005 2.420072 2.563874 2.923967 14 C 2.684798 2.354058 2.999069 3.732217 2.884856 15 H 2.563520 2.923638 3.610496 4.369071 3.704922 16 H 2.592091 2.208077 3.611448 4.389811 3.173111 11 12 13 14 15 11 C 0.000000 12 H 1.082542 0.000000 13 H 1.083149 1.816559 0.000000 14 C 1.343954 2.131989 2.129843 0.000000 15 H 2.129845 3.095320 2.502335 1.083150 0.000000 16 H 2.131983 2.510108 3.095326 1.082541 1.816563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078264 3.6791793 2.3651425 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2271919014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.103395320172 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 0.000809259 0.002654263 0.000423081 2 1 -0.000154541 -0.000227528 -0.000407445 3 6 0.000807576 -0.002654107 0.000420052 4 1 -0.000155590 0.000227666 -0.000408290 5 6 0.017520079 -0.007283452 0.007297973 6 1 0.001539156 -0.000615536 0.000828852 7 1 -0.000293431 -0.000180685 -0.000528367 8 6 0.017515330 0.007287530 0.007296782 9 1 0.001538907 0.000615885 0.000828539 10 1 -0.000293607 0.000180874 -0.000528367 11 6 -0.019258190 -0.002090286 -0.007592998 12 1 -0.000078137 0.000093475 -0.000105490 13 1 -0.000078420 0.000087303 0.000087949 14 6 -0.019261731 0.002085365 -0.007594220 15 1 -0.000077036 -0.000087098 0.000088309 16 1 -0.000079623 -0.000093669 -0.000106361 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261731 RMS 0.005979710 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 = 0.000006165 at pt 34 Maximum DWI gradient std dev = 0.007656421 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.04476 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232547 0.725370 -0.275188 2 1 0 1.804113 1.210469 -1.067551 3 6 0 1.232784 -0.724989 -0.275257 4 1 0 1.804527 -1.209827 -1.067652 5 6 0 0.437793 -1.441200 0.543760 6 1 0 0.300636 -2.507760 0.439359 7 1 0 -0.001449 -1.037074 1.449551 8 6 0 0.437346 1.441244 0.543921 9 1 0 0.299869 2.507775 0.439650 10 1 0 -0.001779 1.036873 1.449659 11 6 0 -1.570479 0.669835 -0.284461 12 1 0 -1.991749 1.256266 0.521821 13 1 0 -1.299760 1.252087 -1.156531 14 6 0 -1.570379 -0.670227 -0.284227 15 1 0 -1.299647 -1.252745 -1.156116 16 1 0 -1.991492 -1.256433 0.522300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090801 0.000000 3 C 1.450359 2.167982 0.000000 4 H 2.167982 2.420296 1.090802 0.000000 5 C 2.448742 3.390355 1.347501 2.125594 0.000000 6 H 3.439791 4.284442 2.134911 2.493472 1.080399 7 H 2.757477 3.827180 2.143756 3.102855 1.084762 8 C 1.347502 2.125595 2.448743 3.390359 2.882444 9 H 2.134912 2.493474 3.439795 4.284451 3.952755 10 H 2.143756 3.102858 2.757470 3.827174 2.674831 11 C 2.803591 3.506192 3.131118 3.941724 3.029121 12 H 3.363504 4.115431 3.867599 4.797891 3.630355 13 H 2.732540 3.105427 3.331554 3.963019 3.628206 14 C 3.131160 3.941802 2.803711 3.506410 2.304932 15 H 3.331813 3.963407 2.732699 3.105731 2.437989 16 H 3.867551 4.797900 3.363701 4.115809 2.436395 6 7 8 9 10 6 H 0.000000 7 H 1.809603 0.000000 8 C 3.952753 2.674839 0.000000 9 H 5.015535 3.698195 1.080399 0.000000 10 H 3.698187 2.073947 1.084761 1.809603 0.000000 11 C 3.757938 2.895202 2.304919 2.720398 2.367005 12 H 4.407916 3.175120 2.436228 2.612382 2.206581 13 H 4.386865 3.703719 2.438207 2.585219 2.919469 14 C 2.720441 2.366876 3.029042 3.757861 2.895005 15 H 2.584862 2.919132 3.628340 4.387076 3.703630 16 H 2.612767 2.206396 3.630039 4.407542 3.174619 11 12 13 14 15 11 C 0.000000 12 H 1.082341 0.000000 13 H 1.082964 1.815415 0.000000 14 C 1.340062 2.130409 2.128248 0.000000 15 H 2.128249 3.096710 2.504833 1.082965 0.000000 16 H 2.130404 2.512699 3.096714 1.082340 1.815418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2796767 3.6248777 2.3386095 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9301990165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000422 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100215054877 A.U. after 11 cycles NFock= 10 Conv=0.96D-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 0.001065052 0.002057485 0.000276445 2 1 -0.000081988 -0.000211333 -0.000345267 3 6 0.001063590 -0.002057288 0.000273866 4 1 -0.000082814 0.000211452 -0.000345925 5 6 0.016867414 -0.007038757 0.007167609 6 1 0.001751283 -0.000638748 0.000896324 7 1 -0.000087466 -0.000288837 -0.000377847 8 6 0.016863419 0.007042740 0.007167043 9 1 0.001750935 0.000639136 0.000896050 10 1 -0.000087646 0.000289004 -0.000377821 11 6 -0.018868187 -0.001449330 -0.007403221 12 1 -0.000331410 0.000081845 -0.000196814 13 1 -0.000309915 0.000074275 -0.000014690 14 6 -0.018870721 0.001444586 -0.007403910 15 1 -0.000308986 -0.000074203 -0.000014411 16 1 -0.000332560 -0.000082026 -0.000197430 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870721 RMS 0.005804915 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= -0.0001475975 Current lowest Hessian eigenvalue = 0.0000209109 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005490950 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30601 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233622 0.727229 -0.274910 2 1 0 1.803555 1.208170 -1.071321 3 6 0 1.233858 -0.726849 -0.274982 4 1 0 1.803961 -1.207527 -1.071429 5 6 0 0.453955 -1.447860 0.550551 6 1 0 0.321787 -2.515170 0.449881 7 1 0 -0.001875 -1.040653 1.446364 8 6 0 0.453505 1.447907 0.550712 9 1 0 0.321015 2.515189 0.450169 10 1 0 -0.002207 1.040454 1.446472 11 6 0 -1.588613 0.668435 -0.291550 12 1 0 -1.996757 1.257367 0.519384 13 1 0 -1.304209 1.253126 -1.157394 14 6 0 -1.588514 -0.668832 -0.291316 15 1 0 -1.304087 -1.253785 -1.156976 16 1 0 -1.996511 -1.257535 0.519857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091053 0.000000 3 C 1.454078 2.168642 0.000000 4 H 2.168642 2.415696 1.091053 0.000000 5 C 2.453626 3.392105 1.345217 2.123934 0.000000 6 H 3.445274 4.286367 2.134336 2.494224 1.080164 7 H 2.759465 3.828253 2.142088 3.102929 1.084472 8 C 1.345218 2.123935 2.453626 3.392108 2.895766 9 H 2.134337 2.494224 3.445277 4.286374 3.966548 10 H 2.142088 3.102932 2.759460 3.828248 2.683740 11 C 2.822896 3.522237 3.148560 3.954364 3.059399 12 H 3.368575 4.120089 3.873629 4.801233 3.650371 13 H 2.737870 3.109280 3.337774 3.965214 3.647402 14 C 3.148605 3.954450 2.823016 3.522450 2.342500 15 H 3.338027 3.965601 2.738017 3.109569 2.458460 16 H 3.873591 4.801255 3.368781 4.120471 2.458038 6 7 8 9 10 6 H 0.000000 7 H 1.808849 0.000000 8 C 3.966547 2.683747 0.000000 9 H 5.030359 3.706842 1.080164 0.000000 10 H 3.706835 2.081107 1.084471 1.808850 0.000000 11 C 3.786118 2.908447 2.342482 2.758138 2.382394 12 H 4.428601 3.181154 2.457859 2.637987 2.210152 13 H 4.407635 3.706353 2.458683 2.611210 2.918999 14 C 2.758185 2.382269 3.059319 3.786040 2.908253 15 H 2.610852 2.918657 3.647528 4.407838 3.706260 16 H 2.638380 2.209984 3.650061 4.428232 3.180663 11 12 13 14 15 11 C 0.000000 12 H 1.082145 0.000000 13 H 1.082790 1.814174 0.000000 14 C 1.337267 2.129352 2.127168 0.000000 15 H 2.127168 3.097718 2.506911 1.082791 0.000000 16 H 2.129349 2.514902 3.097721 1.082144 1.814177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2515960 3.5696164 2.3116393 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6151208457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.971547289285E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001210843 0.001549872 0.000205734 2 1 -0.000022850 -0.000192023 -0.000281008 3 6 0.001209565 -0.001549646 0.000203587 4 1 -0.000023513 0.000192126 -0.000281524 5 6 0.015790234 -0.006501349 0.006750909 6 1 0.001864221 -0.000620739 0.000909907 7 1 0.000078059 -0.000366665 -0.000242532 8 6 0.015786893 0.006505128 0.006750725 9 1 0.001863855 0.000621158 0.000909697 10 1 0.000077866 0.000366817 -0.000242502 11 6 -0.017907328 -0.000987017 -0.006983179 12 1 -0.000524684 0.000069248 -0.000262903 13 1 -0.000484527 0.000060559 -0.000095129 14 6 -0.017909153 0.000982545 -0.006983550 15 1 -0.000483883 -0.000060589 -0.000094894 16 1 -0.000525598 -0.000069426 -0.000263339 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909153 RMS 0.005466168 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004118056 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56728 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234900 0.728698 -0.274681 2 1 0 1.803592 1.205951 -1.074551 3 6 0 1.235135 -0.728317 -0.274754 4 1 0 1.803990 -1.205307 -1.074664 5 6 0 0.469880 -1.454306 0.557284 6 1 0 0.345134 -2.522725 0.460987 7 1 0 -0.000477 -1.045292 1.444362 8 6 0 0.469426 1.454357 0.557445 9 1 0 0.344358 2.522750 0.461273 10 1 0 -0.000811 1.045094 1.444471 11 6 0 -1.606727 0.667410 -0.298583 12 1 0 -2.004061 1.258309 0.516034 13 1 0 -1.310783 1.253991 -1.159067 14 6 0 -1.606631 -0.667812 -0.298349 15 1 0 -1.310653 -1.254651 -1.158647 16 1 0 -2.003826 -1.258479 0.516502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091317 0.000000 3 C 1.457015 2.168919 0.000000 4 H 2.168919 2.411257 1.091317 0.000000 5 C 2.458237 3.393912 1.343489 2.122524 0.000000 6 H 3.450311 4.288123 2.133850 2.494410 1.079979 7 H 2.761939 3.829840 2.140694 3.102773 1.084175 8 C 1.343490 2.122525 2.458238 3.393914 2.908663 9 H 2.133850 2.494410 3.450313 4.288128 3.980195 10 H 2.140694 3.102775 2.761935 3.829837 2.693631 11 C 2.842389 3.538704 3.166197 3.967665 3.089738 12 H 3.375884 4.126854 3.881291 4.806348 3.671561 13 H 2.745646 3.115891 3.345631 3.969519 3.667628 14 C 3.166243 3.967756 2.842507 3.538913 2.379617 15 H 3.345880 3.969906 2.745784 3.116167 2.480842 16 H 3.881261 4.806380 3.376096 4.127239 2.481779 6 7 8 9 10 6 H 0.000000 7 H 1.808116 0.000000 8 C 3.980193 2.693636 0.000000 9 H 5.045475 3.717028 1.079979 0.000000 10 H 3.717022 2.090386 1.084174 1.808117 0.000000 11 C 3.816238 2.924251 2.379597 2.797570 2.399968 12 H 4.451737 3.191037 2.481590 2.667748 2.218212 13 H 4.430600 3.712337 2.481069 2.640973 2.921998 14 C 2.797621 2.399846 3.089659 3.816158 2.924059 15 H 2.640617 2.921652 3.667748 4.430796 3.712241 16 H 2.668148 2.218058 3.671257 4.451371 3.190555 11 12 13 14 15 11 C 0.000000 12 H 1.081960 0.000000 13 H 1.082632 1.812903 0.000000 14 C 1.335222 2.128641 2.126426 0.000000 15 H 2.126426 3.098441 2.508642 1.082633 0.000000 16 H 2.128638 2.516788 3.098443 1.081959 1.812905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2241620 3.5139690 2.2845270 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2886127323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.942763668120E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001286267 0.001148757 0.000186163 2 1 0.000020521 -0.000172444 -0.000223876 3 6 0.001285152 -0.001148510 0.000184415 4 1 0.000019984 0.000172535 -0.000224281 5 6 0.014529257 -0.005830773 0.006194446 6 1 0.001890275 -0.000574405 0.000882518 7 1 0.000196954 -0.000412611 -0.000133322 8 6 0.014526478 0.005834288 0.006194495 9 1 0.001889934 0.000574844 0.000882373 10 1 0.000196751 0.000412748 -0.000133294 11 6 -0.016666497 -0.000671414 -0.006450812 12 1 -0.000655100 0.000057360 -0.000302700 13 1 -0.000598383 0.000048029 -0.000151168 14 6 -0.016667833 0.000667265 -0.006450985 15 1 -0.000597921 -0.000048131 -0.000150962 16 1 -0.000655838 -0.000057538 -0.000303010 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667833 RMS 0.005050611 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 = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003252063 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 1.82858 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236358 0.729861 -0.274453 2 1 0 1.804111 1.203800 -1.077325 3 6 0 1.236591 -0.729480 -0.274528 4 1 0 1.804503 -1.203155 -1.077444 5 6 0 0.485596 -1.460486 0.563917 6 1 0 0.370213 -2.530240 0.472426 7 1 0 0.002419 -1.050775 1.443382 8 6 0 0.485140 1.460541 0.564078 9 1 0 0.369432 2.530271 0.472710 10 1 0 0.002082 1.050579 1.443491 11 6 0 -1.624816 0.666642 -0.305548 12 1 0 -2.013310 1.259117 0.511956 13 1 0 -1.319092 1.254712 -1.161409 14 6 0 -1.624721 -0.667048 -0.305314 15 1 0 -1.318958 -1.255373 -1.160986 16 1 0 -2.013083 -1.259289 0.512421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091588 0.000000 3 C 1.459342 2.168902 0.000000 4 H 2.168902 2.406954 1.091588 0.000000 5 C 2.462545 3.395670 1.342145 2.121273 0.000000 6 H 3.454894 4.289621 2.133375 2.494081 1.079841 7 H 2.764820 3.831862 2.139539 3.102465 1.083874 8 C 1.342146 2.121274 2.462546 3.395672 2.921027 9 H 2.133374 2.494080 3.454896 4.289624 3.993489 10 H 2.139539 3.102467 2.764817 3.831860 2.704234 11 C 2.862041 3.555520 3.183987 3.981481 3.120014 12 H 3.385098 4.135405 3.890364 4.812969 3.693707 13 H 2.755446 3.124750 3.354861 3.975551 3.688624 14 C 3.184035 3.981578 2.862159 3.555724 2.416308 15 H 3.355106 3.975939 2.755576 3.125014 2.504751 16 H 3.890341 4.813010 3.385316 4.135793 2.507296 6 7 8 9 10 6 H 0.000000 7 H 1.807442 0.000000 8 C 3.993488 2.704238 0.000000 9 H 5.060511 3.728376 1.079841 0.000000 10 H 3.728371 2.101354 1.083874 1.807443 0.000000 11 C 3.847784 2.942138 2.416286 2.838279 2.419369 12 H 4.476826 3.204109 2.507098 2.700895 2.230033 13 H 4.455225 3.721102 2.504980 2.673670 2.927913 14 C 2.838332 2.419250 3.119935 3.847703 2.941947 15 H 2.673316 2.927564 3.688740 4.455415 3.721003 16 H 2.701299 2.229892 3.693408 4.476463 3.203634 11 12 13 14 15 11 C 0.000000 12 H 1.081789 0.000000 13 H 1.082492 1.811659 0.000000 14 C 1.333690 2.128155 2.125904 0.000000 15 H 2.125904 3.098955 2.510085 1.082493 0.000000 16 H 2.128153 2.518406 3.098956 1.081788 1.811661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977267 3.4582972 2.2574522 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9554222310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000445 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.916111550846E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.66D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-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 0.001322850 0.000842916 0.000195166 2 1 0.000049630 -0.000153657 -0.000176870 3 6 0.001321883 -0.000842648 0.000193764 4 1 0.000049192 0.000153735 -0.000177188 5 6 0.013212459 -0.005122601 0.005586887 6 1 0.001846325 -0.000511120 0.000827007 7 1 0.000275614 -0.000430544 -0.000050675 8 6 0.013210152 0.005125822 0.005587067 9 1 0.001846028 0.000511562 0.000826919 10 1 0.000275408 0.000430666 -0.000050652 11 6 -0.015312468 -0.000458864 -0.005874544 12 1 -0.000731615 0.000046579 -0.000320523 13 1 -0.000660057 0.000037242 -0.000185601 14 6 -0.015313466 0.000455057 -0.005874592 15 1 -0.000659715 -0.000037390 -0.000185419 16 1 -0.000732219 -0.000046755 -0.000320745 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313466 RMS 0.004607514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727188 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.08989 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237995 0.730785 -0.274196 2 1 0 1.805014 1.201708 -1.079732 3 6 0 1.238227 -0.730403 -0.274272 4 1 0 1.805401 -1.201061 -1.079855 5 6 0 0.501135 -1.466371 0.570429 6 1 0 0.396572 -2.537561 0.483985 7 1 0 0.006560 -1.056899 1.443275 8 6 0 0.500676 1.466430 0.570590 9 1 0 0.395787 2.537598 0.484268 10 1 0 0.006220 1.056705 1.443384 11 6 0 -1.642896 0.666054 -0.312443 12 1 0 -2.024209 1.259808 0.507306 13 1 0 -1.328805 1.255312 -1.164293 14 6 0 -1.642801 -0.666465 -0.312210 15 1 0 -1.328666 -1.255976 -1.163868 16 1 0 -2.023991 -1.259982 0.507767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091865 0.000000 3 C 1.461188 2.168655 0.000000 4 H 2.168655 2.402769 1.091865 0.000000 5 C 2.466545 3.397319 1.341072 2.120126 0.000000 6 H 3.459034 4.290810 2.132875 2.493316 1.079747 7 H 2.768023 3.834228 2.138591 3.102063 1.083573 8 C 1.341072 2.120127 2.466546 3.397320 2.932801 9 H 2.132875 2.493315 3.459035 4.290812 4.006281 10 H 2.138591 3.102064 2.768021 3.834227 2.715309 11 C 2.881871 3.572638 3.201940 3.995722 3.150170 12 H 3.395966 4.145482 3.900679 4.820879 3.716638 13 H 2.766923 3.135418 3.365242 3.982982 3.710189 14 C 3.201990 3.995822 2.881988 3.572838 2.452624 15 H 3.365484 3.983371 2.767046 3.135674 2.529866 16 H 3.900662 4.820928 3.396189 4.145872 2.534321 6 7 8 9 10 6 H 0.000000 7 H 1.806850 0.000000 8 C 4.006280 2.715312 0.000000 9 H 5.075159 3.740535 1.079747 0.000000 10 H 3.740530 2.113604 1.083573 1.806851 0.000000 11 C 3.880319 2.961726 2.452600 2.879870 2.440312 12 H 4.503413 3.219813 2.534116 2.736724 2.245025 13 H 4.481030 3.732149 2.530097 2.708547 2.936276 14 C 2.879925 2.440197 3.150091 3.880236 2.961536 15 H 2.708195 2.935925 3.710301 4.481216 3.732047 16 H 2.737132 2.244896 3.716344 4.503053 3.219344 11 12 13 14 15 11 C 0.000000 12 H 1.081634 0.000000 13 H 1.082370 1.810483 0.000000 14 C 1.332519 2.127816 2.125527 0.000000 15 H 2.125527 3.099318 2.511288 1.082371 0.000000 16 H 2.127815 2.519790 3.099318 1.081633 1.810485 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1724935 3.4028088 2.2305145 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6187771939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.891722893633E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-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 0.001340698 0.000614566 0.000217434 2 1 0.000067248 -0.000135938 -0.000139914 3 6 0.001339871 -0.000614279 0.000216325 4 1 0.000066889 0.000136004 -0.000140165 5 6 0.011908141 -0.004429034 0.004977668 6 1 0.001749769 -0.000439886 0.000754217 7 1 0.000323866 -0.000426048 0.000009418 8 6 0.011906232 0.004431950 0.004977920 9 1 0.001749523 0.000440315 0.000754174 10 1 0.000323665 0.000426159 0.000009436 11 6 -0.013939480 -0.000315119 -0.005293459 12 1 -0.000766336 0.000036991 -0.000321968 13 1 -0.000681631 0.000028273 -0.000202850 14 6 -0.013940249 0.000311652 -0.005293422 15 1 -0.000681373 -0.000028446 -0.000202687 16 1 -0.000766833 -0.000037163 -0.000322127 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940249 RMS 0.004164334 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442635 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.35121 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239829 0.731519 -0.273888 2 1 0 1.806221 1.199670 -1.081854 3 6 0 1.240061 -0.731137 -0.273966 4 1 0 1.806603 -1.199023 -1.081981 5 6 0 0.516523 -1.471944 0.576813 6 1 0 0.423777 -2.544564 0.495487 7 1 0 0.011776 -1.063474 1.443920 8 6 0 0.516061 1.472006 0.576975 9 1 0 0.422989 2.544608 0.495770 10 1 0 0.011433 1.063281 1.444029 11 6 0 -1.660993 0.665595 -0.319270 12 1 0 -2.036533 1.260393 0.502203 13 1 0 -1.339654 1.255812 -1.167611 14 6 0 -1.660900 -0.666011 -0.319036 15 1 0 -1.339511 -1.256479 -1.167184 16 1 0 -2.036322 -1.260570 0.502661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092142 0.000000 3 C 1.462656 2.168234 0.000000 4 H 2.168234 2.398693 1.092142 0.000000 5 C 2.470246 3.398826 1.340197 2.119054 0.000000 6 H 3.462745 4.291672 2.132345 2.492206 1.079690 7 H 2.771458 3.836846 2.137818 3.101604 1.083278 8 C 1.340197 2.119054 2.470246 3.398827 2.943950 9 H 2.132345 2.492205 3.462745 4.291673 4.018458 10 H 2.137818 3.101605 2.771457 3.836845 2.726636 11 C 2.901926 3.590034 3.220097 4.010330 3.180191 12 H 3.408310 4.156884 3.912122 4.829912 3.740230 13 H 2.779813 3.147544 3.376610 3.991550 3.732166 14 C 3.220149 4.010434 2.902041 3.590231 2.488623 15 H 3.376849 3.991939 2.779930 3.147791 2.555937 16 H 3.912111 4.829970 3.408538 4.157276 2.562653 6 7 8 9 10 6 H 0.000000 7 H 1.806349 0.000000 8 C 4.018457 2.726639 0.000000 9 H 5.089172 3.753177 1.079690 0.000000 10 H 3.753173 2.126755 1.083278 1.806351 0.000000 11 C 3.913467 2.982729 2.488598 2.921978 2.462597 12 H 4.531100 3.237709 2.562442 2.774617 2.262754 13 H 4.507598 3.745069 2.556169 2.744948 2.946722 14 C 2.922035 2.462485 3.180112 3.913383 2.982540 15 H 2.744599 2.946369 3.732274 4.507780 3.744966 16 H 2.775028 2.262636 3.739941 4.530743 3.237245 11 12 13 14 15 11 C 0.000000 12 H 1.081495 0.000000 13 H 1.082265 1.809404 0.000000 14 C 1.331606 2.127572 2.125248 0.000000 15 H 2.125248 3.099570 2.512291 1.082266 0.000000 16 H 2.127570 2.520963 3.099570 1.081494 1.809405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1485793 3.3476085 2.2037626 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2808049538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.869619415859E-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=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001351120 0.000446469 0.000243553 2 1 0.000076195 -0.000119260 -0.000111644 3 6 0.001350421 -0.000446164 0.000242684 4 1 0.000075902 0.000119317 -0.000111840 5 6 0.010652419 -0.003775759 0.004392783 6 1 0.001616490 -0.000367405 0.000672489 7 1 0.000350765 -0.000404748 0.000052026 8 6 0.010650846 0.003778377 0.004393069 9 1 0.001616295 0.000367809 0.000672481 10 1 0.000350575 0.000404850 0.000052039 11 6 -0.012600041 -0.000216879 -0.004729461 12 1 -0.000770508 0.000028650 -0.000312174 13 1 -0.000674553 0.000021014 -0.000207251 14 6 -0.012600653 0.000213742 -0.004729364 15 1 -0.000674356 -0.000021197 -0.000207106 16 1 -0.000770918 -0.000028816 -0.000312286 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600653 RMS 0.003736082 