Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9836. 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 28-Feb-2018 ****************************************** %chk=H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=200,calcall) pm6 geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=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=10,22=1,26=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=10,22=1,26=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 1.25584 -0.71272 -0.2849 H 1.83892 -1.23372 -1.04383 C 0.37081 -1.41197 0.50985 H 0.25118 -2.48181 0.4013 H 0.05736 -1.04022 1.48032 C 1.26442 0.69833 -0.28521 H 1.85347 1.21183 -1.04466 C 0.38844 1.40869 0.50958 H 0.07117 1.04131 1.48061 H 0.28062 2.47959 0.3998 C -1.45996 -0.68306 -0.25395 H -1.99089 -1.23596 0.51089 H -1.29932 -1.23643 -1.17127 C -1.45278 0.69866 -0.25414 H -1.28601 1.25034 -1.17142 H -1.97709 1.25752 0.51085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward 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 1.255841 -0.712720 -0.284901 2 1 0 1.838918 -1.233716 -1.043825 3 6 0 0.370808 -1.411971 0.509853 4 1 0 0.251184 -2.481812 0.401300 5 1 0 0.057355 -1.040219 1.480318 6 6 0 1.264421 0.698332 -0.285207 7 1 0 1.853466 1.211833 -1.044660 8 6 0 0.388443 1.408687 0.509576 9 1 0 0.071165 1.041306 1.480612 10 1 0 0.280617 2.479591 0.399800 11 6 0 -1.459962 -0.683063 -0.253951 12 1 0 -1.990894 -1.235960 0.510891 13 1 0 -1.299322 -1.236433 -1.171267 14 6 0 -1.452781 0.698661 -0.254137 15 1 0 -1.286013 1.250343 -1.171415 16 1 0 -1.977091 1.257520 0.510850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 C 1.379808 2.145003 0.000000 4 H 2.147066 2.483350 1.081967 0.000000 5 H 2.158616 3.095595 1.085474 1.811088 0.000000 6 C 1.411078 2.153685 2.425705 3.407529 2.756201 7 H 2.153670 2.445592 3.391037 4.277981 3.830570 8 C 2.425684 3.391051 2.820713 3.894425 2.655014 9 H 2.756284 3.830595 2.655321 3.689130 2.081571 10 H 3.407452 4.277967 3.894162 4.961491 3.688689 11 C 2.716141 3.436529 2.113391 2.567659 2.331845 12 H 3.383542 4.133353 2.368252 2.567308 2.274517 13 H 2.754774 3.140828 2.376197 2.535351 2.984958 14 C 3.054435 3.897816 2.892045 3.667220 2.883149 15 H 3.331748 3.993998 3.558038 4.331904 3.752732 16 H 3.868710 4.815101 3.555111 4.354287 3.218454 6 7 8 9 10 6 C 0.000000 7 H 1.089691 0.000000 8 C 1.379718 2.144923 0.000000 9 H 2.158612 3.095590 1.085608 0.000000 10 H 2.147088 2.483451 1.081902 1.811267 0.000000 11 C 3.054749 3.898032 2.893958 2.885569 3.668704 12 H 3.869410 4.815655 3.557443 3.221550 4.356308 13 H 3.331846 3.993759 3.559557 3.754836 4.332816 14 C 2.717380 3.437956 2.116010 2.334346 2.569828 15 H 2.755865 3.142273 2.377942 2.986449 2.536552 16 H 3.384346 4.134594 2.370360 2.276519 2.569637 11 12 13 14 15 11 C 0.000000 12 H 1.082851 0.000000 13 H 1.083278 1.818771 0.000000 14 C 1.381743 2.148858 2.146920 0.000000 15 H 2.147104 3.083620 2.486812 1.083311 0.000000 16 H 2.149001 2.493518 3.083616 1.082788 1.818696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3988116 3.8665332 2.4556861 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469465446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860428087 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.09D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.86D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-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 -- -1.05765 -0.95267 -0.92624 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61925 -0.58825 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44020 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22902 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 4.154066 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862488 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268272 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865364 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850804 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153742 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862512 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268578 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850800 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865338 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280193 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862554 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856140 0.000000 0.000000 0.000000 14 C 0.000000 4.280440 0.000000 0.000000 15 H 0.000000 0.000000 0.856141 0.000000 16 H 0.000000 0.000000 0.000000 0.862569 Mulliken charges: 1 1 C -0.154066 2 H 0.137512 3 C -0.268272 4 H 0.134636 5 H 0.149196 6 C -0.153742 7 H 0.137488 8 C -0.268578 9 H 0.149200 10 H 0.134662 11 C -0.280193 12 H 0.137446 13 H 0.143860 14 C -0.280440 15 H 0.143859 16 H 0.137431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016554 3 C 0.015561 6 C -0.016255 8 C 0.015284 11 C 0.001113 14 C 0.000851 APT charges: 1 1 C -0.154066 2 H 0.137512 3 C -0.268272 4 H 0.134636 5 H 0.149196 6 C -0.153742 7 H 0.137488 8 C -0.268578 9 H 0.149200 10 H 0.134662 11 C -0.280193 12 H 0.137446 13 H 0.143860 14 C -0.280440 15 H 0.143859 16 H 0.137431 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016554 3 C 0.015561 6 C -0.016255 8 C 0.015284 11 C 0.001113 14 C 0.000851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0015 Z= 0.1479 Tot= 0.5519 N-N= 1.440469465446D+02 E-N=-2.461438238918D+02 KE=-2.102710593100D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.477 0.030 60.153 -7.640 0.050 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035599 0.000005873 0.000003987 2 1 0.000002763 -0.000001270 0.000003560 3 6 0.000018285 -0.000041494 -0.000012869 4 1 0.000001302 -0.000001210 -0.000002007 5 1 0.000023380 0.000027067 0.000054816 6 6 -0.000012162 0.000009237 -0.000013152 7 1 -0.000000167 -0.000001779 -0.000001063 8 6 -0.000048844 -0.000017081 0.000017566 9 1 -0.000029900 -0.000007115 -0.000072355 10 1 0.000005023 0.000002457 0.000009944 11 6 -0.000026483 0.000002036 0.000027639 12 1 -0.000017409 -0.000009483 -0.000012346 13 1 -0.000021423 -0.000001612 -0.000047730 14 6 0.000037589 0.000055249 0.000037022 15 1 0.000011721 -0.000024739 0.000006096 16 1 0.000020727 0.000003864 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072355 RMS 0.000024741 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 1.230922 -0.706736 -0.282897 2 1 0 1.817548 -1.236249 -1.032889 3 6 0 0.326950 -1.406855 0.509572 4 1 0 0.219439 -2.478448 0.402115 5 1 0 0.044091 -1.044052 1.493583 6 6 0 1.239437 0.692629 -0.283196 7 1 0 1.832161 1.214604 -1.033710 8 6 0 0.344568 1.404078 0.509316 9 1 0 0.057898 1.045278 1.493830 10 1 0 0.248802 2.476582 0.400596 11 6 0 -1.470399 -0.690311 -0.243192 12 1 0 -2.027723 -1.233080 0.510775 13 1 0 -1.335945 -1.233564 -1.171274 14 6 0 -1.463171 0.706017 -0.243396 15 1 0 -1.322641 1.247886 -1.171414 16 1 0 -2.013907 1.255058 0.510763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089496 0.000000 3 C 1.391165 2.151785 0.000000 4 H 2.152046 2.481179 1.082320 0.000000 5 H 2.162922 3.092758 1.086238 1.810950 0.000000 6 C 1.399391 2.148679 2.422590 3.400849 2.757146 7 H 2.148664 2.450897 3.394029 4.277979 3.832223 8 C 2.422553 3.394024 2.810988 3.886021 2.655637 9 H 2.757227 3.832238 2.655957 3.692504 2.089376 10 H 3.400769 4.277962 3.885751 4.955117 3.692071 11 C 2.701663 3.425240 2.076187 2.543503 2.331351 12 H 3.394956 4.143552 2.361077 2.571476 2.300882 13 H 2.766869 3.156529 2.370758 2.538604 3.006971 14 C 3.042297 3.893432 2.869795 3.659055 2.889927 15 H 3.336269 4.006358 3.548874 4.328922 3.771358 16 H 3.873945 4.823850 3.544770 4.351863 3.238395 6 7 8 9 10 6 C 0.000000 7 H 1.089519 0.000000 8 C 1.391052 2.151689 0.000000 9 H 2.162919 3.092756 1.086363 0.000000 10 H 2.152072 2.481299 1.082245 1.811142 0.000000 11 C 3.042586 3.893652 2.871731 2.892266 3.660509 12 H 3.874672 4.824449 3.547164 3.241471 4.353884 13 H 3.336389 4.006164 3.550445 3.773420 4.329825 14 C 2.702934 3.426729 2.078890 2.333817 2.545678 15 H 2.767938 3.157981 2.372516 3.008398 2.539752 16 H 3.395725 4.144789 2.363179 2.302782 2.573735 11 12 13 14 15 11 C 0.000000 12 H 1.083364 0.000000 13 H 1.083761 1.818749 0.000000 14 C 1.396347 2.155828 2.153862 0.000000 15 H 2.154074 3.079301 2.481486 1.083783 0.000000 16 H 2.155994 2.488177 3.079306 1.083288 1.818686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4146130 3.9049888 2.4737001 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1643731920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= -0.050548 0.000285 0.008200 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.111548386009 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=5.86D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.15D-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=1.59D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.57D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.57D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.27D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.02D-09 Max=2.30D-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 0.002204388 0.005687750 -0.002609754 2 1 0.000442878 -0.000185296 0.000571442 3 6 -0.015791831 0.003723272 -0.003237690 4 1 -0.000253144 0.000204559 -0.000174755 5 1 0.001171745 -0.000404042 0.000533058 6 6 0.002092814 -0.005699537 -0.002621373 7 1 0.000444462 0.000177002 0.000568010 8 6 -0.015871275 -0.003593612 -0.003190592 9 1 0.001120361 0.000409807 0.000404449 10 1 -0.000254349 -0.000200525 -0.000164397 11 6 0.013942560 -0.008239708 0.005696627 12 1 -0.000814976 0.000318934 -0.000496584 13 1 -0.000878760 0.000324413 -0.000271001 14 6 0.014071342 0.008132737 0.005690648 15 1 -0.000847955 -0.000340878 -0.000217448 16 1 -0.000778259 -0.000314876 -0.000480641 ------------------------------------------------------------------- Cartesian Forces: Max 0.015871275 RMS 0.005075078 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 = 0.000020157 at pt 45 Maximum DWI gradient std dev = 0.028230935 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.26127 # 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 1.233269 -0.700584 -0.285695 2 1 0 1.823951 -1.239077 -1.025533 3 6 0 0.309713 -1.402759 0.505794 4 1 0 0.216561 -2.476191 0.399995 5 1 0 0.059182 -1.049087 1.502352 6 6 0 1.241670 0.686456 -0.286008 7 1 0 1.838608 1.217352 -1.026353 8 6 0 0.327236 1.400153 0.505502 9 1 0 0.072231 1.050022 1.502060 10 1 0 0.245959 2.474369 0.398578 11 6 0 -1.455061 -0.699064 -0.236917 12 1 0 -2.039742 -1.229780 0.505201 13 1 0 -1.347593 -1.230020 -1.175951 14 6 0 -1.447672 0.714623 -0.237098 15 1 0 -1.333930 1.244474 -1.175904 16 1 0 -2.025593 1.251916 0.505424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089147 0.000000 3 C 1.404443 2.159785 0.000000 4 H 2.157926 2.479170 1.082648 0.000000 5 H 2.167267 3.088804 1.086729 1.810134 0.000000 6 C 1.387066 2.143275 2.420809 3.394670 2.758373 7 H 2.143242 2.456472 3.398525 4.278757 3.833726 8 C 2.420740 3.398493 2.802967 3.879358 2.657883 9 H 2.758386 3.833696 2.658022 3.697236 2.099150 10 H 3.394604 4.278765 3.879135 4.950648 3.697019 11 C 2.688773 3.415472 2.039910 2.521539 2.332489 12 H 3.408543 4.155882 2.355814 2.579828 2.330760 13 H 2.780954 3.175122 2.367439 2.546198 3.030687 14 C 3.031933 3.891284 2.850193 3.654703 2.899478 15 H 3.341591 4.020305 3.540835 4.327913 3.791338 16 H 3.880503 4.834032 3.535669 4.351684 3.261099 6 7 8 9 10 6 C 0.000000 7 H 1.089172 0.000000 8 C 1.404293 2.159685 0.000000 9 H 2.167245 3.088844 1.086622 0.000000 10 H 2.157946 2.479325 1.082580 1.810143 0.000000 11 C 3.032232 3.891544 2.852101 2.901028 3.656228 12 H 3.881447 4.834843 3.538238 3.263687 4.353908 13 H 3.342029 4.020433 3.542618 3.792919 4.329093 14 C 2.689934 3.416913 2.042475 2.333939 2.523723 15 H 2.781548 3.176176 2.368720 3.030939 2.547094 16 H 3.408976 4.156872 2.357495 2.331290 2.581813 11 12 13 14 15 11 C 0.000000 12 H 1.083629 0.000000 13 H 1.084088 1.818060 0.000000 14 C 1.413706 2.163852 2.161734 0.000000 15 H 2.161877 3.073470 2.474532 1.083991 0.000000 16 H 2.164000 2.481735 3.073550 1.083520 1.818054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4256081 3.9386901 2.4887184 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2405013845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= -0.000205 -0.000001 0.000158 Rot= 1.000000 -0.000001 0.000056 0.000001 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) = 0.107289189963 A.U. after 15 cycles NFock= 14 Conv=0.23D-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=3.