Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.14804 0.28701 0. H -0.62086 0.84354 0.76472 H -1.31211 0.83907 -0.91756 C -1.14715 -1.09475 0.00016 H -1.31033 -1.64723 -0.91731 H -0.61933 -1.6504 0.76508 C -3.86477 0.30005 -0.03098 H -4.45129 0.81697 -0.79003 C -2.98465 1.00531 0.76383 H -2.87165 2.07579 0.65501 H -2.66884 0.63548 1.73437 C -3.86382 -1.11106 -0.03102 H -4.44961 -1.62873 -0.79013 C -2.98279 -1.81519 0.7638 H -2.66761 -1.44502 1.73441 H -2.86839 -2.88553 0.65493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148036 0.287009 0.000000 2 1 0 -0.620856 0.843540 0.764722 3 1 0 -1.312108 0.839073 -0.917555 4 6 0 -1.147148 -1.094747 0.000158 5 1 0 -1.310327 -1.647231 -0.917310 6 1 0 -0.619325 -1.650399 0.765084 7 6 0 -3.864766 0.300048 -0.030980 8 1 0 -4.451290 0.816973 -0.790032 9 6 0 -2.984646 1.005306 0.763832 10 1 0 -2.871646 2.075792 0.655014 11 1 0 -2.668838 0.635484 1.734366 12 6 0 -3.863819 -1.111062 -0.031023 13 1 0 -4.449607 -1.628732 -0.790133 14 6 0 -2.982789 -1.815195 0.763802 15 1 0 -2.667612 -1.445022 1.734413 16 1 0 -2.868385 -2.885531 0.654931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082795 0.000000 3 H 1.083329 1.818765 0.000000 4 C 1.381756 2.149069 2.146874 0.000000 5 H 2.146877 3.083592 2.486305 1.083334 0.000000 6 H 2.149055 2.493939 3.083617 1.082801 1.818775 7 C 2.716938 3.384003 2.755472 3.054811 3.332062 8 H 3.437514 4.134028 3.141849 3.898260 3.994265 9 C 2.114835 2.369319 2.377410 2.893064 3.558867 10 H 2.568972 2.568372 2.536653 3.668112 4.332530 11 H 2.332874 2.275462 2.985775 2.883872 3.753362 12 C 3.054675 3.869172 3.331695 2.716899 2.755595 13 H 3.898044 4.815500 3.993770 3.437431 3.141909 14 C 2.892918 3.556346 3.558550 2.114657 2.377284 15 H 2.883961 3.219787 3.753321 2.332840 2.985757 16 H 3.667907 4.355389 4.332134 2.568714 2.536311 6 7 8 9 10 6 H 0.000000 7 C 3.869218 0.000000 8 H 4.815627 1.089670 0.000000 9 C 3.556334 1.379756 2.144996 0.000000 10 H 4.355406 2.147124 2.483558 1.081920 0.000000 11 H 3.219514 2.158520 3.095587 1.085559 1.811248 12 C 3.383994 1.411110 2.153726 2.425645 3.407505 13 H 4.134033 2.153728 2.445706 3.391028 4.278073 14 C 2.369203 2.425658 3.391048 2.820502 3.894094 15 H 2.275359 2.755914 3.830268 2.654552 3.688206 16 H 2.568259 3.407516 4.278089 3.894097 4.961324 11 12 13 14 15 11 H 0.000000 12 C 2.755903 0.000000 13 H 3.830262 1.089669 0.000000 14 C 2.654503 1.379770 2.145003 0.000000 15 H 2.080506 2.158519 3.095576 1.085565 0.000000 16 H 3.688163 2.147129 2.483549 1.081924 1.811259 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991459 3.8661614 2.4556514 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0468362417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860181489 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280327 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862550 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280328 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856143 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153883 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862498 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268460 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865339 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850793 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153924 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862495 0.000000 0.000000 0.000000 14 C 0.000000 4.268422 0.000000 0.000000 15 H 0.000000 0.000000 0.850796 0.000000 16 H 0.000000 0.000000 0.000000 0.865342 Mulliken charges: 1 1 C -0.280327 2 H 0.137450 3 H 0.143855 4 C -0.280328 5 H 0.143857 6 H 0.137448 7 C -0.153883 8 H 0.137502 9 C -0.268460 10 H 0.134661 11 H 0.149207 12 C -0.153924 13 H 0.137505 14 C -0.268422 15 H 0.149204 16 H 0.134658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000977 4 C 0.000977 7 C -0.016382 9 C 0.015408 12 C -0.016419 