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 = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002327299 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61253 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241892 0.732104 -0.273515 2 1 0 1.807665 1.197690 -1.083766 3 6 0 1.242123 -0.731721 -0.273594 4 1 0 1.808041 -1.197041 -1.083896 5 6 0 0.531779 -1.477191 0.583069 6 1 0 0.451423 -2.551153 0.506789 7 1 0 0.017968 -1.070321 1.445233 8 6 0 0.531315 1.477257 0.583231 9 1 0 0.450632 2.551204 0.507072 10 1 0 0.017621 1.070130 1.445342 11 6 0 -1.679143 0.665231 -0.326031 12 1 0 -2.050115 1.260880 0.496738 13 1 0 -1.351433 1.256227 -1.171272 14 6 0 -1.679050 -0.665651 -0.325796 15 1 0 -1.351287 -1.256897 -1.170842 16 1 0 -2.049910 -1.261060 0.497195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092417 0.000000 3 C 1.463825 2.167681 0.000000 4 H 2.167681 2.394731 1.092417 0.000000 5 C 2.473657 3.400178 1.339472 2.118042 0.000000 6 H 3.466049 4.292212 2.131792 2.490846 1.079663 7 H 2.775035 3.839625 2.137188 3.101115 1.082992 8 C 1.339473 2.118043 2.473658 3.400178 2.954448 9 H 2.131791 2.490844 3.466049 4.292212 4.029928 10 H 2.137188 3.101115 2.775034 3.839624 2.738013 11 C 2.922272 3.607700 3.238521 4.025279 3.210079 12 H 3.422018 4.169467 3.924627 4.839954 3.764394 13 H 2.793924 3.160851 3.388848 4.001055 3.754434 14 C 3.238573 4.025387 2.922386 3.607894 2.524361 15 H 3.389085 4.001444 2.794035 3.161091 2.582764 16 H 3.924622 4.840018 3.422250 4.169861 2.592143 6 7 8 9 10 6 H 0.000000 7 H 1.805942 0.000000 8 C 4.029928 2.738015 0.000000 9 H 5.102357 3.766004 1.079663 0.000000 10 H 3.766000 2.140450 1.082991 1.805943 0.000000 11 C 3.946901 3.004946 2.524335 2.964269 2.486104 12 H 4.559539 3.257469 2.591927 2.814032 2.282930 13 H 4.534570 3.759545 2.582998 2.782309 2.958988 14 C 2.964327 2.485995 3.210000 3.946818 3.004756 15 H 2.781961 2.958634 3.754539 4.534748 3.759439 16 H 2.814446 2.282822 3.764108 4.559184 3.257010 11 12 13 14 15 11 C 0.000000 12 H 1.081372 0.000000 13 H 1.082175 1.808435 0.000000 14 C 1.330882 2.127386 2.125036 0.000000 15 H 2.125035 3.099740 2.513124 1.082176 0.000000 16 H 2.127385 2.521940 3.099740 1.081371 1.808436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260563 3.2927358 2.1772157 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9428868322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.849752983419E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.62D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-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 0.001359364 0.000324044 0.000267990 2 1 0.000079026 -0.000103505 -0.000090392 3 6 0.001358780 -0.000323722 0.000267314 4 1 0.000078786 0.000103555 -0.000090546 5 6 0.009463979 -0.003173650 0.003845086 6 1 0.001460145 -0.000298323 0.000587895 7 1 0.000363144 -0.000371575 0.000081713 8 6 0.009462690 0.003175981 0.003845381 9 1 0.001459997 0.000298693 0.000587909 10 1 0.000362970 0.000371669 0.000081722 11 6 -0.011322812 -0.000148996 -0.004194426 12 1 -0.000753182 0.000021581 -0.000295196 13 1 -0.000648102 0.000015291 -0.000202509 14 6 -0.011323315 0.000146172 -0.004194287 15 1 -0.000647953 -0.000015476 -0.000202380 16 1 -0.000753519 -0.000021738 -0.000295274 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323315 RMS 0.003330756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002321238 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 2.87386 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244225 0.732570 -0.273066 2 1 0 1.809295 1.195774 -1.085533 3 6 0 1.244454 -0.732187 -0.273147 4 1 0 1.809667 -1.195125 -1.085666 5 6 0 0.546917 -1.482095 0.589197 6 1 0 0.479128 -2.557253 0.517769 7 1 0 0.025092 -1.077270 1.447157 8 6 0 0.546451 1.482165 0.589359 9 1 0 0.478333 2.557311 0.518053 10 1 0 0.024742 1.077080 1.447267 11 6 0 -1.697382 0.664938 -0.332729 12 1 0 -2.064836 1.261277 0.490978 13 1 0 -1.363987 1.256572 -1.175198 14 6 0 -1.697290 -0.665363 -0.332495 15 1 0 -1.363838 -1.257246 -1.174766 16 1 0 -2.064637 -1.261460 0.491434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092687 0.000000 3 C 1.464757 2.167037 0.000000 4 H 2.167037 2.390899 1.092687 0.000000 5 C 2.476788 3.401368 1.338864 2.117087 0.000000 6 H 3.468967 4.292451 2.131229 2.489324 1.079659 7 H 2.778664 3.842477 2.136673 3.100612 1.082719 8 C 1.338865 2.117087 2.476788 3.401368 2.964260 9 H 2.131229 2.489323 3.468967 4.292451 4.040614 10 H 2.136673 3.100612 2.778663 3.842476 2.749241 11 C 2.942988 3.625642 3.257285 4.040561 3.239842 12 H 3.437030 4.183128 3.938170 4.850926 3.789061 13 H 2.809126 3.175130 3.401885 4.011348 3.776895 14 C 3.257339 4.040672 2.943101 3.625832 2.559889 15 H 3.402120 4.011738 2.809233 3.175363 2.610192 16 H 3.938170 4.850997 3.437266 4.183524 2.622680 6 7 8 9 10 6 H 0.000000 7 H 1.805620 0.000000 8 C 4.040614 2.749243 0.000000 9 H 5.114564 3.778735 1.079659 0.000000 10 H 3.778732 2.154350 1.082719 1.805621 0.000000 11 C 3.980334 3.028234 2.559862 3.006433 2.510768 12 H 4.588425 3.278853 2.622458 2.854495 2.305374 13 H 4.561631 3.775328 2.610427 2.820135 2.972895 14 C 3.006492 2.510663 3.239763 3.980250 3.028044 15 H 2.819790 2.972540 3.776998 4.561806 3.775220 16 H 2.854911 2.305277 3.788780 4.588074 3.278398 11 12 13 14 15 11 C 0.000000 12 H 1.081266 0.000000 13 H 1.082098 1.807582 0.000000 14 C 1.330301 2.127237 2.124870 0.000000 15 H 2.124870 3.099849 2.513818 1.082099 0.000000 16 H 2.127236 2.522737 3.099848 1.081265 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1049801 3.2381929 2.1508777 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6059324834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.832030301157E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367010 0.000235417 0.000287401 2 1 0.000077758 -0.000088582 -0.000074487 3 6 0.001366525 -0.000235082 0.000286873 4 1 0.000077563 0.000088625 -0.000074607 5 6 0.008352133 -0.002626227 0.003340464 6 1 0.001292031 -0.000235617 0.000504762 7 1 0.000365551 -0.000330616 0.000101917 8 6 0.008351085 0.002628287 0.003340755 9 1 0.001291923 0.000235947 0.000504790 10 1 0.000365394 0.000330704 0.000101923 11 6 -0.010122750 -0.000101679 -0.003694484 12 1 -0.000721169 0.000015771 -0.000273983 13 1 -0.000609272 0.000010884 -0.000191544 14 6 -0.010123176 0.000099149 -0.003694315 15 1 -0.000609162 -0.000011064 -0.000191431 16 1 -0.000721444 -0.000015918 -0.000274034 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123176 RMS 0.002952445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002373095 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.13519 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246876 0.732942 -0.272534 2 1 0 1.811074 1.193938 -1.087210 3 6 0 1.247104 -0.732559 -0.272616 4 1 0 1.811443 -1.193288 -1.087345 5 6 0 0.561939 -1.486634 0.595198 6 1 0 0.506533 -2.562807 0.528327 7 1 0 0.033141 -1.084153 1.449661 8 6 0 0.561472 1.486708 0.595360 9 1 0 0.505735 2.562872 0.528612 10 1 0 0.032788 1.083965 1.449771 11 6 0 -1.715746 0.664700 -0.339367 12 1 0 -2.080609 1.261592 0.484972 13 1 0 -1.377196 1.256859 -1.179323 14 6 0 -1.715655 -0.665129 -0.339132 15 1 0 -1.377044 -1.257538 -1.178888 16 1 0 -2.080417 -1.261778 0.485426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092947 0.000000 3 C 1.465501 2.166337 0.000000 4 H 2.166337 2.387227 1.092947 0.000000 5 C 2.479640 3.402397 1.338350 2.116190 0.000000 6 H 3.471520 4.292427 2.130673 2.487724 1.079671 7 H 2.782255 3.845316 2.136249 3.100107 1.082463 8 C 1.338350 2.116190 2.479641 3.402397 2.973342 9 H 2.130673 2.487723 3.471520 4.292426 4.050443 10 H 2.136249 3.100108 2.782254 3.845316 2.760122 11 C 2.964161 3.643874 3.276472 4.056187 3.269480 12 H 3.453323 4.197801 3.952752 4.862786 3.814179 13 H 2.825333 3.190221 3.415678 4.022325 3.799464 14 C 3.276527 4.056300 2.964273 3.644063 2.595241 15 H 3.415911 4.022716 2.825436 3.190448 2.638091 16 H 3.952757 4.862862 3.453563 4.198198 2.654177 6 7 8 9 10 6 H 0.000000 7 H 1.805374 0.000000 8 C 4.050443 2.760124 0.000000 9 H 5.125679 3.791103 1.079672 0.000000 10 H 3.791100 2.168117 1.082463 1.805375 0.000000 11 C 4.013505 3.052493 2.595213 3.048183 2.536566 12 H 4.617490 3.301679 2.653951 2.895585 2.329986 13 H 4.588503 3.792221 2.638326 2.857996 2.988324 14 C 3.048243 2.536464 3.269401 4.013421 3.052303 15 H 2.857652 2.987969 3.799564 4.588676 3.792112 16 H 2.896001 2.329898 3.813900 4.617141 3.301228 11 12 13 14 15 11 C 0.000000 12 H 1.081175 0.000000 13 H 1.082033 1.806845 0.000000 14 C 1.329830 2.127109 2.124739 0.000000 15 H 2.124739 3.099911 2.514397 1.082033 0.000000 16 H 2.127108 2.523370 3.099910 1.081174 1.806846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854048 3.1839641 2.1247476 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2705842318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.816328700302E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001373163 0.000171414 0.000299807 2 1 0.000074052 -0.000074454 -0.000062444 3 6 0.001372764 -0.000171068 0.000299392 4 1 0.000073893 0.000074492 -0.000062538 5 6 0.007321266 -0.002133713 0.002881103 6 1 0.001121330 -0.000180979 0.000426166 7 1 0.000360711 -0.000285227 0.000114953 8 6 0.007320425 0.002135521 0.002881379 9 1 0.001121253 0.000181267 0.000426201 10 1 0.000360574 0.000285312 0.000114958 11 6 -0.009006848 -0.000068544 -0.003232436 12 1 -0.000679459 0.000011146 -0.000250594 13 1 -0.000563151 0.000007556 -0.000176587 14 6 -0.009007219 0.000066285 -0.003232248 15 1 -0.000563073 -0.000007727 -0.000176489 16 1 -0.000679681 -0.000011282 -0.000250624 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007219 RMS 0.002603048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441460 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.39651 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249900 0.733239 -0.271915 2 1 0 1.812983 1.192205 -1.088838 3 6 0 1.250128 -0.732855 -0.271997 4 1 0 1.813348 -1.191554 -1.088975 5 6 0 0.576841 -1.490779 0.601069 6 1 0 0.533305 -2.567774 0.538383 7 1 0 0.042123 -1.090802 1.452721 8 6 0 0.576372 1.490857 0.601232 9 1 0 0.532506 2.567845 0.538669 10 1 0 0.041767 1.090616 1.452831 11 6 0 -1.734269 0.664505 -0.345942 12 1 0 -2.097373 1.261833 0.478757 13 1 0 -1.390967 1.257100 -1.183587 14 6 0 -1.734179 -0.664939 -0.345707 15 1 0 -1.390813 -1.257783 -1.183150 16 1 0 -2.097185 -1.262023 0.479210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093195 0.000000 3 C 1.466094 2.165615 0.000000 4 H 2.165615 2.383758 1.093195 0.000000 5 C 2.482210 3.403269 1.337913 2.115357 0.000000 6 H 3.473727 4.292187 2.130137 2.486119 1.079696 7 H 2.785717 3.848063 2.135897 3.099614 1.082227 8 C 1.337913 2.115358 2.482211 3.403269 2.981636 9 H 2.130136 2.486119 3.473727 4.292186 4.059346 10 H 2.135897 3.099614 2.785716 3.848062 2.770452 11 C 2.985879 3.662425 3.296166 4.072179 3.298987 12 H 3.470902 4.213441 3.968397 4.875513 3.839695 13 H 2.842491 3.206007 3.430204 4.033917 3.822055 14 C 3.296221 4.072295 2.985990 3.662611 2.630440 15 H 3.430435 4.034309 2.842591 3.206229 2.666344 16 H 3.968405 4.875595 3.471144 4.213839 2.686558 6 7 8 9 10 6 H 0.000000 7 H 1.805193 0.000000 8 C 4.059346 2.770454 0.000000 9 H 5.135619 3.802849 1.079696 0.000000 10 H 3.802847 2.181418 1.082227 1.805194 0.000000 11 C 4.046177 3.077639 2.630411 3.089257 2.563486 12 H 4.646494 3.325799 2.686329 2.936923 2.356704 13 H 4.614939 3.810054 2.666579 2.895508 3.005186 14 C 3.089317 2.563387 3.298908 4.046093 3.077450 15 H 2.895166 3.004831 3.822154 4.615111 3.809942 16 H 2.937340 2.356625 3.839420 4.646149 3.325352 11 12 13 14 15 11 C 0.000000 12 H 1.081098 0.000000 13 H 1.081977 1.806217 0.000000 14 C 1.329444 2.126993 2.124634 0.000000 15 H 2.124634 3.099939 2.514883 1.081977 0.000000 16 H 2.126992 2.523856 3.099939 1.081097 1.806218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0673912 3.1300316 2.0988254 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9373623353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.802506678836E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001375458 0.000125132 0.000304156 2 1 0.000069255 -0.000061171 -0.000052998 3 6 0.001375131 -0.000124777 0.000303827 4 1 0.000069128 0.000061204 -0.000053070 5 6 0.006373235 -0.001695400 0.002467192 6 1 0.000955359 -0.000135058 0.000354292 7 1 0.000350130 -0.000238190 0.000122227 8 6 0.006372572 0.001696975 0.002467449 9 1 0.000955306 0.000135304 0.000354328 10 1 0.000350016 0.000238272 0.000122232 11 6 -0.007977461 -0.000045334 -0.002809183 12 1 -0.000631716 0.000007579 -0.000226445 13 1 -0.000513392 0.000005079 -0.000159325 14 6 -0.007977791 0.000043326 -0.002808983 15 1 -0.000513338 -0.000005239 -0.000159240 16 1 -0.000631893 -0.000007703 -0.000226459 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977791 RMS 0.002283227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496710 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.65784 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253356 0.733475 -0.271209 2 1 0 1.815021 1.190599 -1.090445 3 6 0 1.253583 -0.733090 -0.271292 4 1 0 1.815383 -1.189947 -1.090585 5 6 0 0.591607 -1.494496 0.606809 6 1 0 0.559146 -2.572125 0.547881 7 1 0 0.052042 -1.097049 1.456313 8 6 0 0.591137 1.494577 0.606972 9 1 0 0.558345 2.572202 0.548168 10 1 0 0.051682 1.096865 1.456424 11 6 0 -1.752980 0.664344 -0.352450 12 1 0 -2.115075 1.262009 0.472365 13 1 0 -1.405222 1.257303 -1.187936 14 6 0 -1.752890 -0.664782 -0.352215 15 1 0 -1.405068 -1.257990 -1.187497 16 1 0 -2.114893 -1.262202 0.472818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093425 0.000000 3 C 1.466565 2.164903 0.000000 4 H 2.164903 2.380546 1.093425 0.000000 5 C 2.484488 3.403990 1.337540 2.114597 0.000000 6 H 3.475604 4.291786 2.129633 2.484576 1.079726 7 H 2.788962 3.850638 2.135600 3.099144 1.082014 8 C 1.337540 2.114597 2.484489 3.403990 2.989074 9 H 2.129633 2.484575 3.475604 4.291786 4.067258 10 H 2.135600 3.099144 2.788961 3.850637 2.780022 11 C 3.008228 3.681333 3.316448 4.088575 3.328342 12 H 3.489782 4.230028 3.985136 4.889111 3.865557 13 H 2.860564 3.222409 3.445453 4.046085 3.844585 14 C 3.316505 4.088694 3.008338 3.681516 2.665487 15 H 3.445683 4.046477 2.860660 3.222626 2.694843 16 H 3.985148 4.889197 3.490027 4.230427 2.719753 6 7 8 9 10 6 H 0.000000 7 H 1.805063 0.000000 8 C 4.067257 2.780023 0.000000 9 H 5.144327 3.813722 1.079726 0.000000 10 H 3.813719 2.193914 1.082014 1.805064 0.000000 11 C 4.078143 3.103584 2.665457 3.129418 2.591506 12 H 4.675226 3.351075 2.719521 2.978176 2.385473 13 H 4.640724 3.828661 2.695078 2.932340 3.023401 14 C 3.129479 2.591411 3.328264 4.078059 3.103395 15 H 2.932000 3.023046 3.844682 4.640894 3.828548 16 H 2.978593 2.385402 3.865285 4.674884 3.350631 11 12 13 14 15 11 C 0.000000 12 H 1.081035 0.000000 13 H 1.081930 1.805690 0.000000 14 C 1.329126 2.126884 2.124550 0.000000 15 H 2.124550 3.099943 2.515293 1.081930 0.000000 16 H 2.126883 2.524211 3.099942 1.081034 1.805690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510081 3.0763874 2.0731162 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6067627936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.790411366972E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001370821 0.000091512 0.000300190 2 1 0.000064431 -0.000048857 -0.000045121 3 6 0.001370561 -0.000091153 0.000299927 4 1 0.000064327 0.000048888 -0.000045180 5 6 0.005508584 -0.001310608 0.002097756 6 1 0.000799788 -0.000097724 0.000290599 7 1 0.000334634 -0.000191857 0.000124548 8 6 0.005508077 0.001311974 0.002097988 9 1 0.000799756 0.000097930 0.000290636 10 1 0.000334537 0.000191934 0.000124551 11 6 -0.007034266 -0.000029143 -0.002424553 12 1 -0.000580688 0.000004909 -0.000202512 13 1 -0.000462605 0.000003251 -0.000141021 14 6 -0.007034557 0.000027365 -0.002424346 15 1 -0.000462572 -0.000003398 -0.000140947 16 1 -0.000580828 -0.000005022 -0.000202515 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034557 RMS 0.001992902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521054 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.91916 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257299 0.733662 -0.270419 2 1 0 1.817212 1.189152 -1.092042 3 6 0 1.257526 -0.733276 -0.270503 4 1 0 1.817570 -1.188499 -1.092184 5 6 0 0.606214 -1.497749 0.612409 6 1 0 0.583802 -2.575842 0.556795 7 1 0 0.062876 -1.102730 1.460400 8 6 0 0.605743 1.497833 0.612574 9 1 0 0.583000 2.575926 0.557083 10 1 0 0.062514 1.102549 1.460510 11 6 0 -1.771899 0.664210 -0.358881 12 1 0 -2.133672 1.262129 0.465825 13 1 0 -1.419895 1.257475 -1.192318 14 6 0 -1.771810 -0.664653 -0.358645 15 1 0 -1.419739 -1.258167 -1.191876 16 1 0 -2.133494 -1.262325 0.466279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093635 0.000000 3 C 1.466938 2.164233 0.000000 4 H 2.164233 2.377650 1.093635 0.000000 5 C 2.486462 3.404571 1.337220 2.113919 0.000000 6 H 3.477169 4.291287 2.129173 2.483150 1.079760 7 H 2.791902 3.852969 2.135347 3.098707 1.081824 8 C 1.337221 2.113920 2.486462 3.404571 2.995582 9 H 2.129172 2.483150 3.477169 4.291286 4.074117 10 H 2.135347 3.098707 2.791901 3.852968 2.788625 11 C 3.031285 3.700648 3.337393 4.105429 3.357513 12 H 3.509989 4.247559 4.003004 4.903599 3.891707 13 H 2.879522 3.239380 3.461418 4.058816 3.866964 14 C 3.337450 4.105550 3.031395 3.700830 2.700369 15 H 3.461647 4.059210 2.879616 3.239593 2.723478 16 H 4.003020 4.903690 3.510236 4.247960 2.753685 6 7 8 9 10 6 H 0.000000 7 H 1.804973 0.000000 8 C 4.074117 2.788627 0.000000 9 H 5.151769 3.823483 1.079760 0.000000 10 H 3.823481 2.205278 1.081824 1.804974 0.000000 11 C 4.109225 3.130217 2.700339 3.168469 2.620572 12 H 4.703505 3.377360 2.753450 3.019057 2.416216 13 H 4.665674 3.847868 2.723713 2.968216 3.042866 14 C 3.168530 2.620479 3.357435 4.109142 3.130028 15 H 2.967878 3.042512 3.867060 4.665843 3.847753 16 H 3.019473 2.416152 3.891439 4.703165 3.376918 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 H 1.081890 1.805253 0.000000 14 C 1.328864 2.126778 2.124484 0.000000 15 H 2.124483 3.099930 2.515641 1.081890 0.000000 16 H 2.126777 2.524454 3.099929 1.080984 1.805254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363274 3.0230421 2.0476318 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2793119589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.779884277239E-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=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001356151 0.000066895 0.000288445 2 1 0.000060356 -0.000037697 -0.000038044 3 6 0.001355939 -0.000066533 0.000288228 4 1 0.000060274 0.000037725 -0.000038090 5 6 0.004727099 -0.000978943 0.001771034 6 1 0.000658730 -0.000068291 0.000235850 7 1 0.000314776 -0.000148235 0.000122434 8 6 0.004726721 0.000980118 0.001771241 9 1 0.000658711 0.000068458 0.000235885 10 1 0.000314699 0.000148309 0.000122436 11 6 -0.006175421 -0.000017941 -0.002077754 12 1 -0.000528503 0.000002967 -0.000179487 13 1 -0.000412626 0.000001902 -0.000122606 14 6 -0.006175686 0.000016371 -0.002077549 15 1 -0.000412609 -0.000002036 -0.000122542 16 1 -0.000528612 -0.000003068 -0.000179481 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175686 RMS 0.001731504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508308 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.18047 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261780 0.733810 -0.269554 2 1 0 1.819605 1.187891 -1.093618 3 6 0 1.262006 -0.733423 -0.269638 4 1 0 1.819961 -1.187237 -1.093761 5 6 0 0.620631 -1.500503 0.617862 6 1 0 0.607080 -2.578922 0.565129 7 1 0 0.074567 -1.107695 1.464918 8 6 0 0.620158 1.500591 0.618027 9 1 0 0.606277 2.579012 0.565418 10 1 0 0.074202 1.107517 1.465029 11 6 0 -1.791037 0.664098 -0.365221 12 1 0 -2.153121 1.262201 0.459164 13 1 0 -1.434920 1.257622 -1.196680 14 6 0 -1.790949 -0.664546 -0.364985 15 1 0 -1.434764 -1.258319 -1.196236 16 1 0 -2.152947 -1.262401 0.459618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093819 0.000000 3 C 1.467233 2.163633 0.000000 4 H 2.163633 2.375129 1.093819 0.000000 5 C 2.488118 3.405020 1.336948 2.113334 0.000000 6 H 3.478437 4.290751 2.128763 2.481891 1.079793 7 H 2.794460 3.854994 2.135128 3.098316 1.081659 8 C 1.336948 2.113334 2.488118 3.405020 3.001093 9 H 2.128763 2.481891 3.478437 4.290750 4.079877 10 H 2.135128 3.098316 2.794459 3.854993 2.796076 11 C 3.055112 3.720438 3.359059 4.122804 3.386457 12 H 3.531541 4.266053 4.022035 4.919015 3.918088 13 H 2.899334 3.256903 3.478086 4.072122 3.889101 14 C 3.359117 4.122928 3.055220 3.720617 2.735056 15 H 3.478315 4.072517 2.899426 3.257113 2.752136 16 H 4.022054 4.919110 3.531790 4.266454 2.788273 6 7 8 9 10 6 H 0.000000 7 H 1.804910 0.000000 8 C 4.079877 2.796077 0.000000 9 H 5.157935 3.831922 1.079793 0.000000 10 H 3.831920 2.215211 1.081659 1.804911 0.000000 11 C 4.139287 3.157395 2.735024 3.206260 2.650576 12 H 4.731191 3.404489 2.788036 3.059340 2.448808 13 H 4.689649 3.867477 2.752370 3.002923 3.063442 14 C 3.206320 2.650486 3.386380 4.139205 3.157205 15 H 3.002586 3.063088 3.889195 