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.33D-04 Max=1.10D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.68D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.37D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.38D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004111906 0.010426222 -0.005172472 2 1 0.001041273 -0.000459160 0.001254818 3 6 -0.032874710 0.008048560 -0.007426099 4 1 -0.000486533 0.000409486 -0.000356523 5 1 0.002361177 -0.000883309 0.001118223 6 6 0.003974779 -0.010476939 -0.005172158 7 1 0.001049870 0.000447476 0.001256965 8 6 -0.032970964 -0.007679145 -0.007440729 9 1 0.002340056 0.000844571 0.001114835 10 1 -0.000493228 -0.000404897 -0.000355021 11 6 0.029397576 -0.016436875 0.012099719 12 1 -0.001762730 0.000654092 -0.000969105 13 1 -0.001766244 0.000656403 -0.000544557 14 6 0.029596221 0.016114468 0.012092459 15 1 -0.001761457 -0.000632021 -0.000544764 16 1 -0.001756992 -0.000628933 -0.000955591 ------------------------------------------------------------------- Cartesian Forces: Max 0.032970964 RMS 0.010515641 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 = 0.000013481 at pt 17 Maximum DWI gradient std dev = 0.010497794 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.52253 # 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 1.235407 -0.695243 -0.288423 2 1 0 1.830875 -1.242182 -1.017505 3 6 0 0.292362 -1.398565 0.501765 4 1 0 0.213560 -2.473834 0.397784 5 1 0 0.073698 -1.054481 1.509882 6 6 0 1.243739 0.681089 -0.288736 7 1 0 1.845585 1.220379 -1.018316 8 6 0 0.309834 1.396152 0.501471 9 1 0 0.086677 1.055199 1.509558 10 1 0 0.242907 2.472039 0.396370 11 6 0 -1.439514 -0.707670 -0.230480 12 1 0 -2.051147 -1.225846 0.499507 13 1 0 -1.358479 -1.226068 -1.179770 14 6 0 -1.432024 0.723062 -0.230667 15 1 0 -1.344813 1.240665 -1.179725 16 1 0 -2.036973 1.248137 0.499791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088708 0.000000 3 C 1.417178 2.167869 0.000000 4 H 2.162970 2.477038 1.083155 0.000000 5 H 2.170834 3.083924 1.087432 1.808559 0.000000 6 C 1.376357 2.138879 2.419704 3.389117 2.759751 7 H 2.138847 2.462605 3.403236 4.279726 3.834886 8 C 2.419618 3.403184 2.794772 3.872572 2.660499 9 H 2.759776 3.834870 2.660622 3.702190 2.109720 10 H 3.389052 4.279734 3.872354 4.945960 3.702010 11 C 2.675578 3.405959 2.003226 2.499341 2.332156 12 H 3.421084 4.167936 2.349867 2.587802 2.359066 13 H 2.793657 3.193520 2.362751 2.552823 3.052017 14 C 3.021607 3.889448 2.830418 3.650074 2.907983 15 H 3.346594 4.034333 3.531754 4.326033 3.809705 16 H 3.886705 4.843978 3.525740 4.350675 3.282875 6 7 8 9 10 6 C 0.000000 7 H 1.088733 0.000000 8 C 1.417011 2.167759 0.000000 9 H 2.170855 3.084021 1.087330 0.000000 10 H 2.162993 2.477209 1.083078 1.808599 0.000000 11 C 3.021902 3.889722 2.832321 2.909416 3.651579 12 H 3.887673 4.844825 3.528330 3.285371 4.352893 13 H 3.347048 4.034501 3.533537 3.811187 4.327199 14 C 2.676722 3.407409 2.005778 2.333485 2.501497 15 H 2.794207 3.194543 2.363991 3.052180 2.553666 16 H 3.421461 4.168894 2.351471 2.359395 2.589688 11 12 13 14 15 11 C 0.000000 12 H 1.084197 0.000000 13 H 1.084645 1.816524 0.000000 14 C 1.430752 2.171338 2.169174 0.000000 15 H 2.169342 3.066334 2.466771 1.084541 0.000000 16 H 2.171505 2.474024 3.066427 1.084083 1.816567 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4368640 3.9735263 2.5036079 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3269223393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= -0.000157 0.000001 0.000164 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) = 0.100366491348 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=3.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.49D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.45D-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=2.65D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.22D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=1.00D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.08D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=1.86D-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 0.005060278 0.012374557 -0.006889583 2 1 0.001583038 -0.000724506 0.001897844 3 6 -0.046212449 0.011689774 -0.011355990 4 1 -0.000725177 0.000576159 -0.000528129 5 1 0.003172232 -0.001252379 0.001419020 6 6 0.004908346 -0.012441641 -0.006884863 7 1 0.001595975 0.000706547 0.001900470 8 6 -0.046353716 -0.011176581 -0.011352664 9 1 0.003167273 0.001207472 0.001414915 10 1 -0.000738684 -0.000569600 -0.000529058 11 6 0.041831589 -0.022174238 0.017470656 12 1 -0.002370442 0.000990653 -0.001344923 13 1 -0.002316173 0.000983952 -0.000667326 14 6 0.042089845 0.021722932 0.017452169 15 1 -0.002321474 -0.000954520 -0.000668615 16 1 -0.002370461 -0.000958579 -0.001333924 ------------------------------------------------------------------- Cartesian Forces: Max 0.046353716 RMS 0.014736536 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 = 0.000021080 at pt 28 Maximum DWI gradient std dev = 0.006497800 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.78379 # 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 1.237180 -0.690909 -0.290951 2 1 0 1.838243 -1.245623 -1.008723 3 6 0 0.274921 -1.394094 0.497282 4 1 0 0.210076 -2.471254 0.395299 5 1 0 0.087446 -1.059977 1.516143 6 6 0 1.245460 0.676730 -0.291261 7 1 0 1.853013 1.223736 -1.009523 8 6 0 0.292337 1.391873 0.496990 9 1 0 0.100424 1.060506 1.515808 10 1 0 0.239357 2.469489 0.393878 11 6 0 -1.423610 -0.715826 -0.223793 12 1 0 -2.061579 -1.221374 0.493751 13 1 0 -1.368386 -1.221615 -1.182723 14 6 0 -1.416024 0.731047 -0.223987 15 1 0 -1.354757 1.236336 -1.182687 16 1 0 -2.047413 1.243806 0.494078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088201 0.000000 3 C 1.428889 2.175792 0.000000 4 H 2.166913 2.474748 1.083919 0.000000 5 H 2.173405 3.078101 1.088512 1.806387 0.000000 6 C 1.367664 2.135787 2.419103 3.384256 2.761134 7 H 2.135758 2.469404 3.407913 4.280855 3.835565 8 C 2.419000 3.407842 2.786021 3.865341 2.663122 9 H 2.761167 3.835557 2.663250 3.706871 2.120522 10 H 3.384192 4.280863 3.865130 4.940830 3.706708 11 C 2.661755 3.396541 1.965962 2.476638 2.330045 12 H 3.432049 4.179310 2.342877 2.594669 2.385297 13 H 2.804619 3.211437 2.356401 2.557987 3.070742 14 C 3.010969 3.887582 2.809937 3.644509 2.914831 15 H 3.350761 4.047917 3.520981 4.322611 3.825792 16 H 3.892035 4.853245 3.514507 4.348297 3.302976 6 7 8 9 10 6 C 0.000000 7 H 1.088226 0.000000 8 C 1.428711 2.175675 0.000000 9 H 2.173451 3.078231 1.088404 0.000000 10 H 2.166944 2.474938 1.083834 1.806450 0.000000 11 C 3.011263 3.887870 2.811831 2.916204 3.645985 12 H 3.893013 4.854114 3.517099 3.305424 4.350489 13 H 3.351211 4.048105 3.522749 3.827212 4.323744 14 C 2.662888 3.398001 1.968500 2.331317 2.478754 15 H 2.805161 3.212465 2.357631 3.070886 2.558793 16 H 3.432396 4.180256 2.344432 2.385526 2.596470 11 12 13 14 15 11 C 0.000000 12 H 1.085105 0.000000 13 H 1.085551 1.814134 0.000000 14 C 1.446892 2.178035 2.175853 0.000000 15 H 2.176041 3.057839 2.457989 1.085438 0.000000 16 H 2.178215 2.465221 3.057947 1.084984 1.814213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4495455 4.0107897 2.5189644 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4345953330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000087 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) = 0.915907425355E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.70D-05 Max=7.84D-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=2.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.18D-08 Max=9.20D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=8.32D-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 0.004878521 0.011806797 -0.007534656 2 1 0.001971396 -0.000939026 0.002428116 3 6 -0.054718894 0.014552005 -0.014774735 4 1 -0.000993971 0.000725560 -0.000696750 5 1 0.003498656 -0.001476614 0.001366237 6 6 0.004740180 -0.011875569 -0.007527701 7 1 0.001987457 0.000916467 0.002430996 8 6 -0.054911639 -0.013954448 -0.014768068 9 1 0.003503761 0.001429274 0.001365585 10 1 -0.001012761 -0.000716956 -0.000699270 11 6 0.050358666 -0.024741053 0.021356183 12 1 -0.002524842 0.001285316 -0.001566841 13 1 -0.002445710 0.001271768 -0.000577537 14 6 0.050658798 0.024208532 0.021335894 15 1 -0.002458868 -0.001241360 -0.000580608 16 1 -0.002530751 -0.001250693 -0.001556846 ------------------------------------------------------------------- Cartesian Forces: Max 0.054911639 RMS 0.017439683 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 = 0.000018818 at pt 45 Maximum DWI gradient std dev = 0.004528281 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.04504 # 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 1.238559 -0.687500 -0.293255 2 1 0 1.845928 -1.249366 -0.999196 3 6 0 0.257443 -1.389340 0.492325 4 1 0 0.205963 -2.468433 0.392475 5 1 0 0.100136 -1.065454 1.521019 6 6 0 1.246800 0.673301 -0.293564 7 1 0 1.860761 1.227391 -0.999986 8 6 0 0.274792 1.387307 0.492035 9 1 0 0.113145 1.065813 1.520685 10 1 0 0.235168 2.466702 0.391043 11 6 0 -1.407374 -0.723453 -0.216859 12 1 0 -2.070729 -1.216421 0.488074 13 1 0 -1.377049 -1.216699 -1.184721 14 6 0 -1.399691 0.738505 -0.217059 15 1 0 -1.363476 1.231527 -1.184698 16 1 0 -2.056591 1.238979 0.488435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087632 0.000000 3 C 1.439550 2.183464 0.000000 4 H 2.169840 2.472319 1.084925 0.000000 5 H 2.174959 3.071335 1.089889 1.803652 0.000000 6 C 1.360826 2.133898 2.418871 3.380012 