4.689818 3.867362 16 H 3.059756 2.448751 3.917822 4.730853 3.404050 11 12 13 14 15 11 C 0.000000 12 H 1.080946 0.000000 13 H 1.081856 1.804897 0.000000 14 C 1.328645 2.126675 2.124431 0.000000 15 H 2.124431 3.099905 2.515941 1.081856 0.000000 16 H 2.126674 2.524602 3.099904 1.080945 1.804898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234143 2.9700314 2.0223900 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9555783400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000116 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.770766143798E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 0.001328958 0.000048702 0.000270276 2 1 0.000057491 -0.000027885 -0.000031282 3 6 0.001328787 -0.000048341 0.000270099 4 1 0.000057426 0.000027910 -0.000031319 5 6 0.004027829 -0.000700042 0.001484588 6 1 0.000534789 -0.000045729 0.000190122 7 1 0.000291146 -0.000108988 0.000116378 8 6 0.004027561 0.000701044 0.001484771 9 1 0.000534780 0.000045865 0.000190152 10 1 0.000291086 0.000109057 0.000116380 11 6 -0.005398229 -0.000010259 -0.001767607 12 1 -0.000476832 0.000001585 -0.000157864 13 1 -0.000364708 0.000000899 -0.000104746 14 6 -0.005398465 0.000008879 -0.001767406 15 1 -0.000364703 -0.000001021 -0.000104691 16 1 -0.000476917 -0.000001676 -0.000157853 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398465 RMS 0.001498064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463651 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.44179 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266839 0.733926 -0.268621 2 1 0 1.822281 1.186843 -1.095139 3 6 0 1.267064 -0.733537 -0.268706 4 1 0 1.822634 -1.186187 -1.095284 5 6 0 0.634822 -1.502734 0.623153 6 1 0 0.628858 -2.581373 0.572917 7 1 0 0.087007 -1.111824 1.469777 8 6 0 0.634349 1.502826 0.623318 9 1 0 0.628055 2.581469 0.573207 10 1 0 0.086639 1.111648 1.469888 11 6 0 -1.810397 0.664005 -0.371452 12 1 0 -2.173383 1.262235 0.452407 13 1 0 -1.450232 1.257749 -1.200970 14 6 0 -1.810310 -0.664457 -0.371214 15 1 0 -1.450076 -1.258452 -1.200523 16 1 0 -2.173213 -1.262439 0.452861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093974 0.000000 3 C 1.467464 2.163127 0.000000 4 H 2.163126 2.373030 1.093974 0.000000 5 C 2.489449 3.405350 1.336715 2.112847 0.000000 6 H 3.479428 4.290235 2.128411 2.480834 1.079825 7 H 2.796574 3.856661 2.134938 3.097978 1.081520 8 C 1.336715 2.112847 2.489449 3.405350 3.005560 9 H 2.128411 2.480834 3.479428 4.290235 4.084514 10 H 2.134938 3.097978 2.796573 3.856660 2.802224 11 C 3.079747 3.740779 3.381486 4.140780 3.415127 12 H 3.554451 4.285548 4.042251 4.935410 3.944645 13 H 2.919956 3.274992 3.495431 4.086031 3.910901 14 C 3.381545 4.140905 3.079856 3.740957 2.769503 15 H 3.495660 4.086428 2.920046 3.275199 2.780696 16 H 4.042273 4.935510 3.554702 4.285949 2.823438 6 7 8 9 10 6 H 0.000000 7 H 1.804865 0.000000 8 C 4.084514 2.802225 0.000000 9 H 5.162842 3.838877 1.079825 0.000000 10 H 3.838876 2.223472 1.081520 1.804866 0.000000 11 C 4.168246 3.184938 2.769471 3.242699 2.681354 12 H 4.758193 3.432282 2.823199 3.098876 2.483072 13 H 4.712553 3.887270 2.780929 3.036316 3.084931 14 C 3.242760 2.681267 3.415050 4.168164 3.184749 15 H 3.035980 3.084579 3.910994 4.712721 3.887153 16 H 3.099291 2.483021 3.944382 4.757858 3.431846 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081828 1.804611 0.000000 14 C 1.328462 2.126574 2.124389 0.000000 15 H 2.124389 3.099873 2.516201 1.081828 0.000000 16 H 2.126573 2.524674 3.099872 1.080917 1.804612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123130 2.9174171 1.9974107 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6361414688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.762901210247E-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=4.70D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001287897 0.000035145 0.000247767 2 1 0.000055968 -0.000019585 -0.000024639 3 6 0.001287759 -0.000034791 0.000247621 4 1 0.000055916 0.000019610 -0.000024668 5 6 0.003408916 -0.000473070 0.001235370 6 1 0.000429094 -0.000028889 0.000152833 7 1 0.000264523 -0.000075375 0.000107026 8 6 0.003408738 0.000473919 0.001235529 9 1 0.000429092 0.000028997 0.000152859 10 1 0.000264479 0.000075438 0.000107028 11 6 -0.004699408 -0.000005034 -0.001492625 12 1 -0.000426998 0.000000614 -0.000137997 13 1 -0.000319644 0.000000136 -0.000087868 14 6 -0.004699620 0.000003823 -0.001492434 15 1 -0.000319648 -0.000000244 -0.000087821 16 1 -0.000427065 -0.000000694 -0.000137981 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699620 RMS 0.001291247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400537 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.70310 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272503 0.734017 -0.267632 2 1 0 1.825345 1.186020 -1.096554 3 6 0 1.272727 -0.733627 -0.267717 4 1 0 1.825695 -1.185364 -1.096701 5 6 0 0.648753 -1.504437 0.628264 6 1 0 0.649100 -2.583220 0.580210 7 1 0 0.100038 -1.115042 1.474856 8 6 0 0.648279 1.504533 0.628430 9 1 0 0.648297 2.583321 0.580502 10 1 0 0.099668 1.114870 1.474967 11 6 0 -1.829970 0.663925 -0.377550 12 1 0 -2.194425 1.262238 0.445575 13 1 0 -1.465755 1.257860 -1.205131 14 6 0 -1.829884 -0.664383 -0.377312 15 1 0 -1.465599 -1.258568 -1.204682 16 1 0 -2.194258 -1.262446 0.446030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094099 0.000000 3 C 1.467644 2.162730 0.000000 4 H 2.162730 2.371384 1.094099 0.000000 5 C 2.490456 3.405573 1.336517 2.112465 0.000000 6 H 3.480162 4.289786 2.128118 2.480002 1.079852 7 H 2.798206 3.857943 2.134770 3.097700 1.081404 8 C 1.336517 2.112465 2.490456 3.405573 3.008970 9 H 2.128118 2.480001 3.480162 4.289785 4.088037 10 H 2.134769 3.097700 2.798206 3.857942 2.806986 11 C 3.105210 3.761765 3.404694 4.159439 3.443476 12 H 3.578725 4.306103 4.063669 4.952851 3.971338 13 H 2.941322 3.293674 3.513410 4.100579 3.932273 14 C 3.404755 4.159567 3.105318 3.761941 2.803661 15 H 3.513639 4.100977 2.941411 3.293879 2.809026 16 H 4.063694 4.952955 3.578976 4.306505 2.859104 6 7 8 9 10 6 H 0.000000 7 H 1.804829 0.000000 8 C 4.088037 2.806987 0.000000 9 H 5.166541 3.844262 1.079852 0.000000 10 H 3.844260 2.229912 1.081404 1.804830 0.000000 11 C 4.196075 3.212641 2.803628 3.277766 2.712688 12 H 4.784486 3.460555 2.858865 3.137600 2.518775 13 H 4.734337 3.907007 2.809259 3.068313 3.107076 14 C 3.277826 2.712603 3.443400 4.195994 3.212452 15 H 3.067979 3.106726 3.932366 4.734506 3.906890 16 H 3.138014 2.518730 3.971077 4.784153 3.460121 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081804 1.804386 0.000000 14 C 1.328308 2.126476 2.124357 0.000000 15 H 2.124357 3.099838 2.516428 1.081805 0.000000 16 H 2.126475 2.524684 3.099837 1.080898 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030303 2.8652847 1.9727106 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3215248073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000011 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) = 0.756140970566E-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=9.10D-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 0.001233076 0.000024982 0.000223405 2 1 0.000055629 -0.000012888 -0.000018151 3 6 0.001232962 -0.000024637 0.000223282 4 1 0.000055589 0.000012912 -0.000018174 5 6 0.002867303 -0.000296136 0.001019853 6 1 0.000341412 -0.000016680 0.000122869 7 1 0.000235915 -0.000048157 0.000095236 8 6 0.002867196 0.000296852 0.001019988 9 1 0.000341415 0.000016765 0.000122893 10 1 0.000235883 0.000048213 0.000095237 11 6 -0.004075179 -0.000001476 -0.001251008 12 1 -0.000380015 -0.000000076 -0.000120125 13 1 -0.000277872 -0.000000475 -0.000072206 14 6 -0.004075367 0.000000418 -0.001250826 15 1 -0.000277881 0.000000379 -0.000072166 16 1 -0.000380066 0.000000005 -0.000120108 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075367 RMS 0.001109365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334684 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.96440 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278783 0.734088 -0.266590 2 1 0 1.828918 1.185425 -1.097797 3 6 0 1.279007 -0.733695 -0.266676 4 1 0 1.829267 -1.184767 -1.097945 5 6 0 0.662390 -1.505631 0.633172 6 1 0 0.667845 -2.584508 0.587061 7 1 0 0.113462 -1.117339 1.480013 8 6 0 0.661915 1.505730 0.633338 9 1 0 0.667042 2.584614 0.587354 10 1 0 0.113091 1.117170 1.480124 11 6 0 -1.849743 0.663858 -0.383492 12 1 0 -2.216227 1.262217 0.438683 13 1 0 -1.481402 1.257956 -1.209103 14 6 0 -1.849658 -0.664321 -0.383253 15 1 0 -1.481247 -1.258670 -1.208652 16 1 0 -2.216063 -1.262430 0.439139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094194 0.000000 3 C 1.467783 2.162449 0.000000 4 H 2.162449 2.370191 1.094194 0.000000 5 C 2.491155 3.405704 1.336348 2.112184 0.000000 6 H 3.480667 4.289432 2.127885 2.479400 1.079876 7 H 2.799353 3.858837 2.134620 3.097483 1.081311 8 C 1.336348 2.112184 2.491155 3.405704 3.011361 9 H 2.127885 2.479399 3.480667 4.289432 4.090504 10 H 2.134619 3.097483 2.799352 3.858836 2.810364 11 C 3.131496 3.783492 3.428684 4.178871 3.471469 12 H 3.604361 4.327801 4.086301 4.971416 3.998155 13 H 2.963341 3.312986 3.531955 4.115797 3.953130 14 C 3.428746 4.179001 3.131604 3.783667 2.837482 15 H 3.532184 4.116197 2.963430 3.313188 2.836984 16 H 4.086328 4.971522 3.604614 4.328204 2.895217 6 7 8 9 10 6 H 0.000000 7 H 1.804796 0.000000 8 C 4.090504 2.810365 0.000000 9 H 5.169122 3.848083 1.079876 0.000000 10 H 3.848082 2.234510 1.081311 1.804796 0.000000 11 C 4.222807 3.240291 2.837449 3.311502 2.744317 12 H 4.810112 3.489141 2.894977 3.175543 2.555652 13 H 4.754997 3.926445 2.837216 3.098885 3.129564 14 C 3.311562 2.744235 3.471394 4.222727 3.240103 15 H 3.098552 3.129215 3.953223 4.755166 3.926327 16 H 3.175955 2.555612 3.997897 4.809782 3.488711 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804212 0.000000 14 C 1.328179 2.126382 2.124333 0.000000 15 H 2.124333 3.099803 2.516626 1.081786 0.000000 16 H 2.126381 2.524647 3.099802 1.080886 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955201 2.8137354 1.9482964 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0121115303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.750347152708E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166063 0.000017340 0.000199624 2 1 0.000056108 -0.000007785 -0.000012005 3 6 0.001165972 -0.000017009 0.000199523 4 1 0.000056077 0.000007808 -0.000012023 5 6 0.002398553 -0.000165784 0.000834252 6 1 0.000270394 -0.000008175 0.000098827 7 1 0.000206477 -0.000027532 0.000082018 8 6 0.002398501 0.000166385 0.000834368 9 1 0.000270399 0.000008241 0.000098847 10 1 0.000206455 0.000027581 0.000082020 11 6 -0.003521236 0.000000995 -0.001040612 12 1 -0.000336595 -0.000000600 -0.000104397 13 1 -0.000239559 -0.000001004 -0.000057827 14 6 -0.003521400 -0.000001918 -0.001040442 15 1 -0.000239572 0.000000920 -0.000057793 16 1 -0.000336635 0.000000537 -0.000104379 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521400 RMS 0.000950440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279601 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.22571 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285678 0.734142 -0.265493 2 1 0 1.833133 1.185040 -1.098792 3 6 0 1.285902 -0.733748 -0.265579 4 1 0 1.833480 -1.184381 -1.098941 5 6 0 0.675707 -1.506363 0.637844 6 1 0 0.685199 -2.585305 0.593506 7 1 0 0.127056 -1.118775 1.485095 8 6 0 0.675233 1.506465 0.638012 9 1 0 0.684396 2.585415 0.593800 10 1 0 0.126684 1.118609 1.485206 11 6 0 -1.869697 0.663800 -0.389252 12 1 0 -2.238790 1.262180 0.431734 13 1 0 -1.497067 1.258040 -1.212815 14 6 0 -1.869613 -0.664268 -0.389011 15 1 0 -1.496912 -1.258759 -1.212361 16 1 0 -2.238629 -1.262397 0.432192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094259 0.000000 3 C 1.467890 2.162280 0.000000 4 H 2.162280 2.369421 1.094259 0.000000 5 C 2.491575 3.405759 1.336206 2.111997 0.000000 6 H 3.480974 4.289187 2.127706 2.479014 1.079894 7 H 2.800047 3.859370 2.134486 3.097326 1.081239 8 C 1.336206 2.111997 2.491575 3.405759 3.012829 9 H 2.127706 2.479014 3.480974 4.289187 4.092024 10 H 2.134485 3.097326 2.800047 3.859369 2.812460 11 C 3.158585 3.806060 3.453439 4.199161 3.499088 12 H 3.631367 4.350750 4.110162 4.991194 4.025123 13 H 2.985893 3.332951 3.550970 4.131698 3.973388 14 C 3.453501 4.199293 3.158692 3.806234 2.870925 15 H 3.551200 4.132100 2.985981 3.333152 2.864410 16 H 4.110192 4.991304 3.631621 4.351152 2.931752 6 7 8 9 10 6 H 0.000000 7 H 1.804762 0.000000 8 C 4.092024 2.812460 0.000000 9 H 5.170719 3.850462 1.079894 0.000000 10 H 3.850461 2.237384 1.081239 1.804762 0.000000 11 C 4.248528 3.267686 2.870892 3.344007 2.775965 12 H 4.835186 3.517918 2.931511 3.212823 2.593431 13 H 4.774555 3.945344 2.864639 3.128028 3.152035 14 C 3.344067 2.775885 3.499014 4.248449 3.267498 15 H 3.127696 3.151688 3.973482 4.774725 3.945227 16 H 3.213235 2.593395 4.024867 4.834858 3.517490 11 12 13 14 15 11 C 0.000000 12 H 1.080883 0.000000 13 H 1.081772 1.804082 0.000000 14 C 1.328068 2.126293 2.124314 0.000000 15 H 2.124315 3.099769 2.516799 1.081772 0.000000 16 H 2.126292 2.524578 3.099769 1.080882 1.804082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896766 2.7628773 1.9241602 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7080756716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.745393692084E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089611 0.000011599 0.000178304 2 1 0.000056956 -0.000004158 -0.000006432 3 6 0.001089536 -0.000011286 0.000178220 4 1 0.000056932 0.000004180 -0.000006447 5 6 0.001996894 -0.000076735 0.000674863 6 1 0.000213937 -0.000002614 0.000079291 7 1 0.000177367 -0.000013135 0.000068391 8 6 0.001996881 0.000077237 0.000674963 9 1 0.000213945 0.000002666 0.000079307 10 1 0.000177352 0.000013177 0.000068392 11 6 -0.003032735 0.000002810 -0.000858968 12 1 -0.000297174 -0.000001058 -0.000090894 13 1 -0.000204704 -0.000001517 -0.000044666 14 6 -0.003032878 -0.000003613 -0.000858812 15 1 -0.000204718 0.000001444 -0.000044637 16 1 -0.000297204 0.000001003 -0.000090876 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032878 RMS 0.000812297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247898 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.48702 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293178 0.734185 -0.264329 2 1 0 1.838120 1.184837 -1.099461 3 6 0 1.293401 -0.733788 -0.264416 4 1 0 1.838465 -1.184175 -1.099611 5 6 0 0.688685 -1.506710 0.642244 6 1 0 0.701310 -2.585699 0.599546 7 1 0 0.140591 -1.119476 1.489948 8 6 0 0.688211 1.506815 0.642412 9 1 0 0.700508 2.585813 0.599842 10 1 0 0.140218 1.119314 1.490059 11 6 0 -1.889815 0.663750 -0.394803 12 1 0 -2.262151 1.262132 0.424719 13 1 0 -1.512617 1.258112 -1.216183 14 6 0 -1.889732 -0.664224 -0.394561 15 1 0 -1.512463 -1.258837 -1.215727 16 1 0 -2.261993 -1.262353 0.425178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094300 0.000000 3 C 1.467973 2.162207 0.000000 4 H 2.162207 2.369012 1.094300 0.000000 5 C 2.491765 3.405754 1.336085 2.111891 0.000000 6 H 3.481122 4.289044 2.127575 2.478815 1.079907 7 H 2.800358 3.859598 2.134366 3.097221 1.081183 8 C 1.336085 2.111891 2.491766 3.405754 3.013525 9 H 2.127575 2.478815 3.481122 4.289044 4.092759 10 H 2.134366 3.097221 2.800357 3.859598 2.813469 11 C 3.186445 3.829565 3.478934 4.220385 3.526333 12 H 3.659766 4.375079 4.135282 5.012290 4.052313 13 H 3.008823 3.353570 3.570331 4.148265 3.992960 14 C 3.478997 4.220519 3.186552 3.829738 2.903960 15 H 3.570563 4.148670 3.008911 3.353770 2.891116 16 H 4.135315 5.012403 3.660020 4.375482 2.968725 6 7 8 9 10 6 H 0.000000 7 H 1.804724 0.000000 8 C 4.092759 2.813469 0.000000 9 H 5.171512 3.851618 1.079907 0.000000 10 H 3.851617 2.238790 1.081184 1.804725 0.000000 11 C 4.273357 3.294652 2.903926 3.375413 2.807360 12 H 4.859884 3.546821 2.968484 3.249639 2.631867 13 H 4.793040 3.963479 2.891345 3.155734 3.174094 14 C 3.375473 2.807283 3.526260 4.273280 3.294464 15 H 3.155404 3.173749 3.993054 4.793211 3.963361 16 H 3.250048 2.631836 4.052060 4.859558 3.546396 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803989 0.000000 14 C 1.327974 2.126209 2.124301 0.000000 15 H 2.124301 3.099739 2.516950 1.081763 0.000000 16 H 2.126208 2.524486 3.099738 1.080884 1.803989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853383 2.7128159 1.9002787 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4093638071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.741167563140E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007150 0.000007262 0.000160388 2 1 0.000057758 -0.000001797 -0.000001608 3 6 0.001007085 -0.000006968 0.000160316 4 1 0.000057739 0.000001819 -0.000001619 5 6 0.001655545 -0.000022007 0.000538379 6 1 0.000169601 0.000000638 0.000063085 7 1 0.000149582 -0.000004116 0.000055210 8 6 0.001655554 0.000022425 0.000538464 9 1 0.000169609 -0.000000597 0.000063100 10 1 0.000149572 0.000004151 0.000055211 11 6 -0.002604431 0.000004303 -0.000703357 12 1 -0.000261898 -0.000001548 -0.000079650 13 1 -0.000173187 -0.000002090 -0.000032548 14 6 -0.002604554 -0.000004999 -0.000703214 15 1 -0.000173202 0.000002026 -0.000032522 16 1 -0.000261921 0.000001499 -0.000079633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604554 RMS 0.000692725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261668 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.74834 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301269 0.734217 -0.263079 2 1 0 1.844003 1.184771 -1.099729 3 6 0 1.301491 -0.733818 -0.263167 4 1 0 1.844346 -1.184107 -1.099881 5 6 0 0.701307 -1.506767 0.646328 6 1 0 0.716344 -2.585794 0.605148 7 1 0 0.153842 -1.119621 1.494425 8 6 0 0.700833 1.506875 0.646496 9 1 0 0.715542 2.585911 0.605446 10 1 0 0.153468 1.119461 1.494537 11 6 0 -1.910078 0.663707 -0.400118 12 1 0 -2.286385 1.262077 0.417605 13 1 0 -1.527888 1.258174 -1.219106 14 6 0 -1.909996 -0.664186 -0.399875 15 1 0 -1.527735 -1.258905 -1.218647 16 1 0 -2.286229 -1.262303 0.418066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094322 0.000000 3 C 1.468036 2.162207 0.000000 4 H 2.162207 2.368878 1.094322 0.000000 5 C 2.491783 3.405707 1.335983 2.111845 0.000000 6 H 3.481153 4.288983 2.127482 2.478758 1.079917 7 H 2.800380 3.859598 2.134262 3.097158 1.081143 8 C 1.335983 2.111845 2.491783 3.405707 3.013642 9 H 2.127482 2.478758 3.481153 4.288983 4.092907 10 H 2.134261 3.097158 2.800379 3.859598 2.813656 11 C 3.215042 3.854099 3.505140 4.242615 3.553215 12 H 3.689611 4.400953 4.161719 5.034831 4.079843 13 H 3.031937 3.374802 3.589880 4.165443 4.011739 14 C 3.505205 4.242751 3.215149 3.854271 2.936560 15 H 3.590112 4.165850 3.032025 3.375001 2.916881 16 H 4.161754 5.034947 3.689866 4.401355 3.006201 6 7 8 9 10 6 H 0.000000 7 H 1.804684 0.000000 8 C 4.092907 2.813657 0.000000 9 H 5.171705 3.851852 1.079917 0.000000 10 H 3.851851 2.239083 1.081143 1.804684 0.000000 11 C 4.297430 3.321042 2.936526 3.405864 2.838247 12 H 4.884431 3.575855 3.005959 3.286243 2.670768 13 H 4.810464 3.980625 2.917108 3.181958 3.195317 14 C 3.405922 2.838172 3.553143 4.297354 3.320855 15 H 3.181628 3.194975 4.011834 4.810636 3.980507 16 H 3.286651 2.670741 4.079592 4.884107 3.575432 11 12 13 14 15 11 C 0.000000 12 H 1.080891 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327893 2.126131 2.124291 0.000000 15 H 2.124291 3.099713 2.517079 1.081758 0.000000 16 H 2.126130 2.524380 3.099712 1.080890 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823086 2.6636487 1.8766180 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1157553932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.737568556690E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000922244 0.000003974 0.000145851 2 1 0.000058212 -0.000000430 0.000002382 3 6 0.000922189 -0.000003703 0.000145790 4 1 0.000058197 0.000000451 0.000002372 5 6 0.001367195 0.000006524 0.000422028 6 1 0.000134957 0.000002165 0.000049410 7 1 0.000123866 0.000000703 0.000043074 8 6 0.001367217 -0.000006177 0.000422102 9 1 0.000134965 -0.000002132 0.000049423 10 1 0.000123859 -0.000000673 0.000043075 11 6 -0.002230803 0.000005751 -0.000570926 12 1 -0.000230704 -0.000002183 -0.000070708 13 1 -0.000144874 -0.000002811 -0.000021203 14 6 -0.002230912 -0.000006354 -0.000570797 15 1 -0.000144887 0.000002757 -0.000021181 16 1 -0.000230722 0.000002139 -0.000070692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230912 RMS 0.000589589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394511 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.00965 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309934 0.734243 -0.261719 2 1 0 1.850900 1.184795 -1.099526 3 6 0 1.310156 -0.733841 -0.261807 4 1 0 1.851241 -1.184129 -1.099679 5 6 0 0.713557 -1.506637 0.650045 6 1 0 0.730453 -2.585695 0.610252 7 1 0 0.166596 -1.119406 1.498392 8 6 0 0.713083 1.506748 0.650214 9 1 0 0.729652 2.585817 0.610551 10 1 0 0.166221 1.119250 1.498503 11 6 0 -1.930467 0.663670 -0.405167 12 1 0 -2.311616 1.262019 0.410340 13 1 0 -1.542671 1.258225 -1.221452 