2.762393 7 H 2.133872 2.476802 3.412462 4.282104 3.835675 8 C 2.418751 3.412373 2.776701 3.857639 2.665586 9 H 2.762434 3.835674 2.665731 3.711114 2.131307 10 H 3.379948 4.282111 3.857436 4.935221 3.710957 11 C 2.647280 3.387124 1.928202 2.453385 2.325892 12 H 3.441166 4.189661 2.334589 2.600000 2.408822 13 H 2.813569 3.228477 2.348160 2.561311 3.086419 14 C 2.999944 3.885539 2.788735 3.637871 2.919703 15 H 3.353793 4.060729 3.508380 4.317443 3.839165 16 H 3.896200 4.861539 3.501832 4.344336 3.320860 6 7 8 9 10 6 C 0.000000 7 H 1.087656 0.000000 8 C 1.439365 2.183345 0.000000 9 H 2.175026 3.071489 1.089774 0.000000 10 H 2.169878 2.472529 1.084833 1.803738 0.000000 11 C 3.000241 3.885844 2.790614 2.921047 3.639311 12 H 3.897180 4.862422 3.504409 3.323279 4.346490 13 H 3.354228 4.060925 3.510120 3.840542 4.318532 14 C 2.648400 3.388588 1.930713 2.327135 2.455447 15 H 2.814122 3.229526 2.349388 3.086578 2.562085 16 H 3.441498 4.190605 2.336100 2.409000 2.601721 11 12 13 14 15 11 C 0.000000 12 H 1.086273 0.000000 13 H 1.086723 1.810922 0.000000 14 C 1.461979 2.183859 2.181675 0.000000 15 H 2.181877 3.048085 2.448264 1.086604 0.000000 16 H 2.184047 2.455440 3.048209 1.086145 1.811031 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4640157 4.0507860 2.5349438 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5672287334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000105 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) = 0.817127453809E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.47D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.91D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.95D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.57D-09 Max=5.91D-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 0.003978650 0.009994026 -0.007439157 2 1 0.002214151 -0.001098355 0.002844754 3 6 -0.059399256 0.016663517 -0.017613667 4 1 -0.001272414 0.000851016 -0.000858714 5 1 0.003456060 -0.001575017 0.001101494 6 6 0.003866603 -0.010055088 -0.007430740 7 1 0.002232369 0.001072955 0.002847938 8 6 -0.059647278 -0.016029770 -0.017611520 9 1 0.003468050 0.001529407 0.001103161 10 1 -0.001295286 -0.000840310 -0.000862255 11 6 0.055670090 -0.025009004 0.023974210 12 1 -0.002351862 0.001512811 -0.001644922 13 1 -0.002268409 0.001495014 -0.000364943 14 6 0.055998505 0.024435248 0.023959472 15 1 -0.002287398 -0.001466979 -0.000368946 16 1 -0.002362574 -0.001479473 -0.001636164 ------------------------------------------------------------------- Cartesian Forces: Max 0.059647278 RMS 0.018980062 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 = 0.000013997 at pt 45 Maximum DWI gradient std dev = 0.003302561 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30629 # 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 1.239543 -0.684880 -0.295338 2 1 0 1.853824 -1.253368 -0.988928 3 6 0 0.239984 -1.384331 0.486904 4 1 0 0.201137 -2.465376 0.389267 5 1 0 0.111560 -1.070821 1.524488 6 6 0 1.247755 0.670665 -0.295643 7 1 0 1.868722 1.231303 -0.989706 8 6 0 0.257254 1.382483 0.486614 9 1 0 0.124617 1.071031 1.524162 10 1 0 0.230259 2.463685 0.387821 11 6 0 -1.390854 -0.730522 -0.209696 12 1 0 -2.078405 -1.211061 0.482620 13 1 0 -1.384284 -1.211382 -1.185752 14 6 0 -1.383074 0.745406 -0.209898 15 1 0 -1.370783 1.226301 -1.185743 16 1 0 -2.064308 1.233730 0.483008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087008 0.000000 3 C 1.449225 2.190825 0.000000 4 H 2.171897 2.469769 1.086140 0.000000 5 H 2.175560 3.063668 1.091495 1.800426 0.000000 6 C 1.355569 2.133041 2.418883 3.376279 2.763438 7 H 2.133018 2.484715 3.416827 4.283437 3.835174 8 C 2.418745 3.416719 2.766868 3.849499 2.667791 9 H 2.763487 3.835180 2.667961 3.714837 2.141891 10 H 3.376213 4.283443 3.849304 4.929147 3.714678 11 C 2.632187 3.377648 1.890067 2.429591 2.319579 12 H 3.448313 4.198769 2.324858 2.603523 2.429219 13 H 2.820374 3.244356 2.337934 2.562566 3.098824 14 C 2.988501 3.883232 2.766881 3.630130 2.922449 15 H 3.355478 4.072539 3.493954 4.310459 3.849605 16 H 3.899015 4.868676 3.487695 4.338711 3.336171 6 7 8 9 10 6 C 0.000000 7 H 1.087031 0.000000 8 C 1.449036 2.190708 0.000000 9 H 2.175643 3.063840 1.091376 0.000000 10 H 2.171944 2.470001 1.086042 1.800532 0.000000 11 C 2.988808 3.883556 2.768736 2.923784 3.631528 12 H 3.899991 4.869568 3.490241 3.338571 4.340815 13 H 3.355894 4.072737 3.495653 3.850951 4.311496 14 C 2.633287 3.379108 1.892530 2.320804 2.431583 15 H 2.820948 3.245434 2.339160 3.099018 2.563310 16 H 3.448638 4.199716 2.326325 2.429376 2.605166 11 12 13 14 15 11 C 0.000000 12 H 1.087633 0.000000 13 H 1.088097 1.807006 0.000000 14 C 1.475949 2.188796 2.186621 0.000000 15 H 2.186830 3.037251 2.437720 1.087972 0.000000 16 H 2.188987 2.444831 3.037394 1.087501 1.807142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4804550 4.0936121 2.5516122 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7265460433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000001 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) = 0.712683946147E-01 A.U. after 13 cycles NFock= 12 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=1.52D-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=5.67D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002760940 0.007899751 -0.006944311 2 1 0.002341453 -0.001206321 0.003164823 3 6 -0.061322526 0.018045134 -0.019820404 4 1 -0.001534751 0.000943830 -0.001007585 5 1 0.003178668 -0.001583321 0.000743557 6 6 0.002676011 -0.007948601 -0.006934591 7 1 0.002360928 0.001179509 0.003168439 8 6 -0.061626294 -0.017409998 -0.019829136 9 1 0.003194958 0.001542037 0.000746285 10 1 -0.001560702 -0.000931292 -0.001011822 11 6 0.058506917 -0.023906066 0.025579355 12 1 -0.001988199 0.001668538 -0.001609596 13 1 -0.001909479 0.001651022 -0.000107274 14 6 0.058856572 0.023321664 0.025575859 15 1 -0.001932223 -0.001627174 -0.000111362 16 1 -0.002002275 -0.001638712 -0.001602236 ------------------------------------------------------------------- Cartesian Forces: Max 0.061626294 RMS 0.019696084 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 = 0.000010184 at pt 45 Maximum DWI gradient std dev = 0.002474869 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56754 # 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 1.240146 -0.682892 -0.297210 2 1 0 1.861857 -1.257588 -0.977905 3 6 0 0.222592 -1.379116 0.481046 4 1 0 0.195571 -2.462115 0.385641 5 1 0 0.121604 -1.076025 1.526608 6 6 0 1.248338 0.668665 -0.297513 7 1 0 1.876822 1.235431 -0.978670 8 6 0 0.239768 1.377445 0.480751 9 1 0 0.134719 1.076105 1.526292 10 1 0 0.224602 2.460468 0.384180 11 6 0 -1.374111 -0.737032 -0.202327 12 1 0 -2.084526 -1.205373 0.477512 13 1 0 -1.390010 -1.205726 -1.185867 14 6 0 -1.366230 0.751752 -0.202528 15 1 0 -1.376587 1.220718 -1.185871 16 1 0 -2.070479 1.228137 0.477922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086345 0.000000 3 C 1.458022 2.197839 0.000000 4 H 2.173260 2.467114 1.087528 0.000000 5 H 2.175316 3.055164 1.093280 1.796808 0.000000 6 C 1.351581 2.133024 2.419032 3.372951 2.764215 7 H 2.133004 2.493064 3.420980 4.284833 3.834062 8 C 2.418877 3.420855 2.756615 3.840992 2.669699 9 H 2.764271 3.834074 2.669901 3.718035 2.152170 10 H 3.372882 4.284836 3.840807 4.922669 3.717867 11 C 2.616539 3.368084 1.851684 2.405310 2.311124 12 H 3.453495 4.206531 2.313654 2.605126 2.446292 13 H 2.825029 3.258922 2.325758 2.561682 3.107944 14 C 2.976636 3.880618 2.744491 3.621340 2.923068 15 H 3.355703 4.083230 3.477805 4.301696 3.857090 16 H 3.900397 4.874579 3.472168 4.331449 3.348751 6 7 8 9 10 6 C 0.000000 7 H 1.086366 0.000000 8 C 1.457832 2.197731 0.000000 9 H 2.175411 3.055346 1.093159 0.000000 10 H 2.173315 2.467368 1.087426 1.796931 0.000000 11 C 2.976959 3.880964 2.746310 2.924408 3.622690 12 H 3.901366 4.875476 3.474666 3.351139 4.333494 13 H 3.356098 4.083426 3.479449 3.858414 4.302673 14 C 2.617611 3.369529 1.854074 2.312330 2.407214 15 H 2.825628 3.260034 2.326972 3.108181 2.562391 16 H 3.453817 4.207481 2.315069 2.446445 2.606688 11 12 13 14 15 11 C 0.000000 12 H 1.089134 0.000000 13 H 1.089623 1.802549 0.000000 14 C 1.488806 2.192884 2.190718 0.000000 15 H 2.190925 3.025547 2.426481 1.089495 0.000000 16 H 2.193070 2.433550 3.025710 1.089000 1.802706 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4989011 4.1392237 2.5689691 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9127161697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000001 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) = 0.606371609848E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-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=1.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001473859 0.005992912 -0.006262985 2 1 0.002380537 -0.001268359 0.003403288 3 6 -0.061180655 0.018718193 -0.021363169 4 1 -0.001759943 0.000998737 -0.001138744 5 1 0.002769257 -0.001533254 0.000368860 6 6 0.001411126 -0.006028260 -0.006251986 7 1 0.002400450 0.001241292 0.003407453 8 6 -0.061538298 -0.018107543 -0.021387997 9 1 0.002787667 0.001497628 0.000371514 10 1 -0.001788101 -0.000984888 -0.001143506 11 6 0.059358173 -0.022028760 0.026337461 12 1 -0.001535241 0.001756501 -0.001491073 13 1 -0.001464541 0.001745524 0.000144942 14 6 0.059725936 0.021457875 0.026349584 15 1 -0.001489078 -0.001726454 0.000141482 16 1 -0.001551146 -0.001731144 -0.001485124 ------------------------------------------------------------------- Cartesian Forces: Max 0.061538298 RMS 0.019788333 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= -0.0038845495 Current lowest Hessian eigenvalue = 0.0003139036 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007933 at pt 45 Maximum DWI gradient std dev = 0.001966635 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82880 # 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 1.240392 -0.681389 -0.298892 2 1 0 1.869988 -1.261995 -0.966088 3 6 0 0.205310 -1.373752 0.474784 4 1 0 0.189268 -2.458696 0.381567 5 1 0 0.130239 -1.081056 1.527481 6 6 0 1.248568 0.667154 -0.299191 7 1 0 1.885021 1.239746 -0.966837 8 6 0 0.222377 1.372250 0.474479 9 1 0 0.143417 1.081025 1.527174 10 1 0 0.218200 2.457098 0.380088 11 6 0 -1.357203 -0.743003 -0.194775 12 1 0 -2.089099 -1.199423 0.472845 13 1 0 -1.394227 -1.199775 -1.185155 14 6 0 -1.349214 0.757564 -0.194969 15 1 0 -1.380888 1.214824 -1.185170 16 1 0 -2.075106 1.222267 0.473273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085654 0.000000 3 C 1.466061 2.204485 0.000000 4 H 2.174099 2.464363 1.089059 0.000000 5 H 2.174353 3.045875 1.095207 1.792901 0.000000 6 C 1.348568 2.133666 2.419240 3.369939 2.764712 7 H 2.133649 2.501787 3.424920 4.286286 3.832364 8 C 2.419068 3.424777 2.746055 3.832215 2.671332 9 H 2.764774 3.832381 2.671570 3.720772 2.162122 10 H 3.369865 4.286286 3.832042 4.915879 3.720589 11 C 2.600411 3.358428 1.813174 2.380618 2.300637 12 H 3.456798 4.212934 2.301024 2.604814 2.460027 13 H 2.827615 3.272149 2.311749 2.558702 3.113918 14 C 2.964363 3.877693 2.721695 3.611599 2.921668 15 H 3.354433 4.092777 3.460086 4.291247 3.861741 16 H 3.900343 4.879251 3.455375 4.322648 3.358601 6 7 8 9 10 6 C 0.000000 7 H 1.085673 0.000000 8 C 1.465876 2.204390 0.000000 9 H 2.174456 3.046058 1.095086 0.000000 10 H 2.174161 2.464639 1.088955 1.793034 0.000000 11 C 2.964707 3.878066 2.723466 2.923020 3.612895 12 H 3.901304 4.880150 3.457806 3.360980 4.324624 13 H 3.354805 4.092969 3.461662 3.863046 4.292158 14 C 2.601443 3.359845 1.815461 2.301815 2.382413 15 H 2.828239 3.273294 2.312936 3.114196 2.559367 16 H 3.457117 4.213886 2.302374 2.460183 2.606290 11 12 13 14 15 11 C 0.000000 12 H 1.090737 0.000000 13 H 1.091267 1.797724 0.000000 14 C 1.500588 2.196179 2.194007 0.000000 15 H 2.194204 3.013165 2.414636 1.091140 0.000000 16 H 2.196351 2.421730 3.013348 1.090604 1.797895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5192913 4.1874984 2.5869688 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1249194319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000001 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) = 0.501140574451E-01 A.U. after 13 cycles NFock= 12 Conv=0.14D-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=1.05D-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=4.22D-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=9.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-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 0.000253160 0.004428518 -0.005507469 2 1 0.002351930 -0.001289583 0.003568878 3 6 -0.059348054 0.018697524 -0.022216042 4 1 -0.001932440 0.001012536 -0.001249177 5 1 0.002300046 -0.001449520 0.000022959 6 6 0.000205840 -0.004450891 -0.005495281 7 1 0.002371491 0.001263189 0.003573704 8 6 -0.059755355 -0.018131932 -0.022261042 9 1 0.002318756 0.001419984 0.000024626 10 1 -0.001961995 -0.000998049 -0.001254367 11 6 0.058490245 -0.019701719 0.026333114 12 1 -0.001062206 0.001783405 -0.001314892 13 1 -0.001001201 0.001786322 0.000361766 14 6 0.058874055 0.019164652 0.026363938 15 1 -0.001025799 -0.001771850 0.000359533 16 1 -0.001078472 -0.001762588 -0.001310249 ------------------------------------------------------------------- Cartesian Forces: Max 0.059755355 RMS 0.019354013 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 = 0.000006794 at pt 67 Maximum DWI gradient std dev = 0.001660142 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09007 # 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 1.240303 -0.680249 -0.300405 2 1 0 1.878220 -1.266575 -0.953391 3 6 0 0.188175 -1.368301 0.468149 4 1 0 0.182241 -2.455175 0.376996 5 1 0 0.137500 -1.085948 1.527231 6 6 0 1.248466 0.666009 -0.300701 7 1 0 1.893321 1.244234 -0.954122 8 6 0 0.205115 1.366957 0.467827 9 1 0 0.150742 1.085824 1.526928 10 1 0 0.211068 2.453628 0.375499 11 6 0 -1.340181 -0.748455 -0.187060 12 1 0 -2.092188 -1.193253 0.468690 13 1 0 -1.396995 -1.193542 -1.183721 14 6 0 -1.332076 0.762863 -0.187243 15 1 0 -1.383740 1.208636 -1.183741 16 1 0 -2.078250 1.216164 0.469133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084945 0.000000 3 C 1.473453 2.210741 0.000000 4 H 2.174565 2.461513 1.090706 0.000000 5 H 2.172791 3.035822 1.097245 1.788806 0.000000 6 C 1.346282 2.134824 2.419455 3.367179 2.764947 7 H 2.134810 2.510855 3.428661 4.287808 3.830114 8 C 2.419266 3.428503 2.735311 3.823280 2.672762 9 H 2.765014 3.830136 2.673040 3.723172 2.171812 10 H 3.367099 4.287802 3.823120 4.908888 3.722969 11 C 2.583872 3.348703 1.774649 2.355593 2.288283 12 H 3.458349 4.218036 2.287072 2.602668 2.470533 13 H 2.828261 3.284116 2.296080 2.553731 3.116972 14 C 2.951697 3.874481 2.698623 3.601013 2.918421 15 H 3.351682 4.101233 3.440969 4.279218 3.863763 16 H 3.898893 4.882747 3.437462 4.312429 3.365835 6 7 8 9 10 6 C 0.000000 7 H 1.084962 0.000000 8 C 1.473277 2.210665 0.000000 9 H 2.172894 3.035999 1.097127 0.000000 10 H 2.174631 2.461808 1.090602 1.788943 0.000000 11 C 2.952069 3.874884 2.700331 2.919792 3.602246 12 H 3.899844 4.883648 3.439808 3.368203 4.314326 13 H 3.352032 4.101421 3.442460 3.865051 4.280056 14 C 2.584850 3.350076 1.776796 2.289418 2.357256 15 H 2.828907 3.285289 2.297217 3.117282 2.554339 16 H 3.458663 4.218983 2.288339 2.470693 2.604046 11 12 13 14 15 11 C 0.000000 12 H 1.092414 0.000000 13 H 1.093007 1.792695 0.000000 14 C 1.511340 2.198729 2.196522 0.000000 15 H 2.196697 3.000249 2.402215 1.092883 0.000000 16 H 2.198878 2.409457 3.000454 1.092285 1.792874 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5415080 4.2382886 2.6055395 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3618588646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000001 0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.399577511774E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-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=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.95D-08 Max=9.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.28D-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 -0.000826823 0.003211089 -0.004730863 2 1 0.002270078 -0.001273448 0.003664363 3 6 -0.055988546 0.017981770 -0.022345646 4 1 -0.002040674 0.000982929 -0.001336788 5 1 0.001821041 -0.001350723 -0.000267719 6 6 -0.000865513 -0.003222084 -0.004717716 7 1 0.002288502 0.001248501 0.003669923 8 6 -0.056438022 -0.017478604 -0.022413390 9 1 0.001838579 0.001327095 -0.000267703 10 1 -0.002070809 -0.000968547 -0.001342331 11 6 0.056009244 -0.017081352 0.025591965 12 1 -0.000615546 0.001755836 -0.001101495 13 1 -0.000566486 0.001780441 0.000526524 14 6 0.056405573 0.016595876 0.025642991 15 1 -0.000589721 -0.001769754 0.000525874 16 1 -0.000630877 -0.001739027 -0.001097989 ------------------------------------------------------------------- Cartesian Forces: Max 0.056438022 RMS 0.018426239 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 = 0.000006508 at pt 29 Maximum DWI gradient std dev = 0.001488584 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35134 # 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 1.239894 -0.679374 -0.301769 2 1 0 1.886601 -1.271330 -0.939659 3 6 0 0.171225 -1.362833 0.461164 4 1 0 0.174489 -2.451616 0.371847 5 1 0 0.143469 -1.090785 1.525980 6 6 0 1.248045 0.665132 -0.302061 7 1 0 1.901769 1.248898 -0.940368 8 6 0 0.188018 1.361636 0.460817 9 1 0 0.156772 1.090581 1.525675 10 1 0 0.203203 2.450121 0.370328 11 6 0 -1.323092 -0.753398 -0.179196 12 1 0 -2.093886 -1.186876 0.465103 13 1 0 -1.398413 -1.187005 -1.181671 14 6 0 -1.314861 0.767663 -0.179360 15 1 0 -1.385240 1.202134 -1.181692 16 1 0 -2.080001 1.209846 0.465558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084226 0.000000 3 C 1.480282 2.216572 0.000000 4 H 2.174785 2.458547 1.092446 0.000000 5 H 2.170731 3.024977 1.099370 1.784615 0.000000 6 C 1.344530 2.136392 2.419647 3.364638 2.764971 7 H 2.136381 2.520274 3.432232 4.289430 3.827351 8 C 2.419443 3.432059 2.724521 3.814314 2.674122 9 H 2.765040 3.827376 2.674441 3.725426 2.181407 10 H 3.364548 4.289416 3.814170 4.901822 3.725200 11 C 2.566983 3.338965 1.736218 2.330310 2.274260 12 H 3.458285 4.221938 2.271938 2.598806 2.477993 13 H 2.827115 3.294996 2.278944 2.546897 3.117376 14 C 2.938652 3.871035 2.675394 3.589673 2.913544 15 H 3.347486 4.108716 3.420615 4.265692 3.863407 16 H 3.896106 4.885161 3.418583 4.300909 3.370640 6 7 8 9 10 6 C 0.000000 7 H 1.084240 0.000000 8 C 1.480120 2.216523 0.000000 9 H 2.170830 3.025136 1.099259 0.000000 10 H 2.174853 2.458859 1.092346 1.784750 0.000000 11 C 2.939059 3.871473 2.677020 2.914934 3.590834 12 H 3.897046 4.886062 3.420821 3.372993 4.302714 13 H 3.347815 4.108899 3.422002 3.864676 4.266446 14 C 2.567889 3.340275 1.738182 2.275330 2.331811 15 H 2.827775 3.296188 2.280004 3.117705 2.547428 16 H 3.458589 4.222872 2.273097 2.478149 2.600072 11 12 13 14 15 11 C 0.000000 12 H 1.094142 0.000000 13 H 1.094826 1.787609 0.000000 14 C 1.521083 2.200553 2.198257 0.000000 15 H 2.198400 2.986884 2.389175 1.094709 0.000000 16 H 2.200669 2.396762 2.987109 1.094022 1.787788 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5654091 4.2914541 2.6245931 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6220835991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000001 0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.304201076621E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.11D-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=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001719485 0.002287613 -0.003953153 2 1 0.002144609 -0.001221017 0.003686754 3 6 -0.051131606 0.016549126 -0.021705103 4 1 -0.002075158 0.000907694 -0.001399833 5 1 0.001367208 -0.001250837 -0.000488093 6 6 -0.001755572 -0.002289529 -0.003939473 7 1 0.002161085 0.001198180 0.003693073 8 6 -0.051610660 -0.016123424 -0.021795896 9 1 0.001382460 0.001232518 -0.000490119 10 1 -0.002104974 -0.000894159 -0.001405630 11 6 0.051907776 -0.014228470 0.024098180 12 1 -0.000226947 0.001678428 -0.000866675 13 1 -0.000193345 0.001732146 0.000630174 14 6 0.052309041 0.013810552 0.024168637 15 1 -0.000214136 -0.001724106 0.000631266 16 1 -0.000240297 -0.001664714 -0.000864107 ------------------------------------------------------------------- Cartesian Forces: Max 0.052309041 RMS 0.016998508 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001430934 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61262 # 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 1.239169 -0.678691 -0.303000 2 1 0 1.895251 -1.276284 -0.924622 3 6 0 0.154503 -1.357435 0.453832 4 1 0 0.165979 -2.448100 0.365968 5 1 0 0.148261 -1.095720 1.523835 6 6 0 1.247307 0.664450 -0.303286 7 1 0 1.910483 1.253763 -0.925304 8 6 0 0.171127 1.356371 0.453449 9 1 0 0.161621 1.095450 1.523519 10 1 0 0.194571 2.446658 0.364424 11 6 0 -1.305983 -0.757816 -0.171188 12 1 0 -2.094296 -1.180268 0.462139 13 1 0 -1.398597 -1.180087 -1.179106 14 6 0 -1.297614 0.771950 -0.171324 15 1 0 -1.385503 1.195247 -1.179120 16 1 0 -2.080460 1.203293 0.462603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083501 0.000000 3 C 1.486602 2.221919 0.000000 4 H 2.174871 2.455434 1.094259 0.000000 5 H 2.168253 3.013224 1.101563 1.780422 0.000000 6 C 1.343166 2.138303 2.419807 3.362312 2.764864 7 H 2.138295 2.530093 3.435671 4.291208 3.824105 8 C 2.419588 3.435485 2.713857 3.805480 2.675631 9 H 2.764934 3.824133 2.675990 3.727827 2.191211 10 H 3.362209 4.291183 3.805354 4.894841 3.727575 11 C 2.549791 3.329320 1.698003 2.304835 2.258785 12 H 3.456733 4.224785 2.255783 2.593355 2.482622 13 H 2.824318 3.305065 2.260544 2.538308 3.115411 14 C 2.925229 3.867442 2.652121 3.577640 2.907286 15 H 3.341876 4.115408 3.399167 4.250690 3.860949 16 H 3.892037 4.886612 3.398892 4.288181 3.373258 6 7 8 9 10 6 C 0.000000 7 H 1.083512 0.000000 8 C 1.486461 2.221902 0.000000 9 H 2.168339 3.013356 1.101462 0.000000 10 H 2.174938 2.455758 1.094166 1.780547 0.000000 11 C 2.925676 3.867918 2.653642 2.908692 3.578715 12 H 3.892964 4.887510 3.400993 3.375586 4.289878 13 H 3.342183 4.115586 3.400426 3.862193 4.251347 14 C 2.550606 3.330542 1.699733 2.259759 2.306142 15 H 2.824981 3.306262 2.261491 3.115736 2.538739 16 H 3.457018 4.225690 2.256804 2.482760 2.594488 11 12 13 14 15 11 C 0.000000 12 H 1.095904 0.000000 13 H 1.096718 1.782605 0.000000 14 C 1.529789 2.201620 2.199152 0.000000 15 H 2.199251 2.973077 2.375370 1.096612 0.000000 16 H 2.201694 2.383601 2.973322 1.095796 1.782775 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5908405 4.3468813 2.6440231 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9041462437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000001 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.217639912150E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=2.