14 6 0 -1.930386 -0.664154 -0.404924 15 1 0 -1.542519 -1.258962 -1.220991 16 1 0 -2.311463 -1.262250 0.410803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094332 0.000000 3 C 1.468084 2.162254 0.000000 4 H 2.162254 2.368925 1.094332 0.000000 5 C 2.491690 3.405635 1.335896 2.111841 0.000000 6 H 3.481109 4.288979 2.127418 2.478794 1.079925 7 H 2.800219 3.859456 2.134172 3.097126 1.081113 8 C 1.335896 2.111841 2.491690 3.405635 3.013384 9 H 2.127418 2.478794 3.481109 4.288979 4.092675 10 H 2.134172 3.097126 2.800219 3.859456 2.813314 11 C 3.244343 3.879748 3.532029 4.265915 3.579744 12 H 3.721000 4.428566 4.189567 5.058970 4.107868 13 H 3.054996 3.396554 3.609414 4.183129 4.029581 14 C 3.532095 4.266053 3.244450 3.879918 2.968698 15 H 3.609648 4.183538 3.055085 3.396752 2.941428 16 H 4.189604 5.059089 3.721256 4.428969 3.044290 6 7 8 9 10 6 H 0.000000 7 H 1.804642 0.000000 8 C 4.092675 2.813314 0.000000 9 H 5.171512 3.851489 1.079925 0.000000 10 H 3.851489 2.238656 1.081113 1.804642 0.000000 11 C 4.320873 3.346725 2.968664 3.435487 2.868382 12 H 4.909079 3.605076 3.044049 3.322926 2.710011 13 H 4.826796 3.996533 2.941653 3.206585 3.215242 14 C 3.435545 2.868309 3.579673 4.320799 3.346539 15 H 3.206256 3.214902 4.029677 4.826969 3.996415 16 H 3.323332 2.709987 4.107620 4.908757 3.604657 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126060 2.124284 0.000000 15 H 2.124284 3.099692 2.517187 1.081759 0.000000 16 H 2.126060 2.524269 3.099692 1.080901 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803877 2.6154648 1.8531442 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8269985398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.734508302718E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000838135 0.000001492 0.000133959 2 1 0.000058158 0.000000234 0.000005560 3 6 0.000838086 -0.000001245 0.000133906 4 1 0.000058144 -0.000000214 0.000005551 5 6 0.001124588 0.000017218 0.000323550 6 1 0.000107833 0.000002527 0.000037822 7 1 0.000100675 0.000002614 0.000032284 8 6 0.001124617 -0.000016929 0.000323613 9 1 0.000107842 -0.000002500 0.000037834 10 1 0.000100670 -0.000002591 0.000032284 11 6 -0.001906347 0.000007437 -0.000458831 12 1 -0.000203326 -0.000003107 -0.000064167 13 1 -0.000119640 -0.000003812 -0.000010256 14 6 -0.001906440 -0.000007957 -0.000458715 15 1 -0.000119653 0.000003767 -0.000010239 16 1 -0.000203342 0.000003066 -0.000064153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906440 RMS 0.000500938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002830413 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.27095 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319165 0.734263 -0.260226 2 1 0 1.858923 1.184867 -1.098787 3 6 0 1.319387 -0.733859 -0.260315 4 1 0 1.859263 -1.184198 -1.098941 5 6 0 0.725411 -1.506413 0.653343 6 1 0 0.743764 -2.585499 0.614783 7 1 0 0.178650 -1.119015 1.501716 8 6 0 0.724937 1.506527 0.653513 9 1 0 0.742965 2.585624 0.615084 10 1 0 0.178275 1.118861 1.501828 11 6 0 -1.950960 0.663637 -0.409917 12 1 0 -2.338021 1.261961 0.402840 13 1 0 -1.556700 1.258265 -1.223056 14 6 0 -1.950880 -0.664127 -0.409672 15 1 0 -1.556550 -1.259008 -1.222592 16 1 0 -2.337870 -1.262197 0.403305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.468122 2.162324 0.000000 4 H 2.162324 2.369066 1.094334 0.000000 5 C 2.491542 3.405554 1.335821 2.111858 0.000000 6 H 3.481027 4.289005 2.127372 2.478878 1.079931 7 H 2.799974 3.859250 2.134099 3.097116 1.081093 8 C 1.335821 2.111858 2.491542 3.405554 3.012940 9 H 2.127372 2.478878 3.481027 4.289005 4.092253 10 H 2.134099 3.097116 2.799974 3.859249 2.812712 11 C 3.274311 3.906588 3.559570 4.290344 3.605911 12 H 3.754082 4.458157 4.218969 5.084903 4.136576 13 H 3.077697 3.418671 3.628678 4.201171 4.046276 14 C 3.559638 4.290484 3.274418 3.906758 3.000330 15 H 3.628913 4.201584 3.077786 3.418869 2.964403 16 H 4.219008 5.085024 3.754339 4.458560 3.083156 6 7 8 9 10 6 H 0.000000 7 H 1.804599 0.000000 8 C 4.092253 2.812712 0.000000 9 H 5.171123 3.850833 1.079931 0.000000 10 H 3.850833 2.237877 1.081093 1.804600 0.000000 11 C 4.343781 3.371562 3.000295 3.464374 2.897523 12 H 4.934092 3.634585 3.082914 3.360000 2.749545 13 H 4.841933 4.010896 2.964627 3.229411 3.233351 14 C 3.464431 2.897452 3.605842 4.343708 3.371376 15 H 3.229082 3.233013 4.046373 4.842108 4.010778 16 H 3.360404 2.749524 4.136330 4.933773 3.634168 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081766 1.803888 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.124279 3.099679 2.517273 1.081767 0.000000 16 H 2.125997 2.524157 3.099678 1.080917 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794110 2.5683487 1.8298358 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5429935918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.731908938761E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-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=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757436 -0.000000322 0.000123724 2 1 0.000057541 0.000000459 0.000008038 3 6 0.000757390 0.000000546 0.000123677 4 1 0.000057530 -0.000000440 0.000008030 5 6 0.000920979 0.000017628 0.000240968 6 1 0.000086440 0.000002229 0.000028108 7 1 0.000080221 0.000002817 0.000022889 8 6 0.000921007 -0.000017389 0.000241023 9 1 0.000086446 -0.000002208 0.000028118 10 1 0.000080218 -0.000002797 0.000022889 11 6 -0.001625777 0.000009708 -0.000364355 12 1 -0.000179337 -0.000004530 -0.000060261 13 1 -0.000097435 -0.000005289 0.000000818 14 6 -0.001625860 -0.000010158 -0.000364250 15 1 -0.000097448 0.000005254 0.000000834 16 1 -0.000179349 0.000004492 -0.000060250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625860 RMS 0.000425031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003982512 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.53226 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328956 0.734279 -0.258583 2 1 0 1.868183 1.184952 -1.097448 3 6 0 1.329177 -0.733872 -0.258673 4 1 0 1.868522 -1.184281 -1.097604 5 6 0 0.736834 -1.506167 0.656169 6 1 0 0.756359 -2.585277 0.618677 7 1 0 0.189804 -1.118588 1.504269 8 6 0 0.736360 1.506285 0.656340 9 1 0 0.755561 2.585404 0.618979 10 1 0 0.189429 1.118437 1.504380 11 6 0 -1.971522 0.663608 -0.414326 12 1 0 -2.365837 1.261905 0.394984 13 1 0 -1.569634 1.258295 -1.223700 14 6 0 -1.971443 -0.664104 -0.414080 15 1 0 -1.569485 -1.259043 -1.223234 16 1 0 -2.365688 -1.262147 0.395451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.468150 2.162396 0.000000 4 H 2.162396 2.369233 1.094334 0.000000 5 C 2.491381 3.405474 1.335757 2.111883 0.000000 6 H 3.480934 4.289040 2.127337 2.478975 1.079937 7 H 2.799719 3.859039 2.134043 3.097120 1.081079 8 C 1.335757 2.111883 2.491381 3.405474 3.012452 9 H 2.127337 2.478975 3.480934 4.289040 4.091784 10 H 2.134043 3.097120 2.799719 3.859039 2.812056 11 C 3.304907 3.934691 3.587728 4.315959 3.631677 12 H 3.789068 4.490012 4.250120 5.112870 4.166174 13 H 3.099656 3.440917 3.647343 4.219359 4.061521 14 C 3.587797 4.316102 3.305013 3.934860 3.031380 15 H 3.647581 4.219775 3.099746 3.441114 2.985353 16 H 4.250162 5.112995 3.789325 4.490414 3.123005 6 7 8 9 10 6 H 0.000000 7 H 1.804559 0.000000 8 C 4.091784 2.812057 0.000000 9 H 5.170681 3.850114 1.079937 0.000000 10 H 3.850114 2.237025 1.081079 1.804559 0.000000 11 C 4.366198 3.395373 3.031346 3.492564 2.925408 12 H 4.959733 3.664500 3.122764 3.397787 2.789395 13 H 4.855681 4.023308 2.985575 3.250111 3.249043 14 C 3.492621 2.925339 3.631609 4.366127 3.395189 15 H 3.249783 3.248707 4.061620 4.855859 4.023191 16 H 3.398188 2.789378 4.165931 4.959417 3.664086 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125944 2.124277 0.000000 15 H 2.124277 3.099674 2.517337 1.081782 0.000000 16 H 2.125944 2.524051 3.099674 1.080937 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792817 2.5223897 1.8066961 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2639763877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.729701743224E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681978 -0.000001495 0.000114351 2 1 0.000056381 0.000000444 0.000010001 3 6 0.000681937 0.000001697 0.000114311 4 1 0.000056372 -0.000000426 0.000009993 5 6 0.000750440 0.000013633 0.000172362 6 1 0.000069384 0.000001682 0.000020137 7 1 0.000062544 0.000002233 0.000014756 8 6 0.000750469 -0.000013435 0.000172410 9 1 0.000069392 -0.000001664 0.000020146 10 1 0.000062540 -0.000002218 0.000014755 11 6 -0.001384196 0.000013065 -0.000284985 12 1 -0.000158126 -0.000006779 -0.000059462 13 1 -0.000078349 -0.000007553 0.000012780 14 6 -0.001384270 -0.000013452 -0.000284894 15 1 -0.000078361 0.000007526 0.000012791 16 1 -0.000158137 0.000006743 -0.000059452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384270 RMS 0.000360340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006570692 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.79355 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339304 0.734291 -0.256784 2 1 0 1.878787 1.185030 -1.095451 3 6 0 1.339525 -0.733881 -0.256875 4 1 0 1.879124 -1.184355 -1.095609 5 6 0 0.747772 -1.505943 0.658466 6 1 0 0.768274 -2.585072 0.621882 7 1 0 0.199855 -1.118208 1.505911 8 6 0 0.747299 1.506063 0.658638 9 1 0 0.767477 2.585203 0.622185 10 1 0 0.199478 1.118060 1.506022 11 6 0 -1.992105 0.663583 -0.418344 12 1 0 -2.395364 1.261853 0.386602 13 1 0 -1.581042 1.258312 -1.223101 14 6 0 -1.992027 -0.664084 -0.418097 15 1 0 -1.580895 -1.259065 -1.222633 16 1 0 -2.395218 -1.262101 0.387071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094335 0.000000 3 C 1.468172 2.162461 0.000000 4 H 2.162461 2.369385 1.094335 0.000000 5 C 2.491234 3.405402 1.335702 2.111908 0.000000 6 H 3.480848 4.289073 2.127310 2.479066 1.079944 7 H 2.799499 3.858861 2.134003 3.097132 1.081071 8 C 1.335702 2.111908 2.491234 3.405402 3.012006 9 H 2.127310 2.479066 3.480848 4.289073 4.091355 10 H 2.134003 3.097132 2.799499 3.858861 2.811471 11 C 3.336074 3.964113 3.616453 4.342808 3.656951 12 H 3.826227 4.524462 4.283271 5.143164 4.196893 13 H 3.120383 3.462959 3.664988 4.237408 4.074896 14 C 3.616524 4.342953 3.336181 3.964280 3.061734 15 H 3.665228 4.237827 3.120474 3.463156 3.003693 16 H 4.283315 5.143291 3.826484 4.524863 3.164095 6 7 8 9 10 6 H 0.000000 7 H 1.804522 0.000000 8 C 4.091355 2.811471 0.000000 9 H 5.170276 3.849470 1.079944 0.000000 10 H 3.849470 2.236268 1.081071 1.804522 0.000000 11 C 4.388111 3.417927 3.061699 3.520031 2.951741 12 H 4.986261 3.694957 3.163854 3.436614 2.829662 13 H 4.867735 4.033231 3.003913 3.268220 3.261601 14 C 3.520087 2.951675 3.656885 4.388043 3.417743 15 H 3.267893 3.261267 4.074997 4.867915 4.033114 16 H 3.437014 2.829648 4.196653 4.985947 3.694545 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327667 2.125901 2.124276 0.000000 15 H 2.124276 3.099681 2.517377 1.081808 0.000000 16 H 2.125901 2.523955 3.099681 1.080964 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799873 2.4776946 1.7837606 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9906625307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.727825863352E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.86D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612855 -0.000001977 0.000105500 2 1 0.000054721 0.000000300 0.000011688 3 6 0.000612816 0.000002159 0.000105463 4 1 0.000054712 -0.000000283 0.000011681 5 6 0.000607986 0.000009053 0.000115711 6 1 0.000055650 0.000001154 0.000013750 7 1 0.000047575 0.000001438 0.000007634 8 6 0.000608012 -0.000008889 0.000115754 9 1 0.000055656 -0.000001141 0.000013758 10 1 0.000047572 -0.000001427 0.000007632 11 6 -0.001177181 0.000018273 -0.000218461 12 1 -0.000138851 -0.000010361 -0.000062609 13 1 -0.000062704 -0.000011099 0.000026735 14 6 -0.001177244 -0.000018607 -0.000218376 15 1 -0.000062716 0.000011081 0.000026744 16 1 -0.000138859 0.000010325 -0.000062604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177244 RMS 0.000305541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011469379 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.05482 # 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 1.350204 0.734301 -0.254832 2 1 0 1.890834 1.185092 -1.092736 3 6 0 1.350423 -0.733888 -0.254923 4 1 0 1.891169 -1.184413 -1.092895 5 6 0 0.758152 -1.505758 0.660176 6 1 0 0.779494 -2.584904 0.624359 7 1 0 0.208587 -1.117909 1.506499 8 6 0 0.757679 1.505881 0.660348 9 1 0 0.778699 2.585038 0.624664 10 1 0 0.208210 1.117762 1.506610 11 6 0 -2.012633 0.663561 -0.421911 12 1 0 -2.426959 1.261808 0.377462 13 1 0 -1.590387 1.258315 -1.220894 14 6 0 -2.012556 -0.664068 -0.421662 15 1 0 -1.590242 -1.259073 -1.220422 16 1 0 -2.426814 -1.262063 0.377934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094338 0.000000 3 C 1.468189 2.162512 0.000000 4 H 2.162512 2.369506 1.094338 0.000000 5 C 2.491110 3.405340 1.335655 2.111930 0.000000 6 H 3.480777 4.289098 2.127289 2.479144 1.079951 7 H 2.799332 3.858729 2.133980 3.097152 1.081069 8 C 1.335655 2.111930 2.491110 3.405340 3.011639 9 H 2.127289 2.479144 3.480777 4.289098 4.091001 10 H 2.133980 3.097152 2.799331 3.858729 2.811004 11 C 3.367728 3.994878 3.645668 4.370914 3.681589 12 H 3.865878 4.561874 4.318718 5.176115 4.228980 13 H 3.139257 3.484348 3.681078 4.254942 4.085848 14 C 3.645740 4.371062 3.367834 3.995044 3.091219 15 H 3.681321 4.255365 3.139350 3.484545 3.018684 16 H 4.318765 5.176246 3.866135 4.562274 3.206720 6 7 8 9 10 6 H 0.000000 7 H 1.804489 0.000000 8 C 4.091001 2.811004 0.000000 9 H 5.169942 3.848957 1.079951 0.000000 10 H 3.848957 2.235671 1.081069 1.804490 0.000000 11 C 4.409442 3.438927 3.091184 3.546678 2.976178 12 H 5.013930 3.726108 3.206480 3.476821 2.870512 13 H 4.877666 4.039978 3.018902 3.283115 3.270165 14 C 3.546733 2.976114 3.681525 4.409375 3.438743 15 H 3.282788 3.269834 4.085951 4.877849 4.039861 16 H 3.477219 2.870502 4.228743 5.013619 3.725699 11 12 13 14 15 11 C 0.000000 12 H 1.081000 0.000000 13 H 1.081849 1.804052 0.000000 14 C 1.327629 2.125871 2.124277 0.000000 15 H 2.124277 3.099705 2.517388 1.081849 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815970 2.4344055 1.7611023 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7243477564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.726227109466E-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=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550542 -0.000001637 0.000097303 2 1 0.000052594 0.000000061 0.000013373 3 6 0.000550502 0.000001800 0.000097267 4 1 0.000052584 -0.000000045 0.000013364 5 6 0.000489539 0.000005857 0.000068908 6 1 0.000044508 0.000000784 0.000008724 7 1 0.000035208 0.000000683 0.000001206 8 6 0.000489563 -0.000005722 0.000068945 9 1 0.000044515 -0.000000773 0.000008732 10 1 0.000035203 -0.000000674 0.000001202 11 6 -0.001000821 0.000026497 -0.000162780 12 1 -0.000120307 -0.000016062 -0.000071077 13 1 -0.000051214 -0.000016695 0.000044303 14 6 -0.001000876 -0.000026784 -0.000162703 15 1 -0.000051225 0.000016686 0.000044306 16 1 -0.000120316 0.000016025 -0.000071074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000876 RMS 0.000259549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020512643 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.31607 # 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 1.361633 0.734309 -0.252737 2 1 0 1.904398 1.185138 -1.089247 3 6 0 1.361852 -0.733892 -0.252829 4 1 0 1.904730 -1.184455 -1.089409 5 6 0 0.767877 -1.505612 0.661234 6 1 0 0.789968 -2.584774 0.626078 7 1 0 0.215782 -1.117688 1.505881 8 6 0 0.767405 1.505738 0.661407 9 1 0 0.789174 2.584910 0.626385 10 1 0 0.215404 1.117543 1.505991 11 6 0 -2.032992 0.663541 -0.424953 12 1 0 -2.461010 1.261770 0.367256 13 1 0 -1.597026 1.258302 -1.216612 14 6 0 -2.032917 -0.664054 -0.424702 15 1 0 -1.596883 -1.259064 -1.216138 16 1 0 -2.460868 -1.262033 0.367730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094344 0.000000 3 C 1.468202 2.162552 0.000000 4 H 2.162552 2.369593 1.094344 0.000000 5 C 2.491012 3.405290 1.335616 2.111949 0.000000 6 H 3.480722 4.289117 2.127273 2.479210 1.079960 7 H 2.799215 3.858642 2.133971 3.097181 1.081074 8 C 1.335616 2.111949 2.491012 3.405290 3.011350 9 H 2.127273 2.479210 3.480722 4.289117 4.090726 10 H 2.133971 3.097181 2.799215 3.858642 2.810656 11 C 3.399728 4.026959 3.675243 4.400256 3.705388 12 H 3.908351 4.602615 4.356770 5.212061 4.262692 13 H 3.155517 3.504504 3.694953 4.271480 4.093690 14 C 3.675318 4.400407 3.399834 4.027122 3.119603 15 H 3.695199 4.271908 3.155611 3.504700 3.029423 16 H 4.356820 5.212195 3.908608 4.603012 3.251195 6 7 8 9 10 6 H 0.000000 7 H 1.804462 0.000000 8 C 4.090726 2.810656 0.000000 9 H 5.169684 3.848574 1.079960 0.000000 10 H 3.848574 2.235231 1.081074 1.804462 0.000000 11 C 4.430047 3.458017 3.119567 3.572338 2.998323 12 H 5.042990 3.758125 3.250955 3.518742 2.912166 13 H 4.884924 4.042718 3.029639 3.294007 3.273725 14 C 3.572391 2.998263 3.705325 4.429984 3.457833 15 H 3.293679 3.273397 4.093796 4.885110 4.042602 16 H 3.519136 2.912160 4.262458 5.042683 3.757719 11 12 13 14 15 11 C 0.000000 12 H 1.081051 0.000000 13 H 1.081911 1.804194 0.000000 14 C 1.327596 2.125855 2.124283 0.000000 15 H 2.124283 3.099751 2.517367 1.081912 0.000000 16 H 2.125855 2.523803 3.099751 1.081050 1.804195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842436 2.3927200 1.7388349 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4669796149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.724856772655E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495105 -0.000000328 0.000090195 2 1 0.000050015 -0.000000296 0.000015347 3 6 0.000495061 0.000000475 0.000090157 4 1 0.000050007 0.000000309 0.000015337 5 6 0.000391810 0.000004759 0.000029884 6 1 0.000035457 0.000000607 0.000004803 7 1 0.000025315 0.000000003 -0.000004868 8 6 0.000391830 -0.000004649 0.000029913 9 1 0.000035463 -0.000000598 0.000004810 10 1 0.000025312 0.000000005 -0.000004873 11 6 -0.000851731 0.000039434 -0.000116220 12 1 -0.000100762 -0.000025022 -0.000086870 13 1 -0.000045165 -0.000025464 0.000067702 14 6 -0.000851774 -0.000039681 -0.000116146 15 1 -0.000045174 0.000025466 0.000067700 16 1 -0.000100770 0.000024980 -0.000086872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851774 RMS 0.000221595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036713709 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.57729 # 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 1.373540 0.734316 -0.250520 2 1 0 1.919505 1.185170 -1.084942 3 6 0 1.373758 -0.733895 -0.250612 4 1 0 1.919834 -1.184482 -1.085106 5 6 0 0.776833 -1.505500 0.661578 6 1 0 0.799610 -2.584675 0.627008 7 1 0 0.221224 -1.117529 1.503911 8 6 0 0.776361 1.505628 0.661751 9 1 0 0.798818 2.584814 0.627318 10 1 0 0.220844 1.117386 1.504020 11 6 0 -2.053022 0.663524 -0.427389 12 1 0 -2.497879 1.261741 0.355593 13 1 0 -1.600253 1.258271 -1.209697 14 6 0 -2.052948 -0.664043 -0.427138 15 1 0 -1.600112 -1.259036 -1.209220 16 1 0 -2.497739 -1.262013 0.356070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094353 0.000000 3 C 1.468211 2.162581 0.000000 4 H 2.162581 2.369652 1.094353 0.000000 5 C 2.490935 3.405251 1.335584 2.111968 0.000000 6 H 3.480682 4.289134 2.127263 2.479270 1.079969 7 H 2.799141 3.858593 2.133978 3.097220 1.081087 8 C 1.335584 2.111968 2.490935 3.405251 3.011128 9 H 2.127263 2.479270 3.480682 4.289134 4.090517 10 H 2.133978 3.097220 2.799141 3.858593 2.810403 11 C 3.431855 4.060230 3.704977 4.430723 3.728082 12 H 3.953914 4.646966 4.397684 5.251268 4.298254 13 H 3.168280 3.522727 3.705849 4.286442 4.097638 14 C 3.705054 4.430878 3.431960 4.060391 3.146587 15 H 3.706099 4.286875 3.168376 3.522923 3.034880 16 H 4.397736 5.251406 3.954170 4.647360 3.297793 6 7 8 9 10 6 H 0.000000 7 H 1.804441 0.000000 8 C 4.090517 2.810403 0.000000 9 H 5.169489 3.848295 1.079969 0.000000 10 H 3.848295 2.234915 1.081087 1.804441 0.000000 11 C 4.449726 3.474805 3.146550 3.596770 3.017748 12 H 5.073659 3.791185 3.297554 3.562663 2.954857 13 H 4.888871 4.040529 3.035094 3.299982 3.271162 14 C 3.596823 3.017691 3.728021 4.449665 3.474621 15 H 3.299655 3.270837 4.097746 4.889061 4.040413 16 H 3.563054 2.954856 4.298024 5.073356 3.790781 11 12 13 14 15 11 C 0.000000 12 H 1.081121 0.000000 13 H 1.082002 1.804404 0.000000 14 C 1.327567 2.125859 2.124294 0.000000 15 H 2.124294 3.099829 2.517307 1.082002 0.000000 16 H 2.125858 2.523754 3.099829 1.081120 1.804405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880944 2.3529071 1.7171168 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2211898926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.723670535747E-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 0.000446373 0.000002124 0.000084688 2 1 0.000046984 -0.000000812 0.000017865 3 6 0.000446330 -0.000001992 0.000084651 4 1 0.000046976 0.000000823 0.000017853 5 6 0.000312153 0.000005846 -0.000003199 6 1 0.000028132 0.000000615 0.000001741 7 1 0.000017782 -0.000000666 -0.000010895 8 6 0.000312170 -0.000005756 -0.000003177 9 1 0.000028137 -0.000000608 0.000001747 10 1 0.000017779 0.000000673 -0.000010903 11 6 -0.000727004 0.000059242 -0.000077338 12 1 -0.000077820 -0.000038701 -0.000112457 13 1 -0.000046556 -0.000038847 0.000099581 14 6 -0.000727039 -0.000059455 -0.000077265 15 1 -0.000046566 0.000038862 0.000099573 16 1 -0.000077829 0.000038651 -0.000112465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727039 RMS 0.000191431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064491526 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 7.83847 # 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 1.385825 0.734321 -0.248206 2 1 0 1.936088 1.185191 -1.079807 3 6 0 1.386042 -0.733897 -0.248300 4 1 0 1.936413 -1.184499 -1.079975 5 6 0 0.784898 -1.505413 0.661153 6 1 0 0.808322 -2.584601 0.627127 7 1 0 0.224744 -1.117415 1.500485 8 6 0 0.784427 1.505544 0.661327 9 1 0 0.807533 2.584743 0.627438 10 1 0 0.224361 1.117274 1.500592 11 6 0 -2.072511 0.663509 -0.429146 12 1 0 -2.537783 1.261721 0.342018 13 1 0 -1.599406 1.258219 -1.199533 14 6 0 -2.072437 -0.664034 -0.428893 15 1 0 -1.599267 -1.258984 -1.199054 16 1 0 -2.537645 -1.262003 0.342497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094364 0.000000 3 C 1.468218 2.162604 0.000000 4 H 2.162604 2.369690 1.094364 0.000000 5 C 2.490875 3.405222 1.335559 2.111990 0.000000 6 H 3.480655 4.289150 2.127260 2.479328 1.079978 7 H 2.799100 3.858576 2.133998 3.097270 1.081107 8 C 1.335559 2.111990 2.490875 3.405222 3.010957 9 H 2.127260 2.479328 3.480655 4.289150 4.090357 10 H 2.133998 3.097270 2.799100 3.858575 2.810222 11 C 3.463790 4.094432 3.734573 4.462082 3.749368 12 H 4.002651 4.694993 4.441550 5.293815 4.335791 13 H 3.176649 3.538275 3.712987 4.299207 4.096916 14 C 3.734652 4.462241 3.463895 4.094590 3.171827 15 H 3.713241 4.299645 3.176747 3.538469 3.034031 16 H 4.441605 5.293958 4.002905 4.695383 3.346652 6 7 8 9 10 6 H 0.000000 7 H 1.804425 0.000000 8 C 4.090357 2.810222 0.000000 9 H 5.169343 3.848094 1.079978 0.000000 10 H 3.848094 2.234689 1.081107 1.804425 0.000000 11 C 4.468235 3.488918 3.171789 3.619690 3.034042 12 H 5.106065 3.825427 3.346413 3.608737 2.998766 13 H 4.888875 4.032525 3.034243 3.300128 3.261391 14 C 3.619741 3.033990 3.749309 4.468177 3.488732 15 H 3.299800 3.261069 4.097027 4.889069 4.032408 16 H 3.609123 2.998771 4.335565 5.105767 3.825025 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804700 0.000000 14 C 1.327543 2.125884 2.124312 0.000000 15 H 2.124311 3.099947 2.517203 1.082130 0.000000 16 H 2.125884 2.523725 3.099947 1.081216 1.804700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933152 2.3152991 1.6961475 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9901758230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.722627724576E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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=1.81D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404092 0.000005742 0.000081126 2 1 0.000043527 -0.000001512 0.000021062 3 6 0.000404046 -0.000005621 0.000081085 4 1 0.000043517 0.000001520 0.000021045 5 6 0.000248377 0.000008907 -0.000031731 6 1 0.000022256 0.000000777 -0.000000666 7 1 0.000012451 -0.000001384 -0.000017044 8 6 0.000248390 -0.000008834 -0.000031719 9 1 0.000022262 -0.000000772 -0.000000659 10 1 0.000012448 0.000001391 -0.000017058 11 6 -0.000624131 0.000087998 -0.000044987 12 1 -0.000048612 -0.000058496 -0.000149890 13 1 -0.000057916 -0.000058233 0.000142135 14 6 -0.000624158 -0.000088183 -0.000044911 15 1 -0.000057928 0.000058265 0.000142118 16 1 -0.000048621 0.000058434 -0.000149907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624158 RMS 0.000169617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106209971 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.09961 # 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 1.398336 0.734326 -0.245831 2 1 0 1.953953 1.185205 -1.073876 3 6 0 1.398550 -0.733898 -0.245926 4 1 0 1.954272 -1.184508 -1.074048 5 6 0 0.791975 -1.505346 0.659944 6 1 0 0.816021 -2.584546 0.626436 7 1 0 0.226272 -1.117335 1.495576 8 6 0 0.791504 1.505479 0.660118 9 1 0 0.815234 2.584690 0.626750 10 1 0 0.225885 1.117194 1.495680 11 6 0 -2.091220 0.663496 -0.430174 12 1 0 -2.580650 1.261711 0.326061 13 1 0 -1.594061 1.258142 -1.185551 14 6 0 -2.091147 -0.664026 -0.429920 15 1 0 -1.593924 -1.258907 -1.185070 16 1 0 -2.580514 -1.262005 0.326543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094378 0.000000 3 C 1.468224 2.162622 0.000000 4 H 2.162622 2.369713 1.094378 0.000000 5 C 2.490829 3.405201 1.335539 2.112014 0.000000 6 H 3.480639 4.289169 2.127264 2.479389 1.079988 7 H 2.799085 3.858582 2.134031 3.097332 1.081135 8 C 1.335539 2.112014 2.490829 3.405201 3.010824 9 H 2.127264 2.479389 3.480639 4.289169 4.090237 10 H 2.134031 3.097332 2.799085 3.858582 2.810094 11 C 3.495139 4.129159 3.763662 4.493962 3.768958 12 H 4.054322 4.746399 4.488169 5.339458 4.375235 13 H 3.179920 3.550520 3.715756 4.309250 4.090951 14 C 3.763744 4.494127 3.495243 4.129312 3.194998 15 H 3.716014 4.309696 3.180020 3.550712 3.026106 16 H 4.488228 5.339607 4.054574 4.746783 3.397654 6 7 8 9 10 6 H 0.000000 7 H 1.804416 0.000000 8 C 4.090237 2.810094 0.000000 9 H 5.169236 3.847951 1.079988 0.000000 10 H 3.847951 2.234529 1.081135 1.804416 0.000000 11 C 4.485337 3.500092 3.194959 3.640817 3.046922 12 H 5.140165 3.860886 3.397416 3.656873 3.043935 13 H 4.884470 4.018078 3.026316 3.293762 3.243621 14 C 3.640867 3.046877 3.768900 4.485283 3.499903 15 H 3.293434 3.243304 4.091065 4.884667 4.017958 16 H 3.657253 3.043948 4.375013 5.139873 3.860486 11 12 13 14 15 11 C 0.000000 12 H 1.081340 0.000000 13 H 1.082297 1.805088 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124336 3.100107 2.517049 1.082297 0.000000 16 H 2.125932 2.523717 3.100107 1.081340 1.805089 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000244 2.2802342 1.6761417 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7772330176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.721691276698E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367956 0.000010304 0.000079469 2 1 0.000039757 -0.000002364 0.000024824 3 6 0.000367903 -0.000010190 0.000079420 4 1 0.000039749 0.000002367 0.000024799 5 6 0.000198546 0.000013451 -0.000056454 6 1 0.000017619 0.000001048 -0.000002565 7 1 0.000009062 -0.000002157 -0.000023215 8 6 0.000198554 -0.000013395 -0.000056453 9 1 0.000017625 -0.000001044 -0.000002557 10 1 0.000009059 0.000002168 -0.000023238 11 6 -0.000540821 0.000126375 -0.000018322 12 1 -0.000010687 -0.000084854 -0.000198967 13 1 -0.000081386 -0.000084073 0.000195261 14 6 -0.000540837 -0.000126535 -0.000018240 15 1 -0.000081398 0.000084123 0.000195232 16 1 -0.000010700 0.000084777 -0.000198995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540837 RMS 0.000157489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169750574 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.36073 # 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 1.410885 0.734330 -0.243430 2 1 0 1.972781 1.185213 -1.067246 3 6 0 1.411097 -0.733899 -0.243526 4 1 0 1.973092 -1.184511 -1.067423 5 6 0 0.798031 -1.505294 0.657987 6 1 0 0.822683 -2.584507 0.624985 7 1 0 0.225905 -1.117279 1.489278 8 6 0 0.797560 1.505429 0.658161 9 1 0 0.821899 2.584653 0.625301 10 1 0 0.225513 1.117139 1.489378 11 6 0 -2.108946 0.663484 -0.430478 12 1 0 -2.626024 1.261711 0.307332 13 1 0 -1.584254 1.258040 -1.167366 14 6 0 -2.108875 -0.664020 -0.430223 15 1 0 -1.584119 -1.258802 -1.166883 16 1 0 -2.625889 -1.262018 0.307816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094393 0.000000 3 C 1.468229 2.162636 0.000000 4 H 2.162636 2.369724 1.094393 0.000000 5 C 2.490795 3.405186 1.335525 2.112039 0.000000 6 H 3.480633 4.289191 2.127274 2.479451 1.079999 7 H 2.799091 3.858609 2.134074 3.097403 1.081170 8 C 1.335525 2.112040 2.490795 3.405186 3.010723 9 H 2.127274 2.479451 3.480633 4.289191 4.090148 10 H 2.134074 3.097403 2.799091 3.858609 2.810008 11 C 3.525510 4.163913 3.791878 4.525905 3.786670 12 H 4.108297 4.800450 4.536987 5.387562 4.416268 13 H 3.177859 3.559189 3.713951 4.316336 4.079609 14 C 3.791963 4.526077 3.525612 4.164059 3.215904 15 H 3.714215 4.316790 3.177960 3.559376 3.010904 16 H 4.537050 5.387718 4.108546 4.800825 3.450367 6 7 8 9 10 6 H 0.000000 7 H 1.804412 0.000000 8 C 4.090148 2.810008 0.000000 9 H 5.169160 3.847853 1.079999 0.000000 10 H 3.847853 2.234419 1.081170 1.804412 0.000000 11 C 4.500877 3.508292 3.215864 3.659974 3.056362 12 H 5.175700 3.897447 3.450131 3.706677 3.090210 13 H 4.875555 3.997071 3.011110 3.280721 3.217670 14 C 3.660022 3.056326 3.786614 4.500827 3.508099 15 H 3.280393 3.217361 4.079725 4.875756 3.996947 16 H 3.707050 3.090232 4.416051 5.175416 3.897047 11 12 13 14 15 11 C 0.000000 12 H 1.081484 0.000000 13 H 1.082498 1.805556 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.124364 3.100300 2.516843 1.082499 0.000000 16 H 2.125998 2.523729 3.100300 1.081484 1.805556 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082445 2.2479416 1.6572718 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5848419465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000277 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) = 0.720828717731E-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=2.21D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337611 0.000015214 0.000079204 2 1 0.000035920 -0.000003263 0.000028716 3 6 0.000337542 -0.000015103 0.000079136 4 1 0.000035909 0.000003262 0.000028676 5 6 0.000160802 0.000018638 -0.000077355 6 1 0.000014041 0.000001358 -0.000004052 7 1 0.000007208 -0.000002919 -0.000028962 8 6 0.000160797 -0.000018596 -0.000077371 9 1 0.000014052 -0.000001356 -0.000004042 10 1 0.000007201 0.000002932 -0.000029000 11 6 -0.000474836 0.000172046 0.000003207 12 1 0.000036400 -0.000116191 -0.000255285 13 1 -0.000117083 -0.000114797 0.000254601 14 6 -0.000474848 -0.000172185 0.000003296 15 1 -0.000117098 0.000114866 0.000254555 16 1 0.000036384 0.000116096 -0.000255327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474848 RMS 0.000155817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248506976 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.62186 # 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 1.423302 0.734334 -0.241034 2 1 0 1.992183 1.185217 -1.060063 3 6 0 1.423511 -0.733900 -0.241133 4 1 0 1.992479 -1.184510 -1.060251 5 6 0 0.803136 -1.505256 0.655383 6 1 0 0.828376 -2.584482 0.622876 7 1 0 0.223930 -1.117246 1.481812 8 6 0 0.802663 1.505393 0.655556 9 1 0 0.827597 2.584630 0.623196 10 1 0 0.223526 1.117106 1.481903 11 6 0 -2.125599 0.663474 -0.430129 12 1 0 -2.673094 1.261719 0.285608 13 1 0 -1.570606 1.257914 -1.144904 14 6 0 -2.125529 -0.664014 -0.429873 15 1 0 -1.570474 -1.258670 -1.144421 16 1 0 -2.672961 -1.262042 0.286093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094408 0.000000 3 C 1.468234 2.162647 0.000000 4 H 2.162647 2.369727 1.094408 0.000000 5 C 2.490770 3.405177 1.335514 2.112065 0.000000 6 H 3.480635 4.289214 2.127288 2.479511 1.080010 7 H 2.799114 3.858650 2.134124 3.097479 1.081210 8 C 1.335514 2.112065 2.490770 3.405177 3.010649 9 H 2.127288 2.479512 3.480635 4.289215 4.090086 10 H 2.134124 3.097479 2.799114 3.858650 2.809959 11 C 3.554642 4.198233 3.818972 4.557485 3.802527 12 H 4.163646 4.856077 4.587169 5.437182 4.458369 13 H 3.170900 3.564540 3.707945 4.320669 4.063347 14 C 3.819063 4.557668 3.554741 4.198367 3.234585 15 H 3.708217 4.321137 3.171002 3.564719 2.989000 16 H 4.587238 5.437350 4.163890 4.856438 3.504108 6 7 8 9 10 6 H 0.000000 7 H 1.804413 0.000000 8 C 4.090086 2.809959 0.000000 9 H 5.169112 3.847795 1.080010 0.000000 10 H 3.847795 2.234353 1.081210 1.804413 0.000000 11 C 4.514865 3.513797 3.234542 3.677186 3.062684 12 H 5.212226 3.934860 3.503873 3.757512 3.137266 13 H 4.862527 3.970061 2.989200 3.261554 3.184157 14 C 3.677231 3.062665 3.802472 4.514820 3.513593 15 H 3.261226 3.183863 4.063464 4.862733 3.969928 16 H 3.757876 3.137306 4.458157 5.211951 3.934456 11 12 13 14 15 11 C 0.000000 12 H 1.081632 0.000000 13 H 1.082719 1.806062 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.124386 3.100503 2.516584 1.082719 0.000000 16 H 2.126074 2.523761 3.100502 1.081632 1.806062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178741 2.2184120 1.6395979 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4135996661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720013996898E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 0.000312542 0.000019674 0.000079496 2 1 0.000032314 -0.000004063 0.000032097 3 6 0.000312451 -0.000019550 0.000079392 4 1 0.000032309 0.000004050 0.000032029 5 6 0.000133344 0.000023422 -0.000093820 6 1 0.000011377 0.000001633 -0.000005183 7 1 0.000006394 -0.000003557 -0.000033615 8 6 0.000133326 -0.000023405 -0.000093865 9 1 0.000011385 -0.000001634 -0.000005171 10 1 0.000006398 0.000003579 -0.000033683 11 6 -0.000423916 0.000219373 0.000019860 12 1 0.000089907 -0.000148689 -0.000310313 13 1 -0.000161889 -0.000146595 0.000311628 14 6 -0.000423927 -0.000219496 0.000019957 15 1 -0.000161904 0.000146677 0.000311563 16 1 0.000089890 0.000148582 -0.000310374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423927 RMS 0.000162592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333372305 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 8.88304 # 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 1.435479 0.734339 -0.238661 2 1 0 2.011789 1.185218 -1.052503 3 6 0 1.435682 -0.733901 -0.238764 4 1 0 2.012067 -1.184506 -1.052704 5 6 0 0.807466 -1.505230 0.652284 6 1 0 0.833272 -2.584469 0.620256 7 1 0 0.220785 -1.117235 1.473485 8 6 0 0.806992 1.505368 0.652455 9 1 0 0.832499 2.584619 0.620579 10 1 0 0.220364 1.117095 1.473564 11 6 0 -2.141254 0.663464 -0.429261 12 1 0 -2.720879 1.261734 0.260899 13 1 0 -1.554252 1.257765 -1.118451 14 6 0 -2.141185 -0.664009 -0.429005 15 1 0 -1.554121 -1.258514 -1.117968 16 1 0 -2.720748 -1.262073 0.261384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094424 0.000000 3 C 1.468240 2.162657 0.000000 4 H 2.162657 2.369723 1.094424 0.000000 5 C 2.490753 3.405172 1.335504 2.112087 0.000000 6 H 3.480643 4.289238 2.127303 2.479567 1.080023 7 H 2.799152 3.858704 2.134178 3.097555 1.081252 8 C 1.335504 2.112087 2.490753 3.405172 3.010598 9 H 2.127303 2.479567 3.480643 4.289238 4.090049 10 H 2.134179 3.097556 2.799152 3.858704 2.809943 11 C 3.582508 4.231834 3.844917 4.588436 3.816794 12 H 4.219361 4.912130 4.637803 5.487296 4.500942 13 H 3.160141 3.567388 3.698687 4.322920 4.043186 14 C 3.845013 4.588636 3.582604 4.231952 3.251366 15 H 3.698966 4.323404 3.160244 3.567553 2.961714 16 H 4.637880 5.487480 4.219600 4.912473 3.558121 6 7 8 9 10 6 H 0.000000 7 H 1.804416 0.000000 8 C 4.090049 2.809943 0.000000 9 H 5.169089 3.847775 1.080023 0.000000 10 H 3.847775 2.234331 1.081252 1.804416 0.000000 11 C 4.527511 3.517180 3.251317 3.692723 3.066555 12 H 5.249229 3.972813 3.557885 3.808659 3.184711 13 H 4.846250 3.938212 2.961906 3.237490 3.144454 14 C 3.692764 3.066559 3.816740 4.527473 3.516961 15 H 3.237163 3.144181 4.043303 4.846460 3.938065 16 H 3.809013 3.184773 4.500736 5.248965 3.972401 11 12 13 14 15 11 C 0.000000 12 H 1.081764 0.000000 13 H 1.082935 1.806555 0.000000 14 C 1.327473 2.126147 2.124392 0.000000 15 H 2.124392 3.100685 2.516279 1.082935 0.000000 16 H 2.126146 2.523807 3.100685 1.081763 1.806555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286940 2.1913314 1.6230246 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2615829024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.719229466613E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291909 0.000022985 0.000079502 2 1 0.000029173 -0.000004631 0.000034394 3 6 0.000291794 -0.000022849 0.000079362 4 1 0.000029170 0.000004609 0.000034300 5 6 0.000114621 0.000026948 -0.000105026 6 1 0.000009513 0.000001815 -0.000005964 7 1 0.000006205 -0.000003976 -0.000036605 8 6 0.000114585 -0.000026952 -0.000105105 9 1 0.000009522 -0.000001818 -0.000005949 10 1 0.000006211 0.000004003 -0.000036701 11 6 -0.000385822 0.000261330 0.000031682 12 1 0.000144468 -0.000177597 -0.000354461 13 1 -0.000209977 -0.000174699 0.000356703 14 6 -0.000385834 -0.000261441 0.000031786 15 1 -0.000209990 0.000174789 0.000356620 16 1 0.000144451 0.000177483 -0.000354538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385834 RMS 0.000173034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420394298 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 1.435112 0.734339 -0.238786 2 1 0 2.011115 1.185220 -1.052795 3 6 0 1.435316 -0.733902 -0.238889 4 1 0 2.011394 -1.184508 -1.052996 5 6 0 0.807416 -1.505228 0.652336 6 1 0 0.833194 -2.584468 0.620296 7 1 0 0.221067 -1.117233 1.473726 8 6 0 0.806942 1.505366 0.652508 9 1 0 0.832420 2.584618 0.620620 10 1 0 0.220648 1.117093 1.473805 11 6 0 -2.140863 0.663465 -0.429197 12 1 0 -2.721451 1.261724 0.258950 13 1 0 -1.552900 1.257745 -1.116387 14 6 0 -2.140794 -0.664010 -0.428941 15 1 0 -1.552770 -1.258493 -1.115904 16 1 0 -2.721321 -1.262065 0.259435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094387 0.000000 3 C 1.468241 2.162641 0.000000 4 H 2.162641 2.369728 1.094387 0.000000 5 C 2.490735 3.405124 1.335472 2.112009 0.000000 6 H 3.480634 4.289205 2.127286 2.479506 1.080024 7 H 2.799093 3.858609 2.134102 3.097438 1.081215 8 C 1.335472 2.112009 2.490735 3.405124 3.010594 9 H 2.127286 2.479506 3.480634 4.289205 4.090045 10 H 2.134102 3.097438 2.799093 3.858609 2.809924 11 C 3.581743 4.230842 3.844204 4.587523 3.816450 12 H 4.219348 4.911589 4.637788 5.486810 4.501520 13 H 3.157903 3.565320 3.696767 4.321204 4.041471 14 C 3.844300 4.587722 3.581838 4.230961 3.250961 15 H 3.697047 4.321688 3.158007 3.565486 2.959396 16 H 4.637865 5.486994 4.219587 4.911932 3.558860 6 7 8 9 10 6 H 0.000000 7 H 1.804389 0.000000 8 C 4.090045 2.809924 0.000000 9 H 5.169086 3.847758 1.080024 0.000000 10 H 3.847759 2.234326 1.081215 1.804389 0.000000 11 C 4.527198 3.517203 3.250913 3.692338 3.066583 12 H 5.249693 3.974108 3.558624 3.809312 3.186336 13 H 4.844803 3.936517 2.959588 3.235358 3.142348 14 C 3.692379 3.066585 3.816395 4.527159 3.516985 15 H 3.235031 3.142075 4.041588 4.845013 3.936370 16 H 3.809665 3.186398 4.501313 5.249429 3.973697 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082174 1.804739 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.123992 3.099602 2.516237 1.082174 0.000000 16 H 2.125749 2.523789 3.099602 1.080992 1.804739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0289001 2.1921087 1.6234204 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2728964188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.719214605747E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306541 0.000000168 0.000059579 2 1 0.000041765 -0.000000015 0.000016392 3 6 0.000306395 -0.000000087 0.000059473 4 1 0.000041718 0.000000025 0.000016356 5 6 0.000103907 0.000000554 -0.000083714 6 1 0.000009888 0.000000015 -0.000006040 7 1 -0.000007312 -0.000000020 -0.000018446 8 6 0.000103845 -0.000000514 -0.000083770 9 1 0.000009902 -0.000000011 -0.000006031 10 1 -0.000007352 0.000000021 -0.000018478 11 6 -0.000388999 0.000000263 0.000027753 12 1 -0.000103239 -0.000000380 -0.000059057 13 1 0.000037612 -0.000000761 0.000063650 14 6 -0.000389032 -0.000000379 0.000027745 15 1 0.000037607 0.000000781 0.000063648 16 1 -0.000103244 0.000000340 -0.000059059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389032 RMS 0.000109834 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 = 0.0007624535 Magnitude of analytic gradient = 0.0007609534 Magnitude of difference = 0.0000048542 Angle between gradients (degrees)= 0.3473 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693264826 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.14426 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447399 0.734344 -0.236325 2 1 0 2.031318 1.185216 -1.044748 3 6 0 1.447595 -0.733903 -0.236433 4 1 0 2.031570 -1.184500 -1.044970 5 6 0 0.811296 -1.505214 0.648862 6 1 0 0.837636 -2.584469 0.617285 7 1 0 0.217014 -1.117247 1.464649 8 6 0 0.810819 1.505354 0.649031 9 1 0 0.836870 2.584620 0.617613 10 1 0 0.216571 1.117107 1.464710 11 6 0 -2.156168 0.663455 -0.428032 12 1 0 -2.768396 1.261754 0.233476 13 1 0 -1.536694 1.257602 -1.088609 14 6 0 -2.156100 -0.664004 -0.427777 15 1 0 -1.536567 -1.258342 -1.088128 16 1 0 -2.768268 -1.262112 0.233959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094439 0.000000 3 C 1.468246 2.162666 0.000000 4 H 2.162666 2.369716 1.094439 0.000000 5 C 2.490743 3.405171 1.335495 2.112106 0.000000 6 H 3.480657 4.289261 2.127318 2.479613 1.080037 7 H 2.799204 3.858770 2.134236 3.097631 1.081294 8 C 1.335495 2.112106 2.490743 3.405171 3.010569 9 H 2.127318 2.479614 3.480657 4.289261 4.090034 10 H 2.134236 3.097632 2.799204 3.858770 2.809960 11 C 3.609359 4.264694 3.869939 4.618733 3.829970 12 H 4.274553 4.967592 4.688075 5.536990 4.543442 13 H 3.147221 3.569016 3.687584 4.324150 4.020575 14 