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.73D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.96D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002384391 0.001591330 -0.003174632 2 1 0.001980885 -0.001129901 0.003626414 3 6 -0.044723901 0.014358182 -0.020233822 4 1 -0.002026330 0.000784320 -0.001436358 5 1 0.000963625 -0.001160620 -0.000629167 6 6 -0.002422836 -0.001587083 -0.003161066 7 1 0.001994550 0.001109754 0.003633432 8 6 -0.045212034 -0.014022466 -0.020344497 9 1 0.000975872 0.001146733 -0.000633306 10 1 -0.002054745 -0.000772311 -0.001442241 11 6 0.046097916 -0.011156555 0.021806849 12 1 0.000080976 0.001552529 -0.000622488 13 1 0.000094116 0.001641547 0.000668092 14 6 0.046489479 0.010820167 0.021892617 15 1 0.000076475 -0.001634838 0.000670834 16 1 0.000070343 -0.001540788 -0.000620662 ------------------------------------------------------------------- Cartesian Forces: Max 0.046489479 RMS 0.015039821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509031 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87390 # 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 1.238117 -0.678148 -0.304103 2 1 0 1.904403 -1.281489 -0.907802 3 6 0 0.138081 -1.352238 0.446129 4 1 0 0.156606 -2.444742 0.359070 5 1 0 0.152025 -1.101035 1.520874 6 6 0 1.246238 0.663909 -0.304384 7 1 0 1.919693 1.258878 -0.908450 8 6 0 0.154511 1.351289 0.445699 9 1 0 0.165435 1.100707 1.520536 10 1 0 0.185069 2.443351 0.357499 11 6 0 -1.288913 -0.761649 -0.163025 12 1 0 -2.093518 -1.173359 0.459880 13 1 0 -1.397678 -1.172642 -1.176114 14 6 0 -1.280391 0.775666 -0.163125 15 1 0 -1.384659 1.187834 -1.176113 16 1 0 -2.079725 1.196439 0.460352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082779 0.000000 3 C 1.492422 2.226663 0.000000 4 H 2.174929 2.452124 1.096124 0.000000 5 H 2.165403 3.000310 1.103800 1.776333 0.000000 6 C 1.342081 2.140530 2.419944 3.360235 2.764760 7 H 2.140526 2.540413 3.439034 4.293236 3.820400 8 C 2.419715 3.438839 2.703577 3.797020 2.677667 9 H 2.764829 3.820431 2.678065 3.730856 2.201783 10 H 3.360117 4.293196 3.796914 4.888176 3.730577 11 C 2.532341 3.319968 1.660173 2.279234 2.242098 12 H 3.453794 4.226773 2.238798 2.586433 2.484633 13 H 2.819990 3.314752 2.241090 2.528009 3.111343 14 C 2.911414 3.863851 2.628921 3.564923 2.899944 15 H 3.334853 4.121587 3.376740 4.234134 3.856690 16 H 3.886713 4.887253 3.378552 4.274299 3.373989 6 7 8 9 10 6 C 0.000000 7 H 1.082786 0.000000 8 C 1.492308 2.226686 0.000000 9 H 2.165470 3.000402 1.103714 0.000000 10 H 2.174991 2.452453 1.096044 1.776439 0.000000 11 C 2.911904 3.864367 2.630309 2.901357 3.565893 12 H 3.887623 4.888145 3.380485 3.376275 4.275866 13 H 3.335135 4.121758 3.377840 3.857896 4.234675 14 C 2.533041 3.321076 1.661612 2.242940 2.280307 15 H 2.820643 3.315936 2.241882 3.111639 2.528307 16 H 3.454046 4.227631 2.239643 2.484732 2.587404 11 12 13 14 15 11 C 0.000000 12 H 1.097682 0.000000 13 H 1.098679 1.777827 0.000000 14 C 1.537338 2.201818 2.199047 0.000000 15 H 2.199090 2.958747 2.360513 1.098589 0.000000 16 H 2.201838 2.369838 2.959013 1.097592 1.777978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6176237 4.4044874 2.6636790 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2065190185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000001 0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.142731386062E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=8.61D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.17D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.37D-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 -0.002769882 0.001059034 -0.002380598 2 1 0.001779581 -0.000992483 0.003463933 3 6 -0.036675744 0.011355509 -0.017863017 4 1 -0.001881840 0.000610178 -0.001443440 5 1 0.000629225 -0.001088871 -0.000685196 6 6 -0.002814305 -0.001052245 -0.002368078 7 1 0.001789488 0.000975530 0.003471444 8 6 -0.037140803 -0.011118487 -0.017985204 9 1 0.000638212 0.001078358 -0.000691127 10 1 -0.001907447 -0.000600239 -0.001449110 11 6 0.038442619 -0.007873141 0.018656530 12 1 0.000290580 0.001374563 -0.000378480 13 1 0.000276094 0.001502594 0.000638469 14 6 0.038799333 0.007629230 0.018748672 15 1 0.000261910 -0.001495887 0.000642429 16 1 0.000282976 -0.001363644 -0.000377228 ------------------------------------------------------------------- Cartesian Forces: Max 0.038799333 RMS 0.012508308 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 = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813905 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13516 # 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 1.236697 -0.677706 -0.305062 2 1 0 1.914534 -1.287021 -0.888300 3 6 0 0.122092 -1.347486 0.437968 4 1 0 0.146146 -2.441750 0.350543 5 1 0 0.154963 -1.107301 1.517123 6 6 0 1.244794 0.663470 -0.305338 7 1 0 1.929873 1.264317 -0.888904 8 6 0 0.138304 1.346630 0.437476 9 1 0 0.168416 1.106917 1.516749 10 1 0 0.174469 2.440411 0.348940 11 6 0 -1.271992 -0.764741 -0.154672 12 1 0 -2.091630 -1.166011 0.458498 13 1 0 -1.395819 -1.164399 -1.172764 14 6 0 -1.263308 0.778660 -0.154726 15 1 0 -1.382873 1.179634 -1.172738 16 1 0 -2.077872 1.189159 0.458978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082078 0.000000 3 C 1.497679 2.230581 0.000000 4 H 2.175080 2.448536 1.098015 0.000000 5 H 2.162189 2.985708 1.106050 1.772496 0.000000 6 C 1.341201 2.143085 2.420104 3.358512 2.764910 7 H 2.143086 2.551385 3.442408 4.295678 3.816261 8 C 2.419870 3.442208 2.694165 3.789386 2.680988 9 H 2.764978 3.816298 2.681419 3.735448 2.214259 10 H 3.358378 4.295619 3.789304 4.882243 3.735143 11 C 2.514700 3.311335 1.623048 2.253602 2.224510 12 H 3.449526 4.228222 2.221243 2.578140 2.484212 13 H 2.814235 3.324815 2.220818 2.515899 3.105427 14 C 2.897176 3.860551 2.605977 3.551465 2.891958 15 H 3.326368 4.127734 3.353450 4.215769 3.851021 16 H 3.880118 4.887324 3.357805 4.259286 3.373270 6 7 8 9 10 6 C 0.000000 7 H 1.082081 0.000000 8 C 1.497598 2.230645 0.000000 9 H 2.162230 2.985745 1.105984 0.000000 10 H 2.175130 2.448856 1.097954 1.772574 0.000000 11 C 2.897706 3.861103 2.607195 2.893359 3.552305 12 H 3.881002 4.888198 3.359526 3.375486 4.260691 13 H 3.326615 4.127889 3.354351 3.852167 4.216164 14 C 2.515259 3.312293 1.624134 2.225178 2.254395 15 H 2.814860 3.325961 2.221409 3.105661 2.516024 16 H 3.449730 4.229002 2.221868 2.484241 2.578911 11 12 13 14 15 11 C 0.000000 12 H 1.099455 0.000000 13 H 1.100714 1.773464 0.000000 14 C 1.543425 2.200888 2.197598 0.000000 15 H 2.197578 2.943692 2.344069 1.100647 0.000000 16 H 2.200848 2.355210 2.943979 1.099389 1.773588 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6454686 4.4641796 2.6832719 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5268437402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000002 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) = 0.825165643775E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002789250 0.000635411 -0.001538434 2 1 0.001533482 -0.000791973 0.003162312 3 6 -0.026937615 0.007500883 -0.014535458 4 1 -0.001622363 0.000384135 -0.001415648 5 1 0.000379349 -0.001043480 -0.000652862 6 6 -0.002841277 -0.000630684 -0.001528295 7 1 0.001538585 0.000778613 0.003169851 8 6 -0.027331691 -0.007364647 -0.014653393 9 1 0.000385436 0.001035177 -0.000659729 10 1 -0.001643223 -0.000376592 -0.001420587 11 6 0.028811981 -0.004442214 0.014592900 12 1 0.000386320 0.001133416 -0.000143663 13 1 0.000332291 0.001299304 0.000542777 14 6 0.029095068 0.004296596 0.014676042 15 1 0.000321418 -0.001291499 0.000547077 16 1 0.000381489 -0.001122446 -0.000142889 ------------------------------------------------------------------- Cartesian Forces: Max 0.029095068 RMS 0.009376061 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002626998 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 3.39638 # 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 1.234841 -0.677346 -0.305771 2 1 0 1.926762 -1.292933 -0.864209 3 6 0 0.106893 -1.343785 0.429093 4 1 0 0.134135 -2.439628 0.338852 5 1 0 0.157427 -1.115965 1.512493 6 6 0 1.242897 0.663111 -0.306041 7 1 0 1.942127 1.270126 -0.864755 8 6 0 0.122866 1.342993 0.428525 9 1 0 0.170922 1.115516 1.512067 10 1 0 0.162311 2.438338 0.337213 11 6 0 -1.255551 -0.766723 -0.146037 12 1 0 -2.088683 -1.158006 0.458451 13 1 0 -1.393356 -1.154848 -1.169080 14 6 0 -1.246704 0.780575 -0.146041 15 1 0 -1.380487 1.170157 -1.169023 16 1 0 -2.074955 1.181249 0.458935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081460 0.000000 3 C 1.502143 2.233191 0.000000 4 H 2.175483 2.444540 1.099889 0.000000 5 H 2.158539 2.968262 1.108246 1.769197 0.000000 6 C 1.340481 2.146003 2.420446 3.357414 2.765940 7 H 2.146011 2.563105 3.445963 4.298811 3.811810 8 C 2.420216 3.445766 2.686826 3.783700 2.687499 9 H 2.766010 3.811862 2.687954 3.743906 2.231522 10 H 3.357266 4.298730 3.783645 4.878047 3.743578 11 C 2.497109 3.304510 1.587460 2.228218 2.206625 12 H 3.443963 4.229827 2.203618 2.568614 2.481488 13 H 2.807264 3.336945 2.200137 2.501549 3.097946 14 C 2.882552 3.858249 2.583778 3.537165 2.884299 15 H 3.316385 4.134927 3.329591 4.195033 3.844744 16 H 3.872196 4.887334 3.337238 4.243259 3.372048 6 7 8 9 10 6 C 0.000000 7 H 1.081458 0.000000 8 C 1.502097 2.233292 0.000000 9 H 2.158546 2.968225 1.108205 0.000000 10 H 2.175517 2.444829 1.099852 1.769241 0.000000 11 C 2.883101 3.858815 2.584774 2.885646 3.537835 12 H 3.873028 4.888162 3.338689 3.374140 4.244451 13 H 3.316571 4.135041 3.330237 3.845786 4.195236 14 C 2.497501 3.305276 1.588132 2.207073 2.228685 15 H 2.807842 3.338014 2.200478 3.098080 2.501451 16 H 3.444097 4.230485 2.203975 2.481405 2.569134 11 12 13 14 15 11 C 0.000000 12 H 1.101189 0.000000 13 H 1.102837 1.769844 0.000000 14 C 1.547323 2.198280 2.194078 0.000000 15 H 2.193994 2.927551 2.325040 1.102798 0.000000 16 H 2.198183 2.339296 2.927860 1.101153 1.769931 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6735247 4.5255215 2.7019535 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8578517868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= 0.000334 0.000001 0.000501 Rot= 1.000000 0.000002 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) = 0.399715456524E-02 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.99D-05 Max=2.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.68D-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=8.90D-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 -0.002269292 0.000272515 -0.000583773 2 1 0.001215013 -0.000493055 0.002647693 3 6 -0.015731381 0.002866421 -0.010282482 4 1 -0.001214521 0.000114263 -0.001340813 5 1 0.000225564 -0.001030944 -0.000535187 6 6 -0.002326701 -0.000276013 -0.000577909 7 1 0.001214228 0.000483528 0.002654245 8 6 -0.015990132 -0.002820934 -0.010371293 9 1 0.000230024 0.001023722 -0.000541448 10 1 -0.001227871 -0.000109197 -0.001344095 11 6 0.017274197 -0.001146892 0.009649132 12 1 0.000353905 0.000806239 0.000069509 13 1 0.000235608 0.000997641 0.000391167 14 6 0.017433150 0.001096328 0.009701163 15 1 0.000227418 -0.000988349 0.000394347 16 1 0.000350790 -0.000795274 0.000069743 ------------------------------------------------------------------- Cartesian Forces: Max 0.017433150 RMS 0.005713438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005018945 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 = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65731 # 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 1.232643 -0.677082 -0.305592 2 1 0 1.944163 -1.298595 -0.831329 3 6 0 0.093928 -1.343339 0.418711 4 1 0 0.120022 -2.440136 0.318895 5 1 0 0.160343 -1.132109 1.506549 6 6 0 1.240625 0.662832 -0.305858 7 1 0 1.959488 1.275650 -0.831804 8 6 0 0.109680 1.342561 0.418060 9 1 0 0.173910 1.131548 1.506055 10 1 0 0.148076 2.438893 0.317230 11 6 0 -1.241253 -0.766711 -0.137000 12 1 0 -2.084797 -1.149359 0.461385 13 1 0 -1.391939 -1.143294 -1.164867 14 6 0 -1.232293 0.780554 -0.136966 15 1 0 -1.379176 1.158751 -1.164781 16 1 0 -2.071111 1.172759 0.461864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081175 0.000000 3 C 1.505053 2.233377 0.000000 4 H 2.176296 2.440004 1.101638 0.000000 5 H 2.154236 2.945404 1.110144 1.767225 0.000000 6 C 1.339939 2.149019 2.421702 3.357749 2.770134 7 H 2.149038 2.574291 3.450102 4.302883 3.808165 8 C 2.421503 3.449929 2.685946 3.784010 2.703953 9 H 2.770221 3.808248 2.704400 3.764197 2.263698 10 H 3.357603 4.302783 3.783981 4.879110 3.763866 11 C 2.481253 3.303312 1.556927 2.204826 2.190717 12 H 3.437544 4.233899 2.187760 2.558835 2.476555 13 H 2.800739 3.356329 2.180720 2.483822 3.089687 14 C 2.868632 3.859388 2.564871 3.522699 2.880774 15 H 3.306068 4.146604 3.307255 4.171435 3.841115 16 H 3.863378 4.889005 3.319640 4.227826 3.373896 6 7 8 9 10 6 C 0.000000 7 H 1.081170 0.000000 8 C 1.505033 2.233479 0.000000 9 H 2.154206 2.945274 1.110129 0.000000 10 H 2.176303 2.440211 1.101629 1.767236 0.000000 11 C 2.869115 3.859887 2.565567 2.881961 3.523131 12 H 3.864082 4.889708 3.320733 3.375741 4.228718 13 H 3.306113 4.146599 3.307565 3.841954 4.171369 14 C 2.481472 3.303844 1.557175 2.190918 2.204949 15 H 2.801256 3.357263 2.180794 3.089689 2.483469 16 H 3.437589 4.234370 2.187830 2.476319 2.559063 11 12 13 14 15 11 C 0.000000 12 H 1.102747 0.000000 13 H 1.105003 1.767706 0.000000 14 C 1.547291 2.193023 2.187066 0.000000 15 H 2.186952 2.910273 2.302081 1.104994 0.000000 16 H 2.192908 2.322158 2.910606 1.102741 1.767751 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6971274 4.5843814 2.7155874 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1563618624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= 0.000474 0.000002 0.000621 Rot= 1.000000 0.000002 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) = 0.165215115550E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.33D-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 -0.000869513 -0.000056129 0.000585381 2 1 0.000735244 -0.000040328 0.001784066 3 6 -0.004731439 -0.001783809 -0.005677152 4 1 -0.000621736 -0.000130346 -0.001186226 5 1 0.000155517 -0.001037948 -0.000373169 6 6 -0.000920476 0.000036871 0.000584515 7 1 0.000728222 0.000034762 0.001787429 8 6 -0.004802590 0.001772553 -0.005709781 9 1 0.000160926 0.001031255 -0.000376636 10 1 -0.000624594 0.000133038 -0.001186334 11 6 0.005243935 0.000937129 0.004418661 12 1 0.000195326 0.000372029 0.000235753 13 1 -0.000042928 0.000544734 0.000228388 14 6 0.005251194 -0.000914649 0.004421359 15 1 -0.000049176 -0.000535484 0.000228720 16 1 0.000192087 -0.000363678 0.000235027 ------------------------------------------------------------------- Cartesian Forces: Max 0.005709781 RMS 0.002186411 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 = 0.000006305 at pt 33 Maximum DWI gradient std dev = 0.014500600 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 3.91521 # 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 1.232475 -0.676989 -0.301827 2 1 0 1.967081 -1.298991 -0.794746 3 6 0 0.088432 -1.351428 0.406356 4 1 0 0.108930 -2.447118 0.282076 5 1 0 0.164399 -1.165875 1.498959 6 6 0 1.240340 0.662669 -0.302105 7 1 0 1.982215 1.275828 -0.795209 8 6 0 0.104132 1.350609 0.405669 9 1 0 0.178187 1.165116 1.498407 10 1 0 0.137033 2.445896 0.280467 11 6 0 -1.236475 -0.764912 -0.129023 12 1 0 -2.081307 -1.143689 0.471454 13 1 0 -1.399372 -1.133647 -1.159352 14 6 0 -1.227564 0.778862 -0.129012 15 1 0 -1.386762 1.149369 -1.159284 16 1 0 -2.067722 1.167262 0.471883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081435 0.000000 3 C 1.505067 2.230408 0.000000 4 H 2.176386 2.435255 1.102907 0.000000 5 H 2.150030 2.920354 1.110847 1.767899 0.000000 6 C 1.339681 2.149176 2.425984 3.360377 2.782994 7 H 2.149192 2.574863 3.454366 4.304656 3.811768 8 C 2.425873 3.454266 2.702083 3.799741 2.744378 9 H 2.783113 3.811891 2.744745 3.812151 2.331032 10 H 3.360278 4.304571 3.799720 4.893095 3.811871 11 C 2.476551 3.315297 1.544671 2.192928 2.184844 12 H 3.434665 4.244623 2.180633 2.555765 2.469708 13 H 2.805441 3.390174 2.170814 2.465339 3.084321 14 C 2.863766 3.868647 2.560586 3.515986 2.893070 15 H 3.306239 4.168407 3.298698 4.153232 3.851326 16 H 3.858910 4.895548 3.316187 4.223457 3.388330 6 7 8 9 10 6 C 0.000000 7 H 1.081430 0.000000 8 C 1.505049 2.230447 0.000000 9 H 2.149992 2.920179 1.110841 0.000000 10 H 2.176367 2.435330 1.102910 1.767899 0.000000 11 C 2.864011 3.868900 2.560967 2.893926 3.516176 12 H 3.859360 4.895988 3.316926 3.389768 4.224053 13 H 3.306010 4.168128 3.298688 3.851842 4.152920 14 C 2.476694 3.315641 1.544731 2.184908 2.192898 15 H 2.805939 3.390951 2.170793 3.084255 2.464917 16 H 3.434669 4.244914 2.180586 2.469385 2.555874 11 12 13 14 15 11 C 0.000000 12 H 1.103533 0.000000 13 H 1.106381 1.767671 0.000000 14 C 1.543800 2.187609 2.179176 0.000000 15 H 2.179104 2.898242 2.283050 1.106381 0.000000 16 H 2.187546 2.310991 2.898586 1.103537 1.767691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6961875 4.6136045 2.7083356 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2163117558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= 0.000490 0.000001 0.000345 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) = 0.585738056230E-03 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.66D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.91D-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=9.40D-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 0.000639254 -0.000160620 0.001533765 2 1 0.000263224 0.000238911 0.000836403 3 6 -0.000445745 -0.003137608 -0.003415746 4 1 -0.000155432 -0.000053991 -0.000940743 5 1 0.000064801 -0.000933881 -0.000337010 6 6 0.000611740 0.000133551 0.001528057 7 1 0.000256392 -0.000240977 0.000835187 8 6 -0.000431681 0.003125021 -0.003417092 9 1 0.000072397 0.000928999 -0.000337088 10 1 -0.000153902 0.000055415 -0.000938415 11 6 -0.000120485 0.000324087 0.001849898 12 1 0.000077350 0.000071500 0.000305445 13 1 -0.000300797 0.000152644 0.000178663 14 6 -0.000147414 -0.000288067 0.001837121 15 1 -0.000304138 -0.000146200 0.000177669 16 1 0.000074436 -0.000068785 0.000303886 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417092 RMS 0.001134784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029705394 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 = 0.25034 NET REACTION COORDINATE UP TO THIS POINT = 4.16555 # 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 1.235339 -0.676914 -0.295208 2 1 0 1.984756 -1.295150 -0.770602 3 6 0 0.087180 -1.362230 0.393910 4 1 0 0.104491 -2.455081 0.241356 5 1 0 0.166375 -1.204307 1.490602 6 6 0 1.243122 0.662511 -0.295509 7 1 0 1.999692 1.271790 -0.771133 8 6 0 0.102943 1.361380 0.393224 9 1 0 0.180502 1.203382 1.490019 10 1 0 0.132725 2.453850 0.239851 11 6 0 -1.238261 -0.764351 -0.122866 12 1 0 -2.078239 -1.141504 0.486087 13 1 0 -1.415111 -1.129580 -1.152591 14 6 0 -1.229417 0.778419 -0.122891 15 1 0 -1.402594 1.145569 -1.152556 16 1 0 -2.064751 1.165149 0.486450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081592 0.000000 3 C 1.504264 2.227416 0.000000 4 H 2.174533 2.429999 1.103583 0.000000 5 H 2.147078 2.903069 1.110831 1.768865 0.000000 6 C 1.339447 2.146664 2.431270 3.362155 2.799033 7 H 2.146669 2.566983 3.457323 4.301916 3.821982 8 C 2.431235 3.457291 2.723656 3.819482 2.791239 9 H 2.799148 3.822094 2.791511 3.866431 2.407731 10 H 3.362103 4.301865 3.819461 4.909013 3.866216 11 C 2.481138 3.330038 1.543150 2.189568 2.183997 12 H 3.435996 4.255679 2.178591 2.559236 2.459937 13 H 2.822216 3.425263 2.168564 2.451373 3.081096 14 C 2.867527 3.879449 2.565714 3.516747 2.912525 15 H 3.318913 4.192509 3.301520 4.144753 3.869091 16 H 3.859376 4.902220 3.320695 4.227499 3.405961 6 7 8 9 10 6 C 0.000000 7 H 1.081590 0.000000 8 C 1.504254 2.227422 0.000000 9 H 2.147048 2.902919 1.110828 0.000000 10 H 2.174510 2.430005 1.103586 1.768862 0.000000 11 C 2.867578 3.879492 2.565913 2.913118 3.516815 12 H 3.859638 4.902460 3.321236 3.407093 4.227951 13 H 3.318491 4.192012 3.301350 3.869377 4.144353 14 C 2.481267 3.330282 1.543180 2.184020 2.189540 15 H 2.822709 3.425925 2.168559 3.081028 2.451040 16 H 3.436005 4.255888 2.178554 2.459629 2.559387 11 12 13 14 15 11 C 0.000000 12 H 1.103916 0.000000 13 H 1.106798 1.767808 0.000000 14 C 1.542795 2.185739 2.176057 0.000000 15 H 2.176020 2.893502 2.275183 1.106797 0.000000 16 H 2.185708 2.306693 2.893832 1.103920 1.767817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6808740 4.6165358 2.6886691 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1091990602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= 0.000104 -0.000001 -0.000151 Rot= 1.000000 -0.000001 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139644961564E-03 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=9.01D-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=5.32D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.88D-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=9.43D-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 0.000779445 -0.000072320 0.001579897 2 1 0.000218930 0.000128459 0.000457973 3 6 -0.000201456 -0.002407033 -0.002749583 4 1 -0.000065579 0.000062631 -0.000737149 5 1 0.000010011 -0.000742351 -0.000327050 6 6 0.000766077 0.000054745 0.001574282 7 1 0.000215784 -0.000130283 0.000456158 8 6 -0.000183618 0.002400853 -0.002749261 9 1 0.000017404 0.000739449 -0.000326307 10 1 -0.000065651 -0.000061267 -0.000735334 11 6 -0.000512237 0.000008938 0.001325197 12 1 0.000088166 