C 3.870043 4.618954 3.609449 4.264789 3.266838 15 H 3.687874 4.324657 3.147323 3.569162 2.930962 16 H 4.688161 5.537196 4.274784 4.967910 3.611721 6 7 8 9 10 6 H 0.000000 7 H 1.804421 0.000000 8 C 4.090034 2.809960 0.000000 9 H 5.169089 3.847793 1.080037 0.000000 10 H 3.847793 2.234354 1.081295 1.804421 0.000000 11 C 4.539224 3.519252 3.266783 3.707091 3.068902 12 H 5.286228 4.010999 3.611483 3.859466 3.232165 13 H 4.827942 3.903144 2.931142 3.210292 3.100503 14 C 3.707128 3.068938 3.829914 4.539193 3.519010 15 H 3.209966 3.100262 4.020691 4.828158 3.902977 16 H 3.859807 3.232258 4.543239 5.285978 4.010573 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806935 0.000000 14 C 1.327459 2.126196 2.124367 0.000000 15 H 2.124367 3.100794 2.515944 1.083108 0.000000 16 H 2.126195 2.523867 3.100794 1.081840 1.806936 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403950 2.1660949 1.6072986 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1244120902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.718466275998E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.24D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274308 0.000025155 0.000078947 2 1 0.000026360 -0.000004969 0.000035521 3 6 0.000274163 -0.000024993 0.000078751 4 1 0.000026365 0.000004933 0.000035385 5 6 0.000103534 0.000029164 -0.000110583 6 1 0.000008347 0.000001914 -0.000006388 7 1 0.000006556 -0.000004180 -0.000037867 8 6 0.000103475 -0.000029198 -0.000110709 9 1 0.000008357 -0.000001920 -0.000006368 10 1 0.000006573 0.000004218 -0.000038006 11 6 -0.000358317 0.000285407 0.000038506 12 1 0.000186614 -0.000194293 -0.000372752 13 1 -0.000247295 -0.000190537 0.000374946 14 6 -0.000358333 -0.000285508 0.000038607 15 1 -0.000247305 0.000190626 0.000374852 16 1 0.000186599 0.000194182 -0.000372842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374946 RMS 0.000179162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462398011 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 1.446958 0.734344 -0.236484 2 1 0 2.030496 1.185219 -1.045128 3 6 0 1.447154 -0.733904 -0.236592 4 1 0 2.030749 -1.184503 -1.045348 5 6 0 0.811252 -1.505212 0.648938 6 1 0 0.837561 -2.584467 0.617347 7 1 0 0.217378 -1.117245 1.464970 8 6 0 0.810775 1.505352 0.649107 9 1 0 0.836795 2.584619 0.617675 10 1 0 0.216936 1.117105 1.465031 11 6 0 -2.155714 0.663455 -0.427960 12 1 0 -2.768889 1.261743 0.231300 13 1 0 -1.535301 1.257580 -1.086312 14 6 0 -2.155646 -0.664005 -0.427705 15 1 0 -1.535173 -1.258318 -1.085830 16 1 0 -2.768761 -1.262101 0.231784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094399 0.000000 3 C 1.468248 2.162648 0.000000 4 H 2.162648 2.369722 1.094399 0.000000 5 C 2.490724 3.405119 1.335460 2.112021 0.000000 6 H 3.480647 4.289225 2.127299 2.479547 1.080038 7 H 2.799141 3.858669 2.134154 3.097505 1.081255 8 C 1.335460 2.112022 2.490724 3.405119 3.010564 9 H 2.127299 2.479547 3.480647 4.289225 4.090030 10 H 2.134154 3.097505 2.799141 3.858668 2.809941 11 C 3.608452 4.263506 3.869094 4.617639 3.829584 12 H 4.274381 4.966812 4.687915 5.536287 4.543993 13 H 3.144813 3.566768 3.685521 4.322286 4.018759 14 C 3.869199 4.617859 3.608543 4.263602 3.266385 15 H 3.685810 4.322791 3.144916 3.566916 2.928496 16 H 4.688001 5.536492 4.274612 4.967131 3.612425 6 7 8 9 10 6 H 0.000000 7 H 1.804393 0.000000 8 C 4.090030 2.809940 0.000000 9 H 5.169086 3.847776 1.080038 0.000000 10 H 3.847776 2.234350 1.081255 1.804393 0.000000 11 C 4.538872 3.519324 3.266331 3.706660 3.068987 12 H 5.286667 4.012395 3.612188 3.860083 3.233909 13 H 4.826412 3.901373 2.928676 3.208027 3.098293 14 C 3.706696 3.069021 3.829528 4.538841 3.519083 15 H 3.207702 3.098051 4.018875 4.826627 3.901207 16 H 3.860424 3.234001 4.543791 5.286417 4.011971 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082277 1.804954 0.000000 14 C 1.327460 2.125761 2.123930 0.000000 15 H 2.123930 3.099612 2.515898 1.082277 0.000000 16 H 2.125760 2.523844 3.099612 1.080997 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405769 2.1669766 1.6077584 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1370072508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.718448769976E-01 A.U. after 9 cycles NFock= 8 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 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 0.000290802 0.000000208 0.000057144 2 1 0.000040071 -0.000000024 0.000016177 3 6 0.000290612 -0.000000134 0.000057003 4 1 0.000040010 0.000000033 0.000016129 5 6 0.000091415 0.000000314 -0.000086856 6 1 0.000008722 -0.000000007 -0.000006404 7 1 -0.000007866 -0.000000074 -0.000018601 8 6 0.000091320 -0.000000277 -0.000086943 9 1 0.000008738 0.000000011 -0.000006393 10 1 -0.000007922 0.000000074 -0.000018645 11 6 -0.000361828 0.000000464 0.000033320 12 1 -0.000098763 -0.000000522 -0.000063323 13 1 0.000037664 -0.000000916 0.000068713 14 6 -0.000361865 -0.000000571 0.000033297 15 1 0.000037658 0.000000938 0.000068708 16 1 -0.000098769 0.000000481 -0.000063327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361865 RMS 0.000103683 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 = 0.0007205515 Magnitude of analytic gradient = 0.0007183393 Magnitude of difference = 0.0000063953 Angle between gradients (degrees)= 0.4779 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.766060525 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 9.40550 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459100 0.734349 -0.234012 2 1 0 2.050588 1.185214 -1.036937 3 6 0 1.459288 -0.733905 -0.234127 4 1 0 2.050805 -1.184494 -1.037185 5 6 0 0.814904 -1.505208 0.645294 6 1 0 0.841735 -2.584478 0.614130 7 1 0 0.213118 -1.117281 1.455635 8 6 0 0.814422 1.505350 0.645459 9 1 0 0.840978 2.584631 0.614464 10 1 0 0.212643 1.117141 1.455670 11 6 0 -2.170653 0.663445 -0.426629 12 1 0 -2.815020 1.261776 0.203685 13 1 0 -1.519194 1.257431 -1.056115 14 6 0 -2.170587 -0.663999 -0.426376 15 1 0 -1.519069 -1.258160 -1.055636 16 1 0 -2.814895 -1.262153 0.204167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094453 0.000000 3 C 1.468254 2.162674 0.000000 4 H 2.162674 2.369708 1.094452 0.000000 5 C 2.490740 3.405171 1.335485 2.112119 0.000000 6 H 3.480675 4.289281 2.127330 2.479647 1.080053 7 H 2.799270 3.858846 2.134293 3.097703 1.081335 8 C 1.335485 2.112120 2.490740 3.405171 3.010558 9 H 2.127330 2.479648 3.480675 4.289281 4.090039 10 H 2.134294 3.097703 2.799269 3.858846 2.810008 11 C 3.635552 4.296928 3.894369 4.648480 3.842607 12 H 4.328725 5.021868 4.737524 5.585719 4.585583 13 H 3.133640 3.570564 3.675926 4.325303 3.996871 14 C 3.894484 4.648730 3.635634 4.296993 3.281656 15 H 3.676228 4.325839 3.133741 3.570682 2.898556 16 H 4.737622 5.585953 4.328947 5.022154 3.664575 6 7 8 9 10 6 H 0.000000 7 H 1.804427 0.000000 8 C 4.090039 2.810008 0.000000 9 H 5.169109 3.847847 1.080053 0.000000 10 H 3.847848 2.234423 1.081335 1.804427 0.000000 11 C 4.550458 3.520833 3.281592 3.720853 3.070666 12 H 5.322969 4.049310 3.664334 3.909604 3.279502 13 H 4.808739 3.866400 2.898720 3.181620 3.054179 14 C 3.720883 3.070745 3.842549 4.550436 3.520560 15 H 3.181295 3.053981 3.996985 4.808960 3.866205 16 H 3.909931 3.279638 4.585385 5.322734 4.048863 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083268 1.807286 0.000000 14 C 1.327445 2.126237 2.124330 0.000000 15 H 2.124330 3.100880 2.515590 1.083268 0.000000 16 H 2.126237 2.523929 3.100880 1.081899 1.807286 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526441 2.1420354 1.5921246 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9965516251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717726639209E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 0.000258934 0.000025553 0.000077014 2 1 0.000024073 -0.000004969 0.000034994 3 6 0.000258749 -0.000025358 0.000076751 4 1 0.000024085 0.000004917 0.000034809 5 6 0.000098766 0.000029369 -0.000109647 6 1 0.000007791 0.000001875 -0.000006428 7 1 0.000007089 -0.000004092 -0.000036936 8 6 0.000098678 -0.000029436 -0.000109827 9 1 0.000007801 -0.000001885 -0.000006403 10 1 0.000007115 0.000004142 -0.000037124 11 6 -0.000339398 0.000303222 0.000040284 12 1 0.000226827 -0.000206885 -0.000379782 13 1 -0.000283951 -0.000202110 0.000380948 14 6 -0.000339422 -0.000303316 0.000040385 15 1 -0.000283955 0.000202190 0.000380844 16 1 0.000226817 0.000206784 -0.000379884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380948 RMS 0.000184103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511965118 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 1.458599 0.734350 -0.234198 2 1 0 2.049648 1.185217 -1.037392 3 6 0 1.458787 -0.733906 -0.234313 4 1 0 2.049867 -1.184496 -1.037639 5 6 0 0.814863 -1.505206 0.645393 6 1 0 0.841661 -2.584477 0.614210 7 1 0 0.213546 -1.117280 1.456030 8 6 0 0.814381 1.505348 0.645558 9 1 0 0.840903 2.584630 0.614544 10 1 0 0.213073 1.117140 1.456066 11 6 0 -2.170145 0.663446 -0.426554 12 1 0 -2.815434 1.261763 0.201287 13 1 0 -1.517779 1.257409 -1.053600 14 6 0 -2.170079 -0.664000 -0.426300 15 1 0 -1.517655 -1.258137 -1.053121 16 1 0 -2.815309 -1.262141 0.201769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094413 0.000000 3 C 1.468256 2.162657 0.000000 4 H 2.162657 2.369713 1.094413 0.000000 5 C 2.490721 3.405119 1.335449 2.112034 0.000000 6 H 3.480664 4.289244 2.127311 2.479579 1.080054 7 H 2.799207 3.858745 2.134211 3.097576 1.081296 8 C 1.335449 2.112034 2.490720 3.405119 3.010554 9 H 2.127311 2.479580 3.480664 4.289245 4.090036 10 H 2.134211 3.097576 2.799207 3.858744 2.809990 11 C 3.634530 4.295581 3.893417 4.647237 3.842186 12 H 4.328414 5.020878 4.737236 5.584826 4.586110 13 H 3.131108 3.568194 3.673760 4.323338 3.994977 14 C 3.893531 4.647486 3.634613 4.295648 3.281163 15 H 3.674061 4.323872 3.131209 3.568315 2.895969 16 H 4.737334 5.585059 4.328637 5.021165 3.665247 6 7 8 9 10 6 H 0.000000 7 H 1.804399 0.000000 8 C 4.090036 2.809990 0.000000 9 H 5.169108 3.847833 1.080054 0.000000 10 H 3.847833 2.234420 1.081296 1.804400 0.000000 11 C 4.550074 3.520950 3.281100 3.720382 3.070802 12 H 5.323384 4.050796 3.665006 3.910187 3.281348 13 H 4.807145 3.864567 2.896133 3.179246 3.051877 14 C 3.720413 3.070879 3.842128 4.550051 3.520678 15 H 3.178922 3.051678 3.995091 4.807365 3.864373 16 H 3.910513 3.281482 4.585913 5.323149 4.050351 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082386 1.805179 0.000000 14 C 1.327446 2.125773 2.123867 0.000000 15 H 2.123867 3.099623 2.515545 1.082386 0.000000 16 H 2.125773 2.523904 3.099623 1.081002 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527980 2.1429967 1.5926346 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0101167519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717707067524E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000276118 0.000000249 0.000054923 2 1 0.000037972 -0.000000031 0.000015607 3 6 0.000275872 -0.000000179 0.000054736 4 1 0.000037891 0.000000039 0.000015544 5 6 0.000086462 0.000000118 -0.000084963 6 1 0.000008167 -0.000000025 -0.000006370 7 1 -0.000007295 -0.000000124 -0.000017956 8 6 0.000086326 -0.000000083 -0.000085086 9 1 0.000008188 0.000000029 -0.000006357 10 1 -0.000007369 0.000000125 -0.000018016 11 6 -0.000343135 0.000000701 0.000033698 12 1 -0.000092330 -0.000000699 -0.000065770 13 1 0.000034324 -0.000001067 0.000071063 14 6 -0.000343173 -0.000000801 0.000033663 15 1 0.000034318 0.000001090 0.000071057 16 1 -0.000092336 0.000000659 -0.000065775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343173 RMS 0.000098744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006870188 Magnitude of analytic gradient = 0.0006841182 Magnitude of difference = 0.0000079531 Angle between gradients (degrees)= 0.6189 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822287786 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.66673 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470693 0.734355 -0.231696 2 1 0 2.069524 1.185212 -1.029184 3 6 0 1.470868 -0.733909 -0.231820 4 1 0 2.069692 -1.184487 -1.029469 5 6 0 0.818603 -1.505210 0.641756 6 1 0 0.845873 -2.584496 0.610955 7 1 0 0.209602 -1.117336 1.446764 8 6 0 0.818114 1.505353 0.641915 9 1 0 0.845127 2.584651 0.611297 10 1 0 0.209083 1.117197 1.446764 11 6 0 -2.185124 0.663436 -0.425251 12 1 0 -2.860161 1.261796 0.172097 13 1 0 -1.503178 1.257263 -1.021943 14 6 0 -2.185059 -0.663994 -0.424999 15 1 0 -1.503057 -1.257980 -1.021467 16 1 0 -2.860039 -1.262193 0.172576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094466 0.000000 3 C 1.468264 2.162683 0.000000 4 H 2.162683 2.369699 1.094466 0.000000 5 C 2.490742 3.405174 1.335475 2.112127 0.000000 6 H 3.480695 4.289298 2.127337 2.479667 1.080070 7 H 2.799346 3.858931 2.134351 3.097769 1.081372 8 C 1.335475 2.112128 2.490741 3.405174 3.010563 9 H 2.127337 2.479668 3.480695 4.289298 4.090060 10 H 2.134352 3.097770 2.799346 3.858931 2.810084 11 C 3.661624 4.328858 3.918707 4.677966 3.855374 12 H 4.381500 5.074518 4.785792 5.633074 4.627117 13 H 3.121191 3.573436 3.665244 4.327540 3.973641 14 C 3.918836 4.678256 3.661695 4.328881 3.296604 15 H 3.665560 4.328115 3.121286 3.573514 2.866625 16 H 4.785904 5.633347 4.381709 5.074761 3.716395 6 7 8 9 10 6 H 0.000000 7 H 1.804432 0.000000 8 C 4.090061 2.810083 0.000000 9 H 5.169147 3.847935 1.080070 0.000000 10 H 3.847936 2.234534 1.081372 1.804433 0.000000 11 C 4.561768 3.522826 3.296529 3.734691 3.072876 12 H 5.359221 4.087602 3.716148 3.958788 3.326552 13 H 4.789938 3.829732 2.866770 3.153406 3.007653 14 C 3.734713 3.073014 3.855311 4.561758 3.522508 15 H 3.153081 3.007515 3.973750 4.790167 3.829499 16 H 3.959096 3.326745 4.626921 5.359005 4.087122 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083384 1.807527 0.000000 14 C 1.327431 2.126253 2.124272 0.000000 15 H 2.124272 3.100903 2.515243 1.083384 0.000000 16 H 2.126253 2.523988 3.100903 1.081912 1.807528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650716 2.1183593 1.5771305 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8714178293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717016757760E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244204 0.000024641 0.000073782 2 1 0.000021991 -0.000004721 0.000033117 3 6 0.000243966 -0.000024404 0.000073431 4 1 0.000022013 0.000004651 0.000032869 5 6 0.000099143 0.000028119 -0.000102682 6 1 0.000007719 0.000001759 -0.000006095 7 1 0.000007873 -0.000003791 -0.000034259 8 6 0.000099024 -0.000028227 -0.000102925 9 1 0.000007731 -0.000001772 -0.000006062 10 1 0.000007912 0.000003854 -0.000034507 11 6 -0.000326482 0.000305604 0.000037132 12 1 0.000252971 -0.000208958 -0.000366377 13 1 -0.000307264 -0.000203213 0.000365964 14 6 -0.000326503 -0.000305695 0.000037231 15 1 -0.000307264 0.000203284 0.000365862 16 1 0.000252964 0.000208868 -0.000366481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366481 RMS 0.000182877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553173651 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 1.470155 0.734356 -0.231905 2 1 0 2.068513 1.185214 -1.029693 3 6 0 1.470330 -0.733909 -0.232028 4 1 0 2.068684 -1.184490 -1.029977 5 6 0 0.818560 -1.505209 0.641867 6 1 0 0.845795 -2.584496 0.611042 7 1 0 0.210063 -1.117337 1.447208 8 6 0 0.818072 1.505352 0.642026 9 1 0 0.845048 2.584651 0.611384 10 1 0 0.209547 1.117198 1.447209 11 6 0 -2.184579 0.663437 -0.425166 12 1 0 -2.860522 1.261782 0.169528 13 1 0 -1.501750 1.257243 -1.019250 14 6 0 -2.184514 -0.663995 -0.424914 15 1 0 -1.501628 -1.257960 -1.018775 16 1 0 -2.860400 -1.262179 0.170006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094428 0.000000 3 C 1.468265 2.162667 0.000000 4 H 2.162667 2.369704 1.094428 0.000000 5 C 2.490723 3.405124 1.335440 2.112045 0.000000 6 H 3.480685 4.289262 2.127319 2.479601 1.080071 7 H 2.799288 3.858836 2.134273 3.097649 1.081335 8 C 1.335440 2.112045 2.490723 3.405125 3.010560 9 H 2.127319 2.479601 3.480685 4.289263 4.090059 10 H 2.134273 3.097649 2.799288 3.858835 2.810069 11 C 3.660527 4.327412 3.917683 4.676631 3.854923 12 H 4.381105 5.073399 4.785427 5.632063 4.627633 13 H 3.118580 3.571004 3.663013 4.325526 3.971686 14 C 3.917811 4.676919 3.660598 4.327437 3.296076 15 H 3.663329 4.326098 3.118675 3.571086 2.863937 16 H 4.785539 5.632335 4.381315 5.073644 3.717050 6 7 8 9 10 6 H 0.000000 7 H 1.804407 0.000000 8 C 4.090059 2.810069 0.000000 9 H 5.169148 3.847924 1.080071 0.000000 10 H 3.847925 2.234534 1.081336 1.804407 0.000000 11 C 4.561355 3.522960 3.296002 3.734185 3.073032 12 H 5.359624 4.089152 3.716804 3.959352 3.328468 13 H 4.788296 3.827839 2.864082 3.150942 3.005257 14 C 3.734207 3.073168 3.854860 4.561344 3.522644 15 H 3.150618 3.005117 3.971795 4.788524 3.827606 16 H 3.959661 3.328658 4.627438 5.359409 4.088674 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082496 1.805402 0.000000 14 C 1.327432 2.125785 2.123808 0.000000 15 H 2.123808 3.099637 2.515203 1.082496 0.000000 16 H 2.125785 2.523961 3.099637 1.081007 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652021 2.1193681 1.5776719 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8854524334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.716997030970E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261176 0.000000276 0.000052518 2 1 0.000035377 -0.000000033 0.000014629 3 6 0.000260858 -0.000000211 0.000052271 4 1 0.000035273 0.000000040 0.000014544 5 6 0.000087562 -0.000000020 -0.000078163 6 1 0.000008101 -0.000000037 -0.000005947 7 1 -0.000005753 -0.000000162 -0.000016512 8 6 0.000087379 0.000000055 -0.000078327 9 1 0.000008126 0.000000040 -0.000005929 10 1 -0.000005849 0.000000163 -0.000016591 11 6 -0.000330227 0.000000954 0.000029359 12 1 -0.000084064 -0.000000886 -0.000065650 13 1 0.000028189 -0.000001189 0.000070069 14 6 -0.000330262 -0.000001049 0.000029322 15 1 0.000028184 0.000001212 0.000070063 16 1 -0.000084069 0.000000846 -0.000065656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330262 RMS 0.000094323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006568212 Magnitude of analytic gradient = 0.0006534902 Magnitude of difference = 0.0000090813 Angle between gradients (degrees)= 0.7388 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856201538 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 9.92790 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482269 0.734362 -0.229371 2 1 0 2.088030 1.185211 -1.021627 3 6 0 1.482426 -0.733913 -0.229508 4 1 0 2.088133 -1.184483 -1.021965 5 6 0 0.822686 -1.505217 0.638417 6 1 0 0.850331 -2.584520 0.607916 7 1 0 0.206942 -1.117409 1.438353 8 6 0 0.822187 1.505361 0.638567 9 1 0 0.849601 2.584676 0.608270 10 1 0 0.206363 1.117270 1.438305 11 6 0 -2.199955 0.663427 -0.424072 12 1 0 -2.903476 1.261810 0.139379 13 1 0 -1.489738 1.257109 -0.987108 14 6 0 -2.199892 -0.663990 -0.423821 15 1 0 -1.489618 -1.257816 -0.986635 16 1 0 -2.903355 -1.262226 0.139855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094478 0.000000 3 C 1.468275 2.162694 0.000000 4 H 2.162694 2.369694 1.094478 0.000000 5 C 2.490746 3.405179 1.335463 2.112130 0.000000 6 H 3.480715 4.289311 2.127339 2.479671 1.080088 7 H 2.799432 3.859023 2.134407 3.097829 1.081404 8 C 1.335463 2.112131 2.490746 3.405179 3.010578 9 H 2.127339 2.479672 3.480715 4.289311 4.090093 10 H 2.134408 3.097831 2.799432 3.859023 2.810180 11 C 3.688050 4.360751 3.943393 4.707435 3.868883 12 H 4.432711 5.125323 4.832714 5.678840 4.667949 13 H 3.111310 3.578657 3.656759 4.331714 3.952224 14 C 3.943539 4.707780 3.688104 4.360716 3.312399 15 H 3.657094 4.332341 3.111393 3.578677 2.837032 16 H 4.832845 5.679166 4.432903 5.125507 3.767093 6 7 8 9 10 6 H 0.000000 7 H 1.804437 0.000000 8 C 4.090093 2.810179 0.000000 9 H 5.169197 3.848049 1.080088 0.000000 10 H 3.848051 2.234679 1.081405 1.804438 0.000000 11 C 4.573665 3.526068 3.312310 3.749229 3.076489 12 H 5.394891 4.125859 3.766838 4.006921 3.373306 13 H 4.772645 3.794723 2.837154 3.127326 2.962928 14 C 3.749237 3.076708 3.868812 4.573669 3.525686 15 H 3.126996 2.962870 3.952324 4.772883 3.794433 16 H 4.007207 3.373576 4.667753 5.394697 4.125327 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083456 1.807664 0.000000 14 C 1.327417 2.126247 2.124201 0.000000 15 H 2.124201 3.100872 2.514925 1.083456 0.000000 16 H 2.126247 2.524036 3.100873 1.081887 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772919 2.0943968 1.5620051 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7428350922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.716346569162E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229139 0.000022443 0.000068930 2 1 0.000020114 -0.000004239 0.000029946 3 6 0.000228836 -0.000022151 0.000068466 4 1 0.000020148 0.000004148 0.000029621 5 6 0.000102645 0.000025470 -0.000090449 6 1 0.000007970 0.000001572 -0.000005432 7 1 0.000008637 -0.000003299 -0.000030080 8 6 0.000102492 -0.000025628 -0.000090762 9 1 0.000007985 -0.000001589 -0.000005389 10 1 0.000008693 0.000003379 -0.000030400 11 6 -0.000316547 0.000294857 0.000029870 12 1 0.000264443 -0.000201966 -0.000337246 13 1 -0.000316221 -0.000195519 0.000335190 14 6 -0.000316548 -0.000294946 0.000029971 15 1 -0.000316223 0.000195587 0.000335105 16 1 0.000264437 0.000201882 -0.000337341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337341 RMS 0.000175895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580102874 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 1.481726 0.734363 -0.229588 2 1 0 2.087019 1.185213 -1.022155 3 6 0 1.481885 -0.733913 -0.229725 4 1 0 2.087126 -1.184485 -1.022491 5 6 0 0.822635 -1.505216 0.638525 6 1 0 0.850245 -2.584521 0.607998 7 1 0 0.207393 -1.117411 1.438806 8 6 0 0.822137 1.505361 0.638675 9 1 0 0.849514 2.584678 0.608350 10 1 0 0.206818 1.117273 1.438760 11 6 0 -2.199399 0.663428 -0.423975 12 1 0 -2.903795 1.261795 0.136713 13 1 0 -1.488333 1.257094 -0.984303 14 6 0 -2.199336 -0.663990 -0.423725 15 1 0 -1.488213 -1.257800 -0.983830 16 1 0 -2.903675 -1.262213 0.137189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094444 0.000000 3 C 1.468276 2.162679 0.000000 4 H 2.162679 2.369698 1.094444 0.000000 5 C 2.490730 3.405134 1.335432 2.112056 0.000000 6 H 3.480705 4.289278 2.127322 2.479610 1.080090 7 H 2.799380 3.858938 2.134337 3.097721 1.081371 8 C 1.335432 2.112056 2.490730 3.405134 3.010577 9 H 2.127322 2.479611 3.480705 4.289279 4.090094 10 H 2.134338 3.097721 2.799380 3.858938 2.810170 11 C 3.686937 4.359296 3.942353 4.706092 3.868413 12 H 4.432286 5.124165 4.832321 5.677793 4.668453 13 H 3.108712 3.576275 3.654544 4.329742 3.950254 14 C 3.942499 4.706433 3.686992 4.359265 3.311849 15 H 3.654878 4.330366 3.108796 3.576300 2.834303 16 H 4.832451 5.678116 4.432478 5.124353 3.767728 6 7 8 9 10 6 H 0.000000 7 H 1.804415 0.000000 8 C 4.090094 2.810169 0.000000 9 H 5.169199 3.848043 1.080090 0.000000 10 H 3.848044 2.234684 1.081372 1.804415 0.000000 11 C 4.573234 3.526187 3.311761 3.748702 3.076628 12 H 5.395283 4.127416 3.767474 4.007467 3.375223 13 H 4.770993 3.792785 2.834425 3.124828 2.960460 14 C 3.748711 3.076842 3.868343 4.573238 3.525808 15 H 3.124499 2.960398 3.950354 4.771230 3.792498 16 H 4.007752 3.375488 4.668257 5.395089 4.126888 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082600 1.805612 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.123756 3.099653 2.514894 1.082600 0.000000 16 H 2.125794 2.524008 3.099653 1.081013 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774121 2.0954058 1.5625495 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7567603815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.716328361873E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-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 0.000244956 0.000000278 0.000049554 2 1 0.000032298 -0.000000029 0.000013250 3 6 0.000244547 -0.000000216 0.000049229 4 1 0.000032163 0.000000035 0.000013139 5 6 0.000092605 -0.000000092 -0.000067292 6 1 0.000008357 -0.000000041 -0.000005190 7 1 -0.000003526 -0.000000179 -0.000014389 8 6 0.000092368 0.000000126 -0.000067498 9 1 0.000008390 0.000000045 -0.000005165 10 1 -0.000003650 0.000000181 -0.000014491 11 6 -0.000320068 0.000001134 0.000021441 12 1 -0.000074618 -0.000001012 -0.000062773 13 1 0.000020443 -0.000001228 0.000065772 14 6 -0.000320086 -0.000001224 0.000021420 15 1 0.000020442 0.000001249 0.000065769 16 1 -0.000074621 0.000000976 -0.000062776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320086 RMS 0.000089939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000283 Magnitude of corrector gradient = 0.0006263839 Magnitude of analytic gradient = 0.0006231126 Magnitude of difference = 0.0000093284 Angle between gradients (degrees)= 0.8012 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.873029442 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 10.18898 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493885 0.734369 -0.227037 2 1 0 2.106016 1.185213 -1.014402 3 6 0 1.494020 -0.733917 -0.227193 4 1 0 2.106027 -1.184481 -1.014813 5 6 0 0.827383 -1.505225 0.635424 6 1 0 0.855335 -2.584546 0.605159 7 1 0 0.205520 -1.117492 1.430684 8 6 0 0.826871 1.505371 0.635563 9 1 0 0.854626 2.584704 0.605529 10 1 0 0.204858 1.117354 1.430568 11 6 0 -2.215433 0.663418 -0.423239 12 1 0 -2.944742 1.261815 0.106273 13 1 0 -1.479653 1.256980 -0.952626 14 6 0 -2.215369 -0.663985 -0.422988 15 1 0 -1.479533 -1.257675 -0.952152 16 1 0 -2.944622 -1.262251 0.106749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094489 0.000000 3 C 1.468287 2.162706 0.000000 4 H 2.162706 2.369695 1.094489 0.000000 5 C 2.490752 3.405185 1.335450 2.112129 0.000000 6 H 3.480732 4.289319 2.127335 2.479661 1.080107 7 H 2.799520 3.859116 2.134460 3.097882 1.081429 8 C 1.335451 2.112130 2.490752 3.405185 3.010595 9 H 2.127335 2.479662 3.480732 4.289320 4.090128 10 H 2.134461 3.097884 2.799521 3.859116 2.810286 11 C 3.715181 4.392796 3.968755 4.737057 3.883621 12 H 4.482266 5.174160 4.878192 5.722890 4.708019 13 H 3.105081 3.586919 3.651390 4.338398 3.933712 14 C 3.968925 4.737475 3.715211 4.392680 3.329604 15 H 3.651747 4.339094 3.105142 3.586854 2.811324 16 H 4.878345 5.723286 4.482432 5.174263 3.816616 6 7 8 9 10 6 H 0.000000 7 H 1.804439 0.000000 8 C 4.090129 2.810285 0.000000 9 H 5.169249 3.848177 1.080107 0.000000 10 H 3.848179 2.234846 1.081430 1.804440 0.000000 11 C 4.586555 3.531244 3.329498 3.764965 3.082282 12 H 5.429914 4.164050 3.816351 4.053947 3.419738 13 H 4.757749 3.762723 2.811422 3.104763 2.921761 14 C 3.764952 3.082608 3.883537 4.586578 3.530770 15 H 3.104418 2.921808 3.933798 4.757998 3.762352 16 H 4.054201 3.420110 4.707816 5.429745 4.163441 11 12 13 14 15 11 C 0.000000 12 H 1.081829 0.000000 13 H 1.083484 1.807700 0.000000 14 C 1.327404 2.126219 2.124123 0.000000 15 H 2.124123 3.100796 2.514655 1.083484 0.000000 16 H 2.126219 2.524066 3.100796 1.081829 1.807700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889416 2.0696732 1.5465323 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6058750116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715724546979E-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=1.24D-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 0.000212932 0.000019308 0.000062521 2 1 0.000018366 -0.000003603 0.000025859 3 6 0.000212539 -0.000018951 0.000061916 4 1 0.000018411 0.000003485 0.000025441 5 6 0.000106817 0.000021834 -0.000074798 6 1 0.000008330 0.000001347 -0.000004546 7 1 0.000009185 -0.000002698 -0.000025011 8 6 0.000106626 -0.000022052 -0.000075187 9 1 0.000008349 -0.000001368 -0.000004488 10 1 0.000009258 0.000002794 -0.000025418 11 6 -0.000306181 0.000272865 0.000020142 12 1 0.000260543 -0.000187092 -0.000297082 13 1 -0.000309777 -0.000180436 0.000293796 14 6 -0.000306126 -0.000272952 0.000020256 15 1 -0.000309795 0.000180521 0.000293747 16 1 0.000260525 0.000186997 -0.000297150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309795 RMS 0.000163735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587986420 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 1.493370 0.734370 -0.227252 2 1 0 2.105065 1.185215 -1.014914 3 6 0 1.493505 -0.733918 -0.227408 4 1 0 2.105081 -1.184483 -1.015323 5 6 0 0.827323 -1.505226 0.635518 6 1 0 0.855240 -2.584548 0.605223 7 1 0 0.205927 -1.117496 1.431109 8 6 0 0.826811 1.505372 0.635657 9 1 0 0.854530 2.584706 0.605593 10 1 0 0.205270 1.117358 1.430997 11 6 0 -2.214892 0.663419 -0.423130 12 1 0 -2.945040 1.261801 0.103582 13 1 0 -1.478301 1.256969 -0.949776 14 6 0 -2.214829 -0.663985 -0.422879 15 1 0 -1.478182 -1.257664 -0.949303 16 1 0 -2.944920 -1.262238 0.104059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094461 0.000000 3 C 1.468288 2.162693 0.000000 4 H 2.162693 2.369698 1.094461 0.000000 5 C 2.490739 3.405146 1.335424 2.112065 0.000000 6 H 3.480724 4.289291 2.127320 2.479608 1.080108 7 H 2.799478 3.859045 2.134401 3.097790 1.081402 8 C 1.335424 2.112065 2.490739 3.405147 3.010597 9 H 2.127320 2.479608 3.480724 4.289292 4.090131 10 H 2.134401 3.097790 2.799478 3.859045 2.810281 11 C 3.714109 4.391413 3.967754 4.735779 3.883147 12 H 4.481865 5.173052 4.877821 5.721886 4.708515 13 H 3.102576 3.584677 3.649258 4.336544 3.931766 14 C 3.967922 4.736194 3.714141 4.391301 3.329050 15 H 3.649613 4.337236 3.102639 3.584618 2.808611 16 H 4.877973 5.722279 4.482032 5.173159 3.817238 6 7 8 9 10 6 H 0.000000 7 H 1.804421 0.000000 8 C 4.090132 2.810281 0.000000 9 H 5.169254 3.848176 1.080108 0.000000 10 H 3.848178 2.234854 1.081403 1.804422 0.000000 11 C 4.586122 3.531321 3.328945 3.764434 3.082374 12 H 5.430302 4.165571 3.816974 4.054482 3.421600 13 H 4.756122 3.760762 2.808709 3.102283 2.919244 14 C 3.764423 3.082695 3.883064 4.586143 3.530852 15 H 3.101940 2.919286 3.931851 4.756369 3.760394 16 H 4.054736 3.421966 4.708314 5.430132 4.164966 11 12 13 14 15 11 C 0.000000 12 H 1.081020 0.000000 13 H 1.082693 1.805799 0.000000 14 C 1.327404 2.125800 2.123714 0.000000 15 H 2.123713 3.099668 2.514633 1.082693 0.000000 16 H 2.125800 2.524040 3.099669 1.081019 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890644 2.0706371 1.5470527 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6191581632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715709043768E-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 0.000226843 0.000000255 0.000045791 2 1 0.000028850 -0.000000020 0.000011569 3 6 0.000226320 -0.000000197 0.000045363 4 1 0.000028679 0.000000025 0.000011426 5 6 0.000098866 -0.000000087 -0.000054005 6 1 0.000008723 -0.000000038 -0.000004220 7 1 -0.000001019 -0.000000175 -0.000011853 8 6 0.000098568 0.000000118 -0.000054255 9 1 0.000008765 0.000000041 -0.000004187 10 1 -0.000001174 0.000000177 -0.000011983 11 6 -0.000309378 0.000001223 0.000011794 12 1 -0.000064893 -0.000001062 -0.000057748 13 1 0.000012547 -0.000001190 0.000059115 14 6 -0.000309359 -0.000001307 0.000011816 15 1 0.000012551 0.000001209 0.000059120 16 1 -0.000064889 0.000001029 -0.000057744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309378 RMS 0.000085230 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 = 0.0005932775 Magnitude of analytic gradient = 0.0005904896 Magnitude of difference = 0.0000087797 Angle between gradients (degrees)= 0.8059 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.869013782 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.45001 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505532 0.734377 -0.224718 2 1 0 2.123347 1.185220 -1.007646 3 6 0 1.505633 -0.733922 -0.224901 4 1 0 2.123231 -1.184483 -1.008161 5 6 0 0.832825 -1.505230 0.632890 6 1 0 0.861011 -2.584569 0.602793 7 1 0 0.205582 -1.117577 1.423977 8 6 0 0.832295 1.505378 0.633013 9 1 0 0.860332 2.584728 0.603188 10 1 0 0.204805 1.117440 1.423767 11 6 0 -2.231675 0.663410 -0.422842 12 1 0 -2.983932 1.261812 0.073365 13 1 0 -1.473172 1.256878 -0.919234 14 6 0 -2.231609 -0.663981 -0.422588 15 1 0 -1.473046 -1.257562 -0.918754 16 1 0 -2.983807 -1.262267 0.073847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094500 0.000000 3 C 1.468299 2.162721 0.000000 4 H 2.162721 2.369703 1.094499 0.000000 5 C 2.490756 3.405190 1.335437 2.112125 0.000000 6 H 3.480745 4.289325 2.127325 2.479639 1.080126 7 H 2.799607 3.859207 2.134508 3.097927 1.081448 8 C 1.335437 2.112126 2.490756 3.405190 3.010608 9 H 2.127325 2.479640 3.480745 4.289326 4.090159 10 H 2.134510 3.097929 2.799607 3.859207 2.810390 11 C 3.743128 4.424986 3.994896 4.766814 3.899838 12 H 4.530157 5.220991 4.922206 5.765169 4.747339 13 H 3.102907 3.598319 3.649474 4.347673 3.918667 14 C 3.995095 4.767335 3.743121 4.424754 3.348506 15 H 3.649854 4.348463 3.102928 3.598130 2.790337 16 H 4.922386 5.765660 4.530284 5.220979 3.865002 6 7 8 9 10 6 H 0.000000 7 H 1.804438 0.000000 8 C 4.090159 2.810389 0.000000 9 H 5.169297 3.848305 1.080126 0.000000 10 H 3.848308 2.235017 1.081449 1.804440 0.000000 11 C 4.600652 3.538767 3.348381 3.782157 3.090719 12 H 5.464295 4.202218 3.864727 4.099901 3.465902 13 H 4.745702 3.734553 2.790412 3.086454 2.885257 14 C 3.782111 3.091189 3.899734 4.600699 3.538164 15 H 3.086077 2.885442 3.918727 4.745962 3.734063 16 H 4.100108 3.466408 4.747121 5.464154 4.201492 11 12 13 14 15 11 C 0.000000 12 H 1.081756 0.000000 13 H 1.083484 1.807671 0.000000 14 C 1.327391 2.126179 2.124049 0.000000 15 H 2.124049 3.100697 2.514440 1.083484 0.000000 16 H 2.126179 2.524079 3.100697 1.081755 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997360 2.0440304 1.5306534 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4580482483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715155704982E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 0.000195324 0.000015626 0.000054857 2 1 0.000016732 -0.000002891 0.000021310 3 6 0.000194811 -0.000015197 0.000054075 4 1 0.000016783 0.000002745 0.000020782 5 6 0.000109350 0.000017626 -0.000057989 6 1 0.000008592 0.000001101 -0.000003581 7 1 0.000009341 -0.000002063 -0.000019671 8 6 0.000109107 -0.000017915 -0.000058463 9 1 0.000008618 -0.000001127 -0.000003504 10 1 0.000009425 0.000002178 -0.000020178 11 6 -0.000292630 0.000245541 0.000010052 12 1 0.000246459 -0.000168367 -0.000253931 13 1 -0.000292894 -0.000162009 0.000249996 14 6 -0.000292475 -0.000245622 0.000010195 15 1 -0.000292951 0.000162141 0.000250002 16 1 0.000246409 0.000168232 -0.000253952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292951 RMS 0.000148929 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573578660 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 1.505066 0.734377 -0.224920 2 1 0 2.122498 1.185220 -1.008116 3 6 0 1.505169 -0.733922 -0.225102 4 1 0 2.122389 -1.184484 -1.008628 5 6 0 0.832757 -1.505233 0.632964 6 1 0 0.860911 -2.584572 0.602837 7 1 0 0.205927 -1.117583 1.424353 8 6 0 0.832228 1.505380 0.633088 9 1 0 0.860231 2.584731 0.603231 10 1 0 0.205156 1.117446 1.424147 11 6 0 -2.231174 0.663411 -0.422726 12 1 0 -2.984208 1.261799 0.070723 13 1 0 -1.471919 1.256872 -0.916418 14 6 0 -2.231108 -0.663981 -0.422472 15 1 0 -1.471793 -1.257555 -0.915937 16 1 0 -2.984082 -1.262256 0.071205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094477 0.000000 3 C 1.468300 2.162710 0.000000 4 H 2.162710 2.369705 1.094477 0.000000 5 C 2.490746 3.405160 1.335416 2.112073 0.000000 6 H 3.480739 4.289302 2.127312 2.479595 1.080127 7 H 2.799575 3.859152 2.134462 3.097854 1.081427 8 C 1.335415 2.112073 2.490746 3.405161 3.010613 9 H 2.127312 2.479595 3.480739 4.289303 4.090164 10 H 2.134462 3.097854 2.799575 3.859152 2.810391 11 C 3.742145 4.423735 3.993977 4.765659 3.899380 12 H 4.529807 5.219981 4.921882 5.764254 4.747820 13 H 3.100581 3.596300 3.647496 4.346006 3.916802 14 C 3.994174 4.766174 3.742140 4.423509 3.347972 15 H 3.647875 4.346790 3.100604 3.596119 2.787722 16 H 4.922061 5.764741 4.529935 5.219974 3.865602 6 7 8 9 10 6 H 0.000000 7 H 1.804425 0.000000 8 C 4.090165 2.810390 0.000000 9 H 5.169304 3.848310 1.080127 0.000000 10 H 3.848312 2.235029 1.081428 1.804426 0.000000 11 C 4.600235 3.538799 3.347848 3.781646 3.090759 12 H 5.464673 4.203657 3.865329 4.100417 3.467656 13 H 4.744146 3.732614 2.787798 3.084066 2.882752 14 C 3.781601 3.091222 3.899277 4.600280 3.538201 15 H 3.083692 2.882931 3.916861 4.744404 3.732128 16 H 4.100625 3.468154 4.747604 5.464532 4.202936 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082773 1.805959 0.000000 14 C 1.327392 2.125801 2.123682 0.000000 15 H 2.123682 3.099684 2.514427 1.082772 0.000000 16 H 2.125801 2.524055 3.099684 1.081027 1.805960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998662 2.0449101 1.5311271 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4702673336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715143152444E-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 0.000206814 0.000000218 0.000041225 2 1 0.000025234 -0.000000008 0.000009748 3 6 0.000206137 -0.000000164 0.000040661 4 1 0.000025014 0.000000014 0.000009563 5 6 0.000103726 -0.000000032 -0.000040309 6 1 0.000008992 -0.000000030 -0.000003193 7 1 0.000001356 -0.000000155 -0.000009232 8 6 0.000103350 0.000000055 -0.000040610 9 1 0.000009046 0.000000033 -0.000003147 10 1 0.000001158 0.000000155 -0.000009397 11 6 -0.000295510 0.000001201 0.000002427 12 1 -0.000055749 -0.000001022 -0.000051666 13 1 0.000005794 -0.000001081 0.000051517 14 6 -0.000295432 -0.000001274 0.000002528 15 1 0.000005808 0.000001099 0.000051535 16 1 -0.000055737 0.000000991 -0.000051650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295510 RMS 0.000079934 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 = 0.0005558957 Magnitude of analytic gradient = 0.0005538006 Magnitude of difference = 0.0000076847 Angle between gradients (degrees)= 0.7635 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854710801 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.71102 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517147 0.734385 -0.222448 2 1 0 2.139903 1.185230 -1.001463 3 6 0 1.517202 -0.733927 -0.222670 4 1 0 2.139606 -1.184490 -1.002129 5 6 0 0.839031 -1.505231 0.630870 6 1 0 0.867379 -2.584587 0.600878 7 1 0 0.207208 -1.117659 1.418359 8 6 0 0.838475 1.505380 0.630973 9 1 0 0.866744 2.584747 0.601312 10 1 0 0.206269 1.117521 1.418017 11 6 0 -2.248643 0.663403 -0.422908 12 1 0 -3.021171 1.261801 0.040949 13 1 0 -1.470072 1.256802 -0.887253 14 6 0 -2.248570 -0.663978 -0.422645 15 1 0 -1.469932 -1.257475 -0.886753 16 1 0 -3.021033 -1.262276 0.041449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094510 0.000000 3 C 1.468311 2.162739 0.000000 4 H 2.162738 2.369720 1.094509 0.000000 5 C 2.490757 3.405196 1.335424 2.112120 0.000000 6 H 3.480752 4.289328 2.127309 2.479609 1.080144 7 H 2.799688 3.859294 2.134552 3.097966 1.081459 8 C 1.335424 2.112122 2.490757 3.405196 3.010612 9 H 2.127309 2.479610 3.480752 4.289329 4.090179 10 H 2.134554 3.097969 2.799689 3.859294 2.810484 11 C 3.771789 4.457170 4.021717 4.796554 3.917544 12 H 4.576448 5.265850 4.964801 5.805684 4.785984 13 H 3.104571 3.612490 3.650818 4.359228 3.907106 14 C 4.021955 4.797217 3.771726 4.456772 3.369107 15 H 3.651225 4.360146 3.104525 3.612118 2.774143 16 H 4.965014 5.806308 4.576514 5.265671 3.912357 6 7 8 9 10 6 H 0.000000 7 H 1.804434 0.000000 8 C 4.090180 2.810482 0.000000 9 H 5.169334 3.848423 1.080144 0.000000 10 H 3.848426 2.235180 1.081461 1.804436 0.000000 11 C 4.615969 3.548753 3.368959 3.800819 3.101906 12 H 5.498095 4.240462 3.912075 4.144886 3.511909 13 H 4.736504 3.710414 2.774201 3.072453 2.853732 14 C 3.800720 3.102574 3.917406 4.616046 3.547958 15 H 3.072018 2.854100 3.907122 4.736777 3.709746 16 H 4.145023 3.512596 4.785735 5.497985 4.239557 11 12 13 14 15 11 C 0.000000 12 H 1.081685 0.000000 13 H 1.083472 1.807621 0.000000 14 C 1.327381 2.126136 2.123985 0.000000 15 H 2.123985 3.100601 2.514276 1.083472 0.000000 16 H 2.126136 2.524077 3.100600 1.081685 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095163 2.0175887 1.5144418 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2993601649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714641271695E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 0.000176427 0.000011931 0.000046584 2 1 0.000015131 -0.000002205 0.000016842 3 6 0.000175743 -0.000011415 0.000045560 4 1 0.000015182 0.000002025 0.000016173 5 6 0.000108905 0.000013397 -0.000042128 6 1 0.000008624 0.000000855 -0.000002666 7 1 0.000009116 -0.000001473 -0.000014643 8 6 0.000108582 -0.000013778 -0.000042714 9 1 0.000008661 -0.000000887 -0.000002563 10 1 0.000009206 0.000001610 -0.000015279 11 6 -0.000274604 0.000218897 0.000001383 12 1 0.000229157 -0.000149989 -0.000214467 13 1 -0.000272381 -0.000144228 0.000210337 14 6 -0.000274290 -0.000218963 0.000001583 15 1 -0.000272505 0.000144448 0.000210417 16 1 0.000229046 0.000149774 -0.000214418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274604 RMS 0.000134084 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 = 0.000000513 at pt 128 Maximum DWI gradient std dev = 0.543963049 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 1.516736 0.734385 -0.222632 2 1 0 2.139164 1.185230 -1.001885 3 6 0 1.516793 -0.733927 -0.222853 4 1 0 2.138874 -1.184490 -1.002546 5 6 0 0.838960 -1.505235 0.630926 6 1 0 0.867279 -2.584591 0.600904 7 1 0 0.207492 -1.117667 1.418683 8 6 0 0.838404 1.505384 0.631031 9 1 0 0.866642 2.584751 0.601337 10 1 0 0.206560 1.117529 1.418345 11 6 0 -2.248190 0.663403 -0.422791 12 1 0 -3.021414 1.261790 0.038401 13 1 0 -1.468946 1.256799 -0.884525 14 6 0 -2.248117 -0.663978 -0.422528 15 1 0 -1.468806 -1.257470 -0.884024 16 1 0 -3.021275 -1.262267 0.038901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094492 0.000000 3 C 1.468312 2.162730 0.000000 4 H 2.162730 2.369721 1.094492 0.000000 5 C 2.490751 3.405173 1.335407 2.112081 0.000000 6 H 3.480748 4.289310 2.127299 2.479574 1.080145 7 H 2.799666 3.859254 2.134518 3.097911 1.081444 8 C 1.335407 2.112081 2.490751 3.405175 3.010618 9 H 2.127299 2.479575 3.480748 4.289312 4.090187 10 H 2.134518 3.097912 2.799666 3.859254 2.810489 11 C 3.770911 4.456066 4.020895 4.795535 3.917117 12 H 4.576144 5.264942 4.964520 5.804862 4.786438 13 H 3.102469 3.610727 3.649032 4.357773 