0.000042878 0.000276293 13 1 -0.000315124 0.000067025 0.000181075 14 6 -0.000522254 0.000012901 0.001318191 15 1 -0.000316336 -0.000062346 0.000180433 16 1 0.000086438 -0.000042278 0.000275186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749583 RMS 0.000916958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000484 at pt 71 Maximum DWI gradient std dev = 0.025177290 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 = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42617 # 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 1.239191 -0.676796 -0.287750 2 1 0 2.001070 -1.291355 -0.749023 3 6 0 0.086150 -1.372498 0.380860 4 1 0 0.101180 -2.461578 0.199719 5 1 0 0.167209 -1.242887 1.481147 6 6 0 1.246924 0.662325 -0.288077 7 1 0 2.015864 1.267816 -0.749626 8 6 0 0.101999 1.371630 0.380179 9 1 0 0.181730 1.241842 1.480541 10 1 0 0.129511 2.460346 0.198303 11 6 0 -1.241005 -0.764112 -0.116821 12 1 0 -2.074517 -1.139449 0.502738 13 1 0 -1.433753 -1.126882 -1.144800 14 6 0 -1.232192 0.778267 -0.116872 15 1 0 -1.421270 1.143125 -1.144791 16 1 0 -2.061092 1.163119 0.503042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082088 0.000000 3 C 1.503511 2.224891 0.000000 4 H 2.172129 2.424689 1.104144 0.000000 5 H 2.144435 2.887742 1.110855 1.769639 0.000000 6 C 1.339144 2.144312 2.436263 3.362952 2.815275 7 H 2.144310 2.559213 3.460210 4.298331 3.833732 8 C 2.436264 3.460211 2.744174 3.837454 2.837619 9 H 2.815360 3.833802 2.837817 3.919479 2.484772 10 H 3.362930 4.298304 3.837434 4.922006 3.919317 11 C 2.487612 3.344954 1.542453 2.187019 2.183070 12 H 3.437962 4.266192 2.176614 2.563885 2.448126 13 H 2.842840 3.461459 2.167503 2.438271 3.077683 14 C 2.873002 3.890621 2.571294 3.517770 2.932073 15 H 3.335368 4.218499 3.305795 4.137565 3.887398 16 H 3.860377 4.908490 3.324896 4.231531 3.422117 6 7 8 9 10 6 C 0.000000 7 H 1.082088 0.000000 8 C 1.503507 2.224886 0.000000 9 H 2.144408 2.887623 1.110854 0.000000 10 H 2.172108 2.424670 1.104146 1.769636 0.000000 11 C 2.872950 3.890549 2.571394 2.932507 3.517776 12 H 3.860537 4.908620 3.325321 3.423053 4.231896 13 H 3.334856 4.217890 3.305550 3.887551 4.137140 14 C 2.487724 3.345132 1.542468 2.183072 2.186998 15 H 2.843305 3.462022 2.167509 3.077616 2.438010 16 H 3.437970 4.266346 2.176589 2.447846 2.564061 11 12 13 14 15 11 C 0.000000 12 H 1.104298 0.000000 13 H 1.107020 1.767801 0.000000 14 C 1.542404 2.184276 2.174133 0.000000 15 H 2.174113 2.889848 2.270041 1.107018 0.000000 16 H 2.184260 2.302606 2.890163 1.104301 1.767802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664209 4.6144522 2.6679040 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9854944440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= -0.000043 0.000000 -0.000223 Rot= 1.000000 -0.000002 -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) = -0.716743454348E-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=8.96D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-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 0.000647913 -0.000065103 0.001281157 2 1 0.000156899 0.000087639 0.000345222 3 6 -0.000144245 -0.001725548 -0.002147596 4 1 -0.000044559 0.000124804 -0.000555435 5 1 -0.000003205 -0.000566740 -0.000315206 6 6 0.000642853 0.000055119 0.001277435 7 1 0.000155340 -0.000088865 0.000344075 8 6 -0.000127888 0.001722747 -0.002147291 9 1 0.000003020 0.000565169 -0.000314485 10 1 -0.000045782 -0.000123571 -0.000554405 11 6 -0.000454141 -0.000021663 0.001010043 12 1 0.000091628 0.000038060 0.000214023 13 1 -0.000255645 0.000047954 0.000171576 14 6 -0.000456764 0.000032929 0.001006395 15 1 -0.000256046 -0.000044676 0.000171101 16 1 0.000090622 -0.000038255 0.000213390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147596 RMS 0.000705114 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 = 0.033022431 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68743 # 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 1.243276 -0.676660 -0.280115 2 1 0 2.017023 -1.287887 -0.727096 3 6 0 0.085119 -1.382094 0.367553 4 1 0 0.098042 -2.466637 0.158058 5 1 0 0.167770 -1.280993 1.470774 6 6 0 1.250983 0.662138 -0.280459 7 1 0 2.031724 1.264180 -0.727747 8 6 0 0.101065 1.381219 0.366877 9 1 0 0.182710 1.279867 1.470150 10 1 0 0.126438 2.465412 0.156702 11 6 0 -1.243948 -0.763884 -0.110753 12 1 0 -2.070348 -1.137405 0.519988 13 1 0 -1.453155 -1.124535 -1.136439 14 6 0 -1.235145 0.778099 -0.110821 15 1 0 -1.440678 1.141011 -1.136450 16 1 0 -2.056962 1.161073 0.520243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082624 0.000000 3 C 1.502810 2.222473 0.000000 4 H 2.169695 2.419801 1.104667 0.000000 5 H 2.141855 2.872354 1.110923 1.770266 0.000000 6 C 1.338820 2.142172 2.440911 3.363155 2.831241 7 H 2.142168 2.552110 3.462907 4.294505 3.845221 8 C 2.440924 3.462918 2.763359 3.853519 2.882778 9 H 2.831294 3.845252 2.882930 3.970523 2.560904 10 H 3.363146 4.294492 3.853501 4.932131 3.970396 11 C 2.494509 3.359820 1.541876 2.184620 2.182105 12 H 3.439848 4.276034 2.174660 2.569001 2.435937 13 H 2.864371 3.498054 2.166707 2.425525 3.073994 14 C 2.878811 3.901883 2.576504 3.518238 2.951182 15 H 3.352737 4.245329 3.310007 4.130198 3.905231 16 H 3.861270 4.914327 3.328592 4.235033 3.437532 6 7 8 9 10 6 C 0.000000 7 H 1.082625 0.000000 8 C 1.502809 2.222464 0.000000 9 H 2.141829 2.872256 1.110924 0.000000 10 H 2.169679 2.419778 1.104668 1.770262 0.000000 11 C 2.878719 3.901763 2.576559 2.951530 3.518216 12 H 3.861388 4.914413 3.328955 3.438355 4.235344 13 H 3.352203 4.244687 3.309737 3.905318 4.129776 14 C 2.494606 3.359956 1.541883 2.182099 2.184606 15 H 2.864800 3.498541 2.166716 3.073928 2.425311 16 H 3.439849 4.276150 2.174641 2.435686 2.569182 11 12 13 14 15 11 C 0.000000 12 H 1.104667 0.000000 13 H 1.107189 1.767722 0.000000 14 C 1.542008 2.182806 2.172426 0.000000 15 H 2.172414 2.886425 2.265580 1.107187 0.000000 16 H 2.182798 2.298518 2.886725 1.104669 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): 4.6536816 4.6108800 2.6477340 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8649274112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= -0.000073 0.000000 -0.000201 Rot= 1.000000 -0.000001 -0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115202253420E-02 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=8.90D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.38D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.63D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.48D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468796 -0.000071063 0.000958787 2 1 0.000091075 0.000069546 0.000268644 3 6 -0.000097757 -0.001208393 -0.001581331 4 1 -0.000030511 0.000161208 -0.000394951 5 1 -0.000007823 -0.000418081 -0.000294043 6 6 0.000467844 0.000065373 0.000957198 7 1 0.000090232 -0.000070182 0.000268144 8 6 -0.000084870 0.001207297 -0.001581245 9 1 -0.000003078 0.000417348 -0.000293545 10 1 -0.000032330 -0.000160327 -0.000394453 11 6 -0.000330489 -0.000036201 0.000744456 12 1 0.000085041 0.000030825 0.000149655 13 1 -0.000185045 0.000037474 0.000150613 14 6 -0.000330296 0.000041800 0.000742522 15 1 -0.000185203 -0.000035271 0.000150239 16 1 0.000084412 -0.000031352 0.000149311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581331 RMS 0.000516004 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 = 0.045053089 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.94874 # 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 1.247316 -0.676517 -0.272392 2 1 0 2.032503 -1.284630 -0.704702 3 6 0 0.084092 -1.391267 0.354106 4 1 0 0.095012 -2.470499 0.116304 5 1 0 0.168231 -1.319053 1.459582 6 6 0 1.255013 0.661952 -0.272743 7 1 0 2.047146 1.260761 -0.705373 8 6 0 0.100138 1.390390 0.353432 9 1 0 0.183599 1.317878 1.458941 10 1 0 0.123454 2.469283 0.114984 11 6 0 -1.246853 -0.763664 -0.104648 12 1 0 -2.065798 -1.135422 0.537371 13 1 0 -1.472645 -1.122314 -1.127685 14 6 0 -1.238049 0.777923 -0.104729 15 1 0 -1.460163 1.139012 -1.127711 16 1 0 -2.052437 1.159069 0.537586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083150 0.000000 3 C 1.502151 2.220080 0.000000 4 H 2.167316 2.415410 1.105174 0.000000 5 H 2.139394 2.856715 1.111022 1.770758 0.000000 6 C 1.338491 2.140154 2.445344 3.362917 2.847178 7 H 2.140151 2.545433 3.465449 4.290487 3.856526 8 C 2.445358 3.465461 2.781703 3.868167 2.927334 9 H 2.847212 3.856533 2.927461 4.020239 2.636975 10 H 3.362913 4.290480 3.868149 4.939864 4.020129 11 C 2.501322 3.374262 1.541348 2.182363 2.181223 12 H 3.441371 4.284983 2.172802 2.574651 2.423856 13 H 2.885905 3.534307 2.165980 2.413019 3.070037 14 C 2.884535 3.912877 2.581467 3.518260 2.970185 15 H 3.370186 4.272200 3.314033 4.122464 3.922733 16 H 3.861840 4.919520 3.332062 4.238252 3.452902 6 7 8 9 10 6 C 0.000000 7 H 1.083151 0.000000 8 C 1.502150 2.220071 0.000000 9 H 2.139369 2.856629 1.111024 0.000000 10 H 2.167304 2.415389 1.105175 1.770755 0.000000 11 C 2.884436 3.912748 2.581504 2.970491 3.518227 12 H 3.861946 4.919595 3.332392 3.453658 4.238530 13 H 3.369666 4.271572 3.313764 3.922794 4.122054 14 C 2.501407 3.374376 1.541353 2.181215 2.182353 15 H 2.886302 3.534743 2.165990 3.069970 2.412832 16 H 3.441364 4.285075 2.172786 2.423627 2.574830 11 12 13 14 15 11 C 0.000000 12 H 1.105018 0.000000 13 H 1.107347 1.767601 0.000000 14 C 1.541612 2.181364 2.170801 0.000000 15 H 2.170791 2.883113 2.261360 1.107345 0.000000 16 H 2.181360 2.294530 2.883400 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): 4.6416564 4.6071060 2.6283560 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7488451036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 -0.000001 -0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.146101914231E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=1.97D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.48D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289720 -0.000078886 0.000665723 2 1 0.000031879 0.000056845 0.000196927 3 6 -0.000054324 -0.000807494 -0.001061106 4 1 -0.000018671 0.000187185 -0.000252952 5 1 -0.000011136 -0.000290321 -0.000272748 6 6 0.000290361 0.000075787 0.000665457 7 1 0.000031298 -0.000056981 0.000196829 8 6 -0.000045266 0.000807077 -0.001061173 9 1 -0.000007842 0.000290056 -0.000272486 10 1 -0.000020829 -0.000186672 -0.000252726 11 6 -0.000200084 -0.000049161 0.000507533 12 1 0.000075143 0.000024025 0.000090649 13 1 -0.000117829 0.000029415 0.000126693 14 6 -0.000199152 0.000051816 0.000506490 15 1 -0.000117960 -0.000028042 0.000126404 16 1 0.000074695 -0.000024648 0.000090486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061173 RMS 0.000351119 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 = 0.066075650 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.21005 # 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 1.251163 -0.676372 -0.264585 2 1 0 2.047314 -1.281498 -0.682067 3 6 0 0.083083 -1.400191 0.340585 4 1 0 0.092102 -2.473292 0.074357 5 1 0 0.168612 -1.357403 1.447594 6 6 0 1.258858 0.661768 -0.264935 7 1 0 2.061918 1.257474 -0.682736 8 6 0 0.099229 1.399315 0.339911 9 1 0 0.184412 1.356201 1.446937 10 1 0 0.120573 2.472087 0.073053 11 6 0 -1.249586 -0.763460 -0.098515 12 1 0 -2.060869 -1.133489 0.554701 13 1 0 -1.491920 -1.120148 -1.118620 14 6 0 -1.240779 0.777755 -0.098607 15 1 0 -1.479433 1.137059 -1.118660 16 1 0 -2.047528 1.157103 0.554881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083663 0.000000 3 C 1.501518 2.217681 0.000000 4 H 2.165000 2.411515 1.105669 0.000000 5 H 2.137119 2.840905 1.111133 1.771113 0.000000 6 C 1.338162 2.138211 2.449648 3.362297 2.863293 7 H 2.138208 2.539014 3.467875 4.286255 3.867880 8 C 2.449662 3.467886 2.799553 3.881708 2.971745 9 H 2.863322 3.867883 2.971864 4.069092 2.713650 10 H 3.362294 4.286250 3.881689 4.945460 4.068988 11 C 2.507770 3.387986 1.540857 2.180261 2.180483 12 H 3.442346 4.292863 2.171062 2.580909 2.412050 13 H 2.907029 3.569704 2.165257 2.400691 3.065797 14 C 2.889950 3.923329 2.586300 3.517925 2.989318 15 H 3.387349 4.298602 3.317904 4.114322 3.940058 16 H 3.861932 4.923876 3.335443 4.241308 3.468567 6 7 8 9 10 6 C 0.000000 7 H 1.083664 0.000000 8 C 1.501517 2.217673 0.000000 9 H 2.137095 2.840824 1.111135 0.000000 10 H 2.164990 2.411497 1.105670 1.771111 0.000000 11 C 2.889855 3.923206 2.586333 2.989604 3.517887 12 H 3.862038 4.923955 3.335754 3.469283 4.241562 13 H 3.386855 4.298005 3.317645 3.940111 4.113924 14 C 2.507848 3.388088 1.540862 2.180475 2.180253 15 H 2.907402 3.570111 2.165267 3.065728 2.400520 16 H 3.442331 4.292938 2.171048 2.411838 2.581085 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 2.179957 2.169225 0.000000 15 H 2.169216 2.879860 2.257242 1.107504 0.000000 16 H 2.179954 2.290631 2.880136 1.105349 1.767448 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296331 4.6038711 2.6098282 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6374152412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 -0.000001 -0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.165886047319E-02 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.44D-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=9.46D-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 0.000134237 -0.000086302 0.000405214 2 1 -0.000016583 0.000046025 0.000130822 3 6 -0.000016449 -0.000482034 -0.000596283 4 1 -0.000008721 0.000206536 -0.000126730 5 1 -0.000013960 -0.000177023 -0.000252944 6 6 0.000135296 0.000084994 0.000405329 7 1 -0.000017088 -0.000045743 0.000130862 8 6 -0.000010908 0.000481788 -0.000596404 9 1 -0.000011967 0.000176974 -0.000252860 10 1 -0.000011093 -0.000206310 -0.000126594 11 6 -0.000086931 -0.000060090 0.000298212 12 1 0.000063844 0.000018128 0.000039047 13 1 -0.000058527 0.000022637 0.000102889 14 6 -0.000085966 0.000061091 0.000297747 15 1 -0.000058684 -0.000021931 0.000102686 16 1 0.000063501 -0.000018740 0.000039007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596404 RMS 0.000211332 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 = 0.109299215 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.47137 # 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 1.254773 -0.676227 -0.256691 2 1 0 2.061404 -1.278461 -0.659284 3 6 0 0.082099 -1.408919 0.327010 4 1 0 0.089321 -2.475036 0.032206 5 1 0 0.168904 -1.396117 1.434786 6 6 0 1.262467 0.661588 -0.257036 7 1 0 2.075975 1.254289 -0.659943 8 6 0 0.098344 1.408047 0.326334 9 1 0 0.185143 1.394901 1.434109 10 1 0 0.117808 2.473839 0.030904 11 6 0 -1.252105 -0.763277 -0.092360 12 1 0 -2.055564 -1.131597 0.571921 13 1 0 -1.510884 -1.118016 -1.109277 14 6 0 -1.243295 0.777604 -0.092457 15 1 0 -1.498403 1.135140 -1.109320 16 1 0 -2.042239 1.155166 0.572083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084169 0.000000 3 C 1.500902 2.215276 0.000000 4 H 2.162742 2.408125 1.106150 0.000000 5 H 2.135051 2.824983 1.111245 1.771336 0.000000 6 C 1.337837 2.136327 2.453849 3.361301 2.879634 7 H 2.136324 2.532792 3.470201 4.281791 3.879364 8 C 2.453863 3.470212 2.817012 3.894217 3.016119 9 H 2.879668 3.879371 3.016238 4.117151 2.791066 10 H 3.361297 4.281785 3.894196 4.948958 4.117044 11 C 2.513766 3.400907 1.540398 2.178316 2.179892 12 H 3.442715 4.299635 2.169445 2.587789 2.400576 13 H 2.927616 3.604092 2.164518 2.388544 3.061255 14 C 2.894986 3.933158 2.591043 3.517254 3.008627 15 H 3.404116 4.324376 3.321636 4.105767 3.957227 16 H 3.861496 4.927341 3.338773 4.244218 3.484602 6 7 8 9 10 6 C 0.000000 7 H 1.084170 0.000000 8 C 1.500901 2.215267 0.000000 9 H 2.135029 2.824902 1.111248 0.000000 10 H 2.162732 2.408110 1.106152 1.771334 0.000000 11 C 2.894898 3.933045 2.591074 3.008907 3.517211 12 H 3.861607 4.927429 3.339075 3.485302 4.244457 13 H 3.403642 4.323805 3.321383 3.957280 4.105371 14 C 2.513840 3.401004 1.540403 2.179885 2.178310 15 H 2.927976 3.604486 2.164528 3.061182 2.388381 16 H 3.442694 4.299698 2.169432 2.400373 2.587967 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107667 1.767282 0.000000 14 C 1.540905 2.178584 2.167694 0.000000 15 H 2.167685 2.876647 2.253190 1.107665 0.000000 16 H 2.178582 2.286803 2.876919 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): 4.6174059 4.6014081 2.5921570 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307033914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\TS_IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 -0.000001 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.175975038167E-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=1.94D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.59D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.42D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010441 -0.000093012 0.000175231 2 1 -0.000054963 0.000036742 0.000072105 3 6 0.000015263 -0.000211094 -0.000189455 4 1 -0.000000528 0.000219744 -0.000014977 5 1 -0.000016296 -0.000075050 -0.000233799 6 6 0.000011535 0.000093008 0.000175219 7 1 -0.000055406 -0.000036096 0.000072149 8 6 0.000017754 0.000210837 -0.000189578 9 1 -0.000015463 0.000075100 -0.000233834 10 1 -0.000003044 -0.000219717 -0.000014858 11 6 0.000001194 -0.000068636 0.000115457 12 1 0.000052122 0.000013121 -0.000005110 13 1 -0.000008188 0.000016791 0.000080570 14 6 0.000002035 0.000068602 0.000115461 15 1 -0.000008366 -0.000016648 0.000080500 16 1 0.000051908 -0.000013693 -0.000005079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233834 RMS 0.000105396 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 = 0.228432164 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.73272 # 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. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00132 0.26127 3 -0.00557 0.52253 4 -0.01250 0.78379 5 -0.02127 1.04504 6 -0.03115 1.30629 7 -0.04159 1.56754 8 -0.05222 1.82880 9 -0.06275 2.09007 10 -0.07290 2.35134 11 -0.08244 2.61262 12 -0.09110 2.87390 13 -0.09859 3.13516 14 -0.10461 3.39638 15 -0.10886 3.65731 16 -0.11120 3.91521 17 -0.11226 4.16555 18 -0.11300 4.42617 19 -0.11358 4.68743 20 -0.11401 4.94874 21 -0.11432 5.21005 22 -0.11452 5.47137 23 -0.11462 5.73272 -------------------------------------------------------------------------- Total number of points: 22 Total number of gradient calculations: 23 Total number of Hessian calculations: 23 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254773 -0.676227 -0.256691 2 1 0 2.061404 -1.278461 -0.659284 3 6 0 0.082099 -1.408919 0.327010 4 1 0 0.089321 -2.475036 0.032206 5 1 0 0.168904 -1.396117 1.434786 6 6 0 1.262467 0.661588 -0.257036 7 1 0 2.075975 1.254289 -0.659943 8 6 0 0.098344 1.408047 0.326334 9 1 0 0.185143 1.394901 1.434109 10 1 0 0.117808 2.473839 0.030904 11 6 0 -1.252105 -0.763277 -0.092360 12 1 0 -2.055564 -1.131597 0.571921 13 1 0 -1.510884 -1.118016 -1.109277 14 6 0 -1.243295 0.777604 -0.092457 15 1 0 -1.498403 1.135140 -1.109320 16 1 0 -2.042239 1.155166 0.572083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084169 0.000000 3 C 1.500902 2.215276 0.000000 4 H 2.162742 2.408125 1.106150 0.000000 5 H 2.135051 2.824983 1.111245 1.771336 0.000000 6 C 1.337837 2.136327 2.453849 3.361301 2.879634 7 H 2.136324 2.532792 3.470201 4.281791 3.879364 8 C 2.453863 3.470212 2.817012 3.894217 3.016119 9 H 2.879668 3.879371 3.016238 4.117151 2.791066 10 H 3.361297 4.281785 3.894196 4.948958 4.117044 11 C 2.513766 3.400907 1.540398 2.178316 2.179892 12 H 3.442715 4.299635 2.169445 2.587789 2.400576 13 H 2.927616 3.604092 2.164518 2.388544 3.061255 14 C 2.894986 3.933158 2.591043 3.517254 3.008627 15 H 3.404116 4.324376 3.321636 4.105767 3.957227 16 H 3.861496 4.927341 3.338773 4.244218 3.484602 6 7 8 9 10 6 C 0.000000 7 H 1.084170 0.000000 8 C 1.500901 2.215267 0.000000 9 H 2.135029 2.824902 1.111248 0.000000 10 H 2.162732 2.408110 1.106152 1.771334 0.000000 11 C 2.894898 3.933045 2.591074 3.008907 3.517211 12 H 3.861607 4.927429 3.339075 3.485302 4.244457 13 H 3.403642 4.323805 3.321383 3.957280 4.105371 14 C 2.513840 3.401004 1.540403 2.179885 2.178310 15 H 2.927976 3.604486 2.164528 3.061182 2.388381 16 H 3.442694 4.299698 2.169432 2.400373 2.587967 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107667 1.767282 0.000000 14 C 1.540905 2.178584 2.167694 0.000000 15 H 2.167685 2.876647 2.253190 1.107665 0.000000 16 H 2.178582 2.286803 2.876919 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): 4.6174059 4.6014081 2.5921570 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47181 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156311 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254887 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859087 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156306 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865393 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254888 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871626 0.000000 0.000000 0.000000 14 C 0.000000 4.243538 0.000000 0.000000 15 H 0.000000 0.000000 0.871631 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.156311 2 H 0.134608 3 C -0.254887 4 H 0.128597 5 H 0.140913 6 C -0.156306 7 H 0.134607 8 C -0.254888 9 H 0.140911 10 H 0.128597 11 C -0.243537 12 H 0.122245 13 H 0.128374 14 C -0.243538 15 H 0.128369 16 H 0.122246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021704 3 C 0.014623 6 C -0.021699 8 C 0.014621 11 C 0.007082 14 C 0.007076 APT charges: 1 1 C -0.156311 2 H 0.134608 3 C -0.254887 4 H 0.128597 5 H 0.140913 6 C -0.156306 7 H 0.134607 8 C -0.254888 9 H 0.140911 10 H 0.128597 11 C -0.243537 12 H 0.122245 13 H 0.128374 14 C -0.243538 15 H 0.128369 16 H 0.122246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021704 3 C 0.014623 6 C -0.021699 8 C 0.014621 11 C 0.007082 14 C 0.007076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4525 Y= 0.0027 Z= 0.2494 Tot= 0.5167 N-N= 1.465307033914D+02 E-N=-2.511305043160D+02 KE=-2.116452752606D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.091 41.015 -2.546 0.010 21.042 This type of calculation cannot be archived. RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 16 minutes 21.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 28 12:32:59 2018.