3.905362 14 C 4.021131 4.796192 3.770850 4.455675 3.368608 15 H 3.649437 4.358684 3.102426 3.610364 2.771686 16 H 4.964732 5.805481 4.576212 5.264770 3.912919 6 7 8 9 10 6 H 0.000000 7 H 1.804425 0.000000 8 C 4.090188 2.810488 0.000000 9 H 5.169342 3.848432 1.080145 0.000000 10 H 3.848435 2.235196 1.081445 1.804426 0.000000 11 C 4.615579 3.548747 3.368462 3.800341 3.101904 12 H 5.498453 4.241794 3.912639 4.145371 3.513526 13 H 4.735053 3.708544 2.771745 3.070214 2.851302 14 C 3.800245 3.102564 3.916979 4.615654 3.547959 15 H 3.069781 2.851663 3.905377 4.735323 3.707880 16 H 4.145509 3.514205 4.786191 5.498343 4.240897 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082838 1.806093 0.000000 14 C 1.327381 2.125800 2.123660 0.000000 15 H 2.123660 3.099698 2.514269 1.082838 0.000000 16 H 2.125800 2.524056 3.099699 1.081036 1.806094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096499 2.0183702 1.5148616 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3103716711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714631218263E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000185365 0.000000181 0.000036080 2 1 0.000021651 0.000000002 0.000007950 3 6 0.000184479 -0.000000132 0.000035328 4 1 0.000021363 0.000000004 0.000007705 5 6 0.000105528 0.000000036 -0.000027828 6 1 0.000009024 -0.000000021 -0.000002246 7 1 0.000003316 -0.000000129 -0.000006791 8 6 0.000105041 -0.000000028 -0.000028194 9 1 0.000009095 0.000000022 -0.000002182 10 1 0.000003058 0.000000127 -0.000007005 11 6 -0.000277248 0.000001117 -0.000005209 12 1 -0.000047629 -0.000000932 -0.000045621 13 1 0.000000809 -0.000000944 0.000044277 14 6 -0.000277086 -0.000001171 -0.000004992 15 1 0.000000837 0.000000964 0.000044314 16 1 -0.000047604 0.000000903 -0.000045586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277248 RMS 0.000073928 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 = 0.0005136564 Magnitude of analytic gradient = 0.0005121910 Magnitude of difference = 0.0000065037 Angle between gradients (degrees)= 0.7078 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.848111519 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.97207 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528645 0.734392 -0.220263 2 1 0 2.155592 1.185246 -0.995918 3 6 0 1.528631 -0.733931 -0.220544 4 1 0 2.155027 -1.184500 -0.996808 5 6 0 0.845943 -1.505228 0.629373 6 1 0 0.874382 -2.584599 0.599424 7 1 0 0.210362 -1.117735 1.413881 8 6 0 0.845348 1.505377 0.629449 9 1 0 0.873811 2.584759 0.599918 10 1 0 0.209182 1.117594 1.413343 11 6 0 -2.266194 0.663397 -0.423410 12 1 0 -3.056700 1.261785 0.008978 13 1 0 -1.469825 1.256748 -0.856567 14 6 0 -2.266106 -0.663975 -0.423127 15 1 0 -1.469656 -1.257405 -0.856027 16 1 0 -3.056533 -1.262281 0.009515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094519 0.000000 3 C 1.468323 2.162759 0.000000 4 H 2.162758 2.369745 1.094518 0.000000 5 C 2.490755 3.405202 1.335411 2.112116 0.000000 6 H 3.480755 4.289330 2.127290 2.479575 1.080162 7 H 2.799763 3.859375 2.134593 3.098000 1.081465 8 C 1.335411 2.112118 2.490756 3.405203 3.010604 9 H 2.127290 2.479576 3.480755 4.289331 4.090188 10 H 2.134595 3.098004 2.799764 3.859376 2.810564 11 C 3.800936 4.489130 4.048997 4.826044 3.936582 12 H 4.621265 5.308829 5.006079 5.844486 4.824093 13 H 3.109431 3.628799 3.654869 4.372517 3.898629 14 C 4.049287 4.826917 3.800785 4.488483 3.391211 15 H 3.655306 4.373618 3.109274 3.628148 2.762214 16 H 5.006333 5.845301 4.621235 5.308399 3.958859 6 7 8 9 10 6 H 0.000000 7 H 1.804426 0.000000 8 C 4.090189 2.810561 0.000000 9 H 5.169359 3.848528 1.080162 0.000000 10 H 3.848531 2.235330 1.081467 1.804429 0.000000 11 C 4.632374 3.561095 3.391037 3.820793 3.115676 12 H 5.531429 4.278967 3.958573 4.189079 3.557951 13 H 4.729817 3.690004 2.762261 3.062285 2.826821 14 C 3.820612 3.116631 3.936388 4.632491 3.560009 15 H 3.061747 2.827445 3.898570 4.730099 3.689059 16 H 4.189107 3.558896 4.823788 5.531356 4.277784 11 12 13 14 15 11 C 0.000000 12 H 1.081632 0.000000 13 H 1.083464 1.807585 0.000000 14 C 1.327372 2.126101 2.123937 0.000000 15 H 2.123938 3.100526 2.514153 1.083464 0.000000 16 H 2.126100 2.524067 3.100524 1.081631 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182425 1.9906337 1.4980458 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1315943971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714180219289E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=2.14D-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 0.000156683 0.000008611 0.000038338 2 1 0.000013508 -0.000001610 0.000012826 3 6 0.000155741 -0.000007982 0.000036968 4 1 0.000013546 0.000001386 0.000011964 5 6 0.000105283 0.000009535 -0.000028425 6 1 0.000008389 0.000000626 -0.000001880 7 1 0.000008612 -0.000000969 -0.000010244 8 6 0.000104828 -0.000010043 -0.000029172 9 1 0.000008441 -0.000000665 -0.000001741 10 1 0.000008697 0.000001133 -0.000011054 11 6 -0.000252399 0.000197519 -0.000004997 12 1 0.000215107 -0.000135207 -0.000182472 13 1 -0.000254624 -0.000130052 0.000178372 14 6 -0.000251844 -0.000197556 -0.000004705 15 1 -0.000254861 0.000130419 0.000178553 16 1 0.000214891 0.000134856 -0.000182329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254861 RMS 0.000121192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580105451 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 1.528279 0.734392 -0.220432 2 1 0 2.154940 1.185245 -0.996301 3 6 0 1.528267 -0.733931 -0.220711 4 1 0 2.154385 -1.184499 -0.997184 5 6 0 0.845870 -1.505232 0.629418 6 1 0 0.874284 -2.584604 0.599439 7 1 0 0.210597 -1.117745 1.414164 8 6 0 0.845277 1.505381 0.629495 9 1 0 0.873711 2.584764 0.599931 10 1 0 0.209427 1.117604 1.413632 11 6 0 -2.265781 0.663398 -0.423295 12 1 0 -3.056896 1.261775 0.006522 13 1 0 -1.468823 1.256748 -0.853930 14 6 0 -2.265694 -0.663975 -0.423012 15 1 0 -1.468655 -1.257402 -0.853390 16 1 0 -3.056730 -1.262273 0.007059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094507 0.000000 3 C 1.468324 2.162752 0.000000 4 H 2.162753 2.369745 1.094507 0.000000 5 C 2.490752 3.405187 1.335399 2.112088 0.000000 6 H 3.480753 4.289316 2.127283 2.479548 1.080163 7 H 2.799750 3.859349 2.134569 3.097962 1.081455 8 C 1.335399 2.112088 2.490752 3.405188 3.010613 9 H 2.127283 2.479548 3.480753 4.289319 4.090197 10 H 2.134570 3.097963 2.799750 3.859349 2.810573 11 C 3.800143 4.488144 4.048256 4.825137 3.936182 12 H 4.620982 5.307989 5.005817 5.843726 4.824511 13 H 3.107539 3.627264 3.653262 4.371253 3.897006 14 C 4.048543 4.826000 3.799995 4.487507 3.390745 15 H 3.653696 4.372344 3.107386 3.626625 2.759920 16 H 5.006070 5.844534 4.620955 5.307568 3.959374 6 7 8 9 10 6 H 0.000000 7 H 1.804421 0.000000 8 C 4.090198 2.810571 0.000000 9 H 5.169369 3.848541 1.080162 0.000000 10 H 3.848544 2.235349 1.081456 1.804423 0.000000 11 C 4.632010 3.561063 3.390573 3.820347 3.115648 12 H 5.531760 4.280196 3.959090 4.189523 3.559440 13 H 4.728469 3.688213 2.759969 3.060197 2.824487 14 C 3.820168 3.116591 3.935989 4.632125 3.559987 15 H 3.059663 2.825100 3.896947 4.728748 3.687276 16 H 4.189552 3.560373 4.824209 5.531687 4.279024 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806205 0.000000 14 C 1.327372 2.125797 2.123645 0.000000 15 H 2.123644 3.099712 2.514150 1.082891 0.000000 16 H 2.125797 2.524049 3.099713 1.081046 1.806206 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183720 1.9913321 1.4984210 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1415657873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714171921426E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-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 0.000163254 0.000000147 0.000030676 2 1 0.000018246 0.000000009 0.000006284 3 6 0.000162064 -0.000000104 0.000029647 4 1 0.000017858 -0.000000003 0.000005952 5 6 0.000103919 0.000000080 -0.000017322 6 1 0.000008788 -0.000000013 -0.000001449 7 1 0.000004773 -0.000000107 -0.000004658 8 6 0.000103259 -0.000000099 -0.000017789 9 1 0.000008881 0.000000012 -0.000001359 10 1 0.000004424 0.000000102 -0.000004945 11 6 -0.000254910 0.000001045 -0.000010611 12 1 -0.000040546 -0.000000848 -0.000040251 13 1 -0.000002465 -0.000000829 0.000038084 14 6 -0.000254627 -0.000001066 -0.000010220 15 1 -0.000002418 0.000000854 0.000038150 16 1 -0.000040501 0.000000819 -0.000040189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254910 RMS 0.000067278 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 = 0.0004671480 Magnitude of analytic gradient = 0.0004661150 Magnitude of difference = 0.0000055999 Angle between gradients (degrees)= 0.6758 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860441768 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 11.23319 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539942 0.734399 -0.218197 2 1 0 2.170353 1.185265 -0.991047 3 6 0 1.539821 -0.733936 -0.218571 4 1 0 2.169372 -1.184512 -0.992287 5 6 0 0.853478 -1.505221 0.628389 6 1 0 0.881933 -2.584609 0.598414 7 1 0 0.214979 -1.117809 1.410564 8 6 0 0.852823 1.505367 0.628424 9 1 0 0.881460 2.584765 0.599005 10 1 0 0.213426 1.117660 1.409723 11 6 0 -2.284158 0.663394 -0.424300 12 1 0 -3.090780 1.261766 -0.022841 13 1 0 -1.471833 1.256714 -0.826789 14 6 0 -2.284043 -0.663971 -0.423979 15 1 0 -1.471609 -1.257346 -0.826172 16 1 0 -3.090562 -1.262286 -0.022232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094529 0.000000 3 C 1.468335 2.162781 0.000000 4 H 2.162780 2.369777 1.094527 0.000000 5 C 2.490752 3.405209 1.335399 2.112114 0.000000 6 H 3.480754 4.289331 2.127269 2.479537 1.080178 7 H 2.799833 3.859452 2.134630 3.098031 1.081465 8 C 1.335399 2.112116 2.490752 3.405210 3.010589 9 H 2.127268 2.479538 3.480753 4.289333 4.090188 10 H 2.134633 3.098036 2.799835 3.859453 2.810633 11 C 3.830308 4.520644 4.076478 4.855028 3.956742 12 H 4.664747 5.350027 5.046147 5.881607 4.861840 13 H 3.116726 3.646587 3.660966 4.386952 3.892672 14 C 4.076843 4.856221 3.830016 4.519607 3.414560 15 H 3.661437 4.388328 3.116384 3.645497 2.753765 16 H 5.046456 5.882715 4.664563 5.349202 4.004719 6 7 8 9 10 6 H 0.000000 7 H 1.804415 0.000000 8 C 4.090190 2.810630 0.000000 9 H 5.169374 3.848621 1.080178 0.000000 10 H 3.848626 2.235470 1.081468 1.804420 0.000000 11 C 4.649688 3.575625 3.414352 3.841869 3.131760 12 H 5.564441 4.317994 4.004435 4.232695 3.604273 13 H 4.725164 3.672797 2.753815 3.055256 2.803822 14 C 3.841554 3.133150 3.956452 4.649859 3.574077 15 H 3.054543 2.804824 3.892483 4.725450 3.671406 16 H 4.232547 3.605604 4.861434 5.564413 4.316361 11 12 13 14 15 11 C 0.000000 12 H 1.081599 0.000000 13 H 1.083466 1.807581 0.000000 14 C 1.327365 2.126076 2.123905 0.000000 15 H 2.123906 3.100480 2.514059 1.083467 0.000000 16 H 2.126074 2.524052 3.100477 1.081598 1.807582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259361 1.9634835 1.4816256 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9571879263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.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) = 0.713770655410E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 0.000136668 0.000005821 0.000030556 2 1 0.000011862 -0.000001128 0.000009410 3 6 0.000135315 -0.000005042 0.000028659 4 1 0.000011858 0.000000847 0.000008271 5 6 0.000099034 0.000006190 -0.000017145 6 1 0.000007920 0.000000423 -0.000001246 7 1 0.000007941 -0.000000559 -0.000006534 8 6 0.000098354 -0.000006879 -0.000018142 9 1 0.000007997 -0.000000472 -0.000001055 10 1 0.000007992 0.000000754 -0.000007591 11 6 -0.000227217 0.000183122 -0.000009107 12 1 0.000207632 -0.000125278 -0.000158313 13 1 -0.000242943 -0.000120512 0.000154304 14 6 -0.000226266 -0.000183113 -0.000008668 15 1 -0.000243379 0.000121136 0.000154632 16 1 0.000207230 0.000124687 -0.000158031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243379 RMS 0.000111088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575387391 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 1.539600 0.734399 -0.218358 2 1 0 2.169750 1.185264 -0.991410 3 6 0 1.539483 -0.733936 -0.218730 4 1 0 2.168785 -1.184511 -0.992639 5 6 0 0.853402 -1.505226 0.628427 6 1 0 0.881835 -2.584614 0.598423 7 1 0 0.215181 -1.117820 1.410823 8 6 0 0.852749 1.505372 0.628463 9 1 0 0.881358 2.584771 0.599011 10 1 0 0.213642 1.117671 1.409992 11 6 0 -2.283766 0.663394 -0.424186 12 1 0 -3.090924 1.261756 -0.025259 13 1 0 -1.470922 1.256715 -0.824189 14 6 0 -2.283652 -0.663971 -0.423866 15 1 0 -1.470700 -1.257344 -0.823572 16 1 0 -3.090707 -1.262280 -0.024650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094521 0.000000 3 C 1.468335 2.162776 0.000000 4 H 2.162776 2.369776 1.094521 0.000000 5 C 2.490750 3.405199 1.335392 2.112095 0.000000 6 H 3.480753 4.289321 2.127264 2.479518 1.080179 7 H 2.799828 3.859437 2.134616 3.098007 1.081459 8 C 1.335391 2.112095 2.490751 3.405201 3.010599 9 H 2.127263 2.479518 3.480753 4.289324 4.090198 10 H 2.134616 3.098008 2.799828 3.859438 2.810646 11 C 3.829561 4.519723 4.075780 4.854184 3.956354 12 H 4.664456 5.349205 5.045879 5.880866 4.862222 13 H 3.114979 3.645211 3.659483 4.385822 3.891131 14 C 4.076141 4.855364 3.829273 4.518701 3.414108 15 H 3.659949 4.387183 3.114641 3.644137 2.751580 16 H 5.046186 5.881963 4.664276 5.348392 4.005187 6 7 8 9 10 6 H 0.000000 7 H 1.804413 0.000000 8 C 4.090200 2.810644 0.000000 9 H 5.169385 3.848637 1.080179 0.000000 10 H 3.848642 2.235492 1.081461 1.804416 0.000000 11 C 4.649335 3.575573 3.413902 3.841436 3.131713 12 H 5.564743 4.319149 4.004905 4.233097 3.605671 13 H 4.723887 3.671054 2.751632 3.053269 2.801545 14 C 3.841126 3.133085 3.956066 4.649504 3.574039 15 H 3.052562 2.802531 3.890941 4.724168 3.669674 16 H 4.232951 3.606985 4.861820 5.564714 4.317532 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082935 1.806300 0.000000 14 C 1.327365 2.125794 2.123635 0.000000 15 H 2.123634 3.099725 2.514059 1.082935 0.000000 16 H 2.125794 2.524036 3.099726 1.081057 1.806301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260565 1.9641325 1.4819759 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9664963288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.713763409745E-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 0.000141207 0.000000120 0.000025315 2 1 0.000015097 0.000000013 0.000004801 3 6 0.000139542 -0.000000086 0.000023855 4 1 0.000014553 -0.000000005 0.000004335 5 6 0.000099465 0.000000083 -0.000008801 6 1 0.000008320 -0.000000010 -0.000000814 7 1 0.000005782 -0.000000093 -0.000002838 8 6 0.000098519 -0.000000148 -0.000009434 9 1 0.000008449 0.000000005 -0.000000684 10 1 0.000005291 0.000000081 -0.000003241 11 6 -0.000229687 0.000001048 -0.000014000 12 1 -0.000034287 -0.000000814 -0.000035706 13 1 -0.000004445 -0.000000770 0.000033029 14 6 -0.000229226 -0.000001014 -0.000013354 15 1 -0.000004368 0.000000808 0.000033138 16 1 -0.000034214 0.000000782 -0.000035602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229687 RMS 0.000060188 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 = 0.0004177897 Magnitude of analytic gradient = 0.0004169968 Magnitude of difference = 0.0000051537 Angle between gradients (degrees)= 0.6990 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867988814 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 11.49436 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49436 2 -0.04144 -11.23319 3 -0.04140 -10.97207 4 -0.04135 -10.71102 5 -0.04129 -10.45001 6 -0.04123 -10.18898 7 -0.04116 -9.92790 8 -0.04109 -9.66673 9 -0.04102 -9.40550 10 -0.04094 -9.14426 11 -0.04086 -8.88304 12 -0.04078 -8.62186 13 -0.04069 -8.36073 14 -0.04060 -8.09961 15 -0.04049 -7.83847 16 -0.04037 -7.57729 17 -0.04024 -7.31607 18 -0.04008 -7.05482 19 -0.03989 -6.79355 20 -0.03967 -6.53226 21 -0.03941 -6.27095 22 -0.03910 -6.00965 23 -0.03874 -5.74834 24 -0.03832 -5.48702 25 -0.03783 -5.22571 26 -0.03725 -4.96440 27 -0.03657 -4.70310 28 -0.03578 -4.44179 29 -0.03487 -4.18047 30 -0.03382 -3.91916 31 -0.03261 -3.65784 32 -0.03123 -3.39651 33 -0.02966 -3.13519 34 -0.02788 -2.87386 35 -0.02590 -2.61253 36 -0.02369 -2.35121 37 -0.02125 -2.08989 38 -0.01858 -1.82858 39 -0.01571 -1.56728 40 -0.01265 -1.30601 41 -0.00947 -1.04476 42 -0.00628 -0.78354 43 -0.00332 -0.52234 44 -0.00099 -0.26116 45 0.00000 0.00000 46 -0.00131 0.26130 47 -0.00556 0.52258 48 -0.01248 0.78387 49 -0.02126 1.04515 50 -0.03113 1.30643 51 -0.04158 1.56771 52 -0.05221 1.82900 53 -0.06273 2.09029 54 -0.07289 2.35159 55 -0.08243 2.61289 56 -0.09109 2.87420 57 -0.09858 3.13549 58 -0.10460 3.39673 59 -0.10886 3.65768 60 -0.11120 3.91562 61 -0.11226 4.16599 62 -0.11300 4.42663 63 -0.11358 4.68792 64 -0.11401 4.94925 65 -0.11432 5.21059 66 -0.11452 5.47194 67 -0.11462 5.73331 -------------------------------------------------------------------------- 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 1.539600 0.734399 -0.218358 2 1 0 2.169750 1.185264 -0.991410 3 6 0 1.539483 -0.733936 -0.218730 4 1 0 2.168785 -1.184511 -0.992639 5 6 0 0.853402 -1.505226 0.628427 6 1 0 0.881835 -2.584614 0.598423 7 1 0 0.215181 -1.117820 1.410823 8 6 0 0.852749 1.505372 0.628463 9 1 0 0.881358 2.584771 0.599011 10 1 0 0.213642 1.117671 1.409992 11 6 0 -2.283766 0.663394 -0.424186 12 1 0 -3.090924 1.261756 -0.025259 13 1 0 -1.470922 1.256715 -0.824189 14 6 0 -2.283652 -0.663971 -0.423866 15 1 0 -1.470700 -1.257344 -0.823572 16 1 0 -3.090707 -1.262280 -0.024650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094521 0.000000 3 C 1.468335 2.162776 0.000000 4 H 2.162776 2.369776 1.094521 0.000000 5 C 2.490750 3.405199 1.335392 2.112095 0.000000 6 H 3.480753 4.289321 2.127264 2.479518 1.080179 7 H 2.799828 3.859437 2.134616 3.098007 1.081459 8 C 1.335391 2.112095 2.490751 3.405201 3.010599 9 H 2.127263 2.479518 3.480753 4.289324 4.090198 10 H 2.134616 3.098008 2.799828 3.859438 2.810646 11 C 3.829561 4.519723 4.075780 4.854184 3.956354 12 H 4.664456 5.349205 5.045879 5.880866 4.862222 13 H 3.114979 3.645211 3.659483 4.385822 3.891131 14 C 4.076141 4.855364 3.829273 4.518701 3.414108 15 H 3.659949 4.387183 3.114641 3.644137 2.751580 16 H 5.046186 5.881963 4.664276 5.348392 4.005187 6 7 8 9 10 6 H 0.000000 7 H 1.804413 0.000000 8 C 4.090200 2.810644 0.000000 9 H 5.169385 3.848637 1.080179 0.000000 10 H 3.848642 2.235492 1.081461 1.804416 0.000000 11 C 4.649335 3.575573 3.413902 3.841436 3.131713 12 H 5.564743 4.319149 4.004905 4.233097 3.605671 13 H 4.723887 3.671054 2.751632 3.053269 2.801545 14 C 3.841126 3.133085 3.956066 4.649504 3.574039 15 H 3.052562 2.802531 3.890941 4.724168 3.669674 16 H 4.232951 3.606985 4.861820 5.564714 4.317532 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082935 1.806300 0.000000 14 C 1.327365 2.125794 2.123635 0.000000 15 H 2.123634 3.099725 2.514059 1.082935 0.000000 16 H 2.125794 2.524036 3.099726 1.081057 1.806301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260565 1.9641325 1.4819759 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23046 0.23256 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114548 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862932 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114544 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862933 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324446 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852576 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845156 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324447 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852576 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845149 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288584 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859952 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.851813 0.000000 0.000000 0.000000 14 C 0.000000 4.288577 0.000000 0.000000 15 H 0.000000 0.000000 0.851814 0.000000 16 H 0.000000 0.000000 0.000000 0.859952 Mulliken charges: 1 1 C -0.114548 2 H 0.137068 3 C -0.114544 4 H 0.137067 5 C -0.324446 6 H 0.147424 7 H 0.154844 8 C -0.324447 9 H 0.147424 10 H 0.154851 11 C -0.288584 12 H 0.140048 13 H 0.148187 14 C -0.288577 15 H 0.148186 16 H 0.140048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022519 3 C 0.022524 5 C -0.022178 8 C -0.022172 11 C -0.000348 14 C -0.000344 APT charges: 1 1 C -0.114548 2 H 0.137068 3 C -0.114544 4 H 0.137067 5 C -0.324446 6 H 0.147424 7 H 0.154844 8 C -0.324447 9 H 0.147424 10 H 0.154851 11 C -0.288584 12 H 0.140048 13 H 0.148187 14 C -0.288577 15 H 0.148186 16 H 0.140048 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022519 3 C 0.022524 5 C -0.022178 8 C -0.022172 11 C -0.000348 14 C -0.000344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0000 Z= -0.0384 Tot= 0.0949 N-N= 1.329664963288D+02 E-N=-2.239810854630D+02 KE=-2.079568060472D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 -0.005 52.733 -15.582 -0.007 24.006 This type of calculation cannot be archived. THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 11 minutes 23.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 14:22:53 2017.