14 C 0.015440 APT charges: 1 1 C -0.280327 2 H 0.137450 3 H 0.143855 4 C -0.280328 5 H 0.143857 6 H 0.137448 7 C -0.153883 8 H 0.137502 9 C -0.268460 10 H 0.134661 11 H 0.149207 12 C -0.153924 13 H 0.137505 14 C -0.268422 15 H 0.149204 16 H 0.134658 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000977 4 C 0.000977 7 C -0.016382 9 C 0.015408 12 C -0.016419 14 C 0.015440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0002 Z= 0.1478 Tot= 0.5518 N-N= 1.440468362417D+02 E-N=-2.461436879094D+02 KE=-2.102705586840D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.477 -0.005 60.149 7.644 0.005 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 0.000003617 -0.000002180 -0.000000735 2 1 -0.000003101 -0.000000666 0.000001362 3 1 -0.000000549 0.000000242 0.000000636 4 6 0.000001919 0.000005111 0.000000917 5 1 -0.000002466 0.000000908 0.000001865 6 1 0.000002353 0.000000863 -0.000001940 7 6 0.000000026 -0.000002111 -0.000002956 8 1 0.000000370 -0.000000027 -0.000000113 9 6 0.000000802 0.000001868 0.000003322 10 1 0.000000828 -0.000000442 -0.000000401 11 1 0.000001065 0.000000565 -0.000002043 12 6 0.000000570 -0.000002221 0.000002041 13 1 -0.000000041 0.000000226 0.000000091 14 6 -0.000004971 -0.000001899 -0.000000288 15 1 0.000001458 -0.000000338 -0.000003321 16 1 -0.000001882 0.000000100 0.000001563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005111 RMS 0.000001906 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 1.498831 0.684470 -0.256317 2 1 0 1.999586 1.250959 0.519257 3 1 0 1.308552 1.246481 -1.163129 4 6 0 1.499713 -0.682682 -0.256159 5 1 0 1.310328 -1.245148 -1.162883 6 1 0 2.001124 -1.248323 0.519616 7 6 0 -1.232449 0.710646 -0.278555 8 1 0 -1.815360 1.219078 -1.046539 9 6 0 -0.371242 1.414910 0.518536 10 1 0 -0.246158 2.483730 0.408642 11 1 0 -0.024827 1.036349 1.475548 12 6 0 -1.231494 -0.712152 -0.278598 13 1 0 -1.813676 -1.221324 -1.046643 14 6 0 -0.369382 -1.415315 0.518506 15 1 0 -0.023605 -1.036361 1.475599 16 1 0 -0.242886 -2.483967 0.408556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083134 0.000000 3 H 1.083684 1.818782 0.000000 4 C 1.367153 2.142454 2.140282 0.000000 5 H 2.140285 3.087915 2.491630 1.083689 0.000000 6 H 2.142443 2.499283 3.087934 1.083139 1.818794 7 C 2.731496 3.372609 2.743406 3.067014 3.327594 8 H 3.448785 4.123898 3.126207 3.902704 3.981943 9 C 2.152001 2.376489 2.382870 2.915565 3.568018 10 H 2.593162 2.564239 2.533451 3.676437 4.335535 11 H 2.333390 2.249177 2.963895 2.877169 3.734861 12 C 3.066875 3.863969 3.327232 2.731458 2.743520 13 H 3.902482 4.806785 3.981449 3.448702 3.126257 14 C 2.915419 3.566655 3.567705 2.151830 2.382740 15 H 2.877256 3.199957 3.734822 2.333361 2.963875 16 H 3.676225 4.357821 4.335135 2.592899 2.533094 6 7 8 9 10 6 H 0.000000 7 C 3.864018 0.000000 8 H 4.806918 1.089994 0.000000 9 C 3.566642 1.368583 2.138524 0.000000 10 H 4.357845 2.142157 2.485818 1.081711 0.000000 11 H 3.199689 2.154371 3.098438 1.085903 1.811681 12 C 3.372602 1.422798 2.158769 2.428961 3.414213 13 H 4.123905 2.158770 2.440403 3.388234 4.278129 14 C 2.376381 2.428972 3.388251 2.830226 3.902539 15 H 2.249080 2.755067 3.828651 2.654346 3.684965 16 H 2.564124 3.414222 4.278144 3.902539 4.967698 11 12 13 14 15 11 H 0.000000 12 C 2.755056 0.000000 13 H 3.828644 1.089992 0.000000 14 C 2.654299 1.368595 2.138530 0.000000 15 H 2.072710 2.154371 3.098430 1.085907 0.000000 16 H 3.684922 2.142161 2.485810 1.081715 1.811692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833550 3.8275002 2.4374088 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9256142448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 4.971017 0.764872 -0.471799 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111877800107 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.26D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.20D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010450115 -0.002403966 -0.004161989 2 1 -0.000457962 0.000019979 0.000060155 3 1 -0.000362401 0.000021782 0.000290790 4 6 0.010447777 0.002419802 -0.004160541 5 1 -0.000364735 -0.000021123 0.000292204 6 1 -0.000452239 -0.000020343 0.000056729 7 6 0.000144167 0.002561152 0.000618899 8 1 0.000234119 -0.000163186 -0.000293092 9 6 -0.010084077 0.003802298 0.003826448 10 1 -0.000421798 0.000211621 0.000280002 11 1 0.000497971 -0.000062805 -0.000622085 12 6 0.000148351 -0.002565160 0.000623772 13 1 0.000233738 0.000163759 -0.000293048 14 6 -0.010087458 -0.003815290 0.003823224 15 1 0.000498348 0.000063832 -0.000623248 16 1 -0.000423915 -0.000212352 0.000281779 ------------------------------------------------------------------- Cartesian Forces: Max 0.010450115 RMS 0.003364574 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 = 0.000023870 at pt 19 Maximum DWI gradient std dev = 0.034067556 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.26116 # 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 1.516148 0.679451 -0.263188 2 1 0 1.992987 1.253032 0.521886 3 1 0 1.301862 1.248552 -1.159946 4 6 0 1.517029 -0.677634 -0.263033 5 1 0 1.303598 -1.247213 -1.159696 6 1 0 1.994605 -1.250400 0.522190 7 6 0 -1.231883 0.715286 -0.277180 8 1 0 -1.811563 1.216495 -1.052557 9 6 0 -0.388396 1.420975 0.524264 10 1 0 -0.255542 2.488483 0.414342 11 1 0 -0.014593 1.034371 1.467286 12 6 0 -1.230927 -0.716796 -0.277218 13 1 0 -1.809895 -1.218735 -1.052654 14 6 0 -0.386541 -1.421406 0.524235 15 1 0 -0.013355 -1.034360 1.467323 16 1 0 -0.252305 -2.488741 0.414286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082918 0.000000 3 H 1.083498 1.818305 0.000000 4 C 1.357086 2.137781 2.135636 0.000000 5 H 2.135635 3.090987 2.495765 1.083502 0.000000 6 H 2.137771 2.503432 3.090992 1.082920 1.818308 7 C 2.748300 3.365630 2.735601 3.081711 3.325492 8 H 3.461962 4.117621 3.115442 3.910319 3.973104 9 C 2.190257 2.387299 2.392335 2.941877 3.580194 10 H 2.621169 2.567837 2.537976 3.691225 4.343263 11 H 2.337451 2.229792 2.946401 2.875906 3.720791 12 C 3.081578 3.861659 3.325180 2.748272 2.735676 13 H 3.910106 4.801116 3.972663 3.461894 3.115462 14 C 2.941745 3.579774 3.579923 2.190107 2.392183 15 H 2.875969 3.186129 3.720756 2.337405 2.946337 16 H 3.691049 4.365063 4.342925 2.620956 2.537646 6 7 8 9 10 6 H 0.000000 7 C 3.861753 0.000000 8 H 4.801282 1.090160 0.000000 9 C 3.579796 1.360801 2.133912 0.000000 10 H 4.365093 2.139081 2.488161 1.081345 0.000000 11 H 3.185947 2.150994 3.100303 1.085579 1.811405 12 C 3.365686 1.432083 2.162383 2.433577 3.421029 13 H 4.117688 2.162382 2.435230 3.387535 4.279200 14 C 2.387280 2.433583 3.387548 2.842382 3.913626 15 H 2.229765 2.754880 3.827492 2.656818 3.684813 16 H 2.567827 3.421037 4.279216 3.913629 4.977225 11 12 13 14 15 11 H 0.000000 12 C 2.754878 0.000000 13 H 3.827492 1.090159 0.000000 14 C 2.656791 1.360805 2.133914 0.000000 15 H 2.068732 2.150990 3.100296 1.085582 0.000000 16 H 3.684785 2.139082 2.488155 1.081347 1.811411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606198 3.7813403 2.4150189 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7314484244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000351 0.000000 -0.000118 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.109543657486 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016023256 -0.003368405 -0.006362063 2 1 -0.000434806 0.000087837 0.000079856 3 1 -0.000378742 0.000084672 0.000285506 4 6 0.016023386 0.003391506 -0.006365433 5 1 -0.000379533 -0.000084627 0.000285779 6 1 -0.000433413 -0.000088781 0.000079628 7 6 0.000035607 0.003472310 0.000853138 8 1 0.000277266 -0.000218720 -0.000430515 9 6 -0.015323039 0.005876681 0.005789889 10 1 -0.000834084 0.000402377 0.000505846 11 1 0.000632654 -0.000050258 -0.000721730 12 6 0.000037440 -0.003472980 0.000854160 13 1 0.000276643 0.000219077 -0.000430321 14 6 -0.015321715 -0.005898267 0.005792301 15 1 0.000633033 0.000051222 -0.000722245 16 1 -0.000833952 -0.000403645 0.000506204 ------------------------------------------------------------------- Cartesian Forces: Max 0.016023386 RMS 0.005112140 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 = 0.000017217 at pt 45 Maximum DWI gradient std dev = 0.020769598 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.52233 # 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 1.533870 0.675635 -0.270207 2 1 0 1.989154 1.254837 0.523245 3 1 0 1.297858 1.250336 -1.157692 4 6 0 1.534751 -0.673793 -0.270055 5 1 0 1.299586 -1.248999 -1.157441 6 1 0 1.990783 -1.252210 0.523544 7 6 0 -1.231866 0.719068 -0.276214 8 1 0 -1.808545 1.213923 -1.058154 9 6 0 -0.405360 1.427448 0.530498 10 1 0 -0.267834 2.494104 0.421426 11 1 0 -0.006754 1.033739 1.460025 12 6 0 -1.230908 -0.720578 -0.276252 13 1 0 -1.806884 -1.216159 -1.058249 14 6 0 -0.403503 -1.427903 0.530471 15 1 0 -0.005511 -1.033715 1.460060 16 1 0 -0.264593 -2.494380 0.421373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082739 0.000000 3 H 1.083334 1.817542 0.000000 4 C 1.349429 2.134344 2.132203 0.000000 5 H 2.132202 3.093445 2.499335 1.083336 0.000000 6 H 2.134338 2.507048 3.093450 1.082742 1.817546 7 C 2.766084 3.361719 2.731071 3.097462 3.325372 8 H 3.475968 4.114002 3.108211 3.919465 3.966903 9 C 2.228669 2.400738 2.404642 2.969870 3.594349 10 H 2.651665 2.576848 2.547934 3.709856 4.354359 11 H 2.344240 2.215872 2.932808 2.878381 3.710599 12 C 3.097329 3.861380 3.325071 2.766062 2.731139 13 H 3.919252 4.797588 3.966473 3.475908 3.108227 14 C 2.969743 3.594712 3.594091 2.228532 2.404489 15 H 2.878437 3.177071 3.710564 2.344195 2.932735 16 H 3.709683 4.375658 4.354031 2.651461 2.547603 6 7 8 9 10 6 H 0.000000 7 C 3.861479 0.000000 8 H 4.797758 1.090353 0.000000 9 C 3.594734 1.354880 2.130338 0.000000 10 H 4.375689 2.137010 2.490343 1.081002 0.000000 11 H 3.176903 2.148126 3.101636 1.085317 1.810943 12 C 3.361785 1.439647 2.165025 2.438522 3.427601 13 H 4.114079 2.165024 2.430083 3.387779 4.280673 14 C 2.400734 2.438527 3.387790 2.855352 3.925868 15 H 2.215851 2.755149 3.826776 2.661069 3.686880 16 H 2.576848 3.427607 4.280689 3.925870 4.988485 11 12 13 14 15 11 H 0.000000 12 C 2.755148 0.000000 13 H 3.826776 1.090352 0.000000 14 C 2.661046 1.354883 2.130339 0.000000 15 H 2.067455 2.148123 3.101631 1.085319 0.000000 16 H 3.686855 2.137011 2.490340 1.081004 1.810949 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352501 3.7317001 2.3908305 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4978068180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106580099240 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-08 Max=5.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018581837 -0.002831784 -0.007354019 2 1 -0.000204944 0.000099050 -0.000002089 3 1 -0.000178369 0.000094419 0.000199631 4 6 0.018583209 0.002857606 -0.007356492 5 1 -0.000179011 -0.000094326 0.000199743 6 1 -0.000204002 -0.000099271 -0.000002659 7 6 -0.000420838 0.003231618 0.000644130 8 1 0.000230057 -0.000234272 -0.000448264 9 6 -0.017288335 0.006990883 0.006926399 10 1 -0.001226928 0.000538306 0.000697820 11 1 0.000504432 0.000056708 -0.000663865 12 6 -0.000419000 -0.003232783 0.000645276 13 1 0.000229487 0.000234597 -0.000448109 14 6 -0.017285961 -0.007014923 0.006928544 15 1 0.000504866 -0.000055861 -0.000664065 16 1 -0.001226501 -0.000539966 0.000698019 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583209 RMS 0.005837522 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 = 0.000010751 at pt 45 Maximum DWI gradient std dev = 0.011157786 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.78352 # 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 1.551865 0.672912 -0.277310 2 1 0 1.988489 1.256368 0.523210 3 1 0 1.296900 1.251835 -1.156544 4 6 0 1.552747 -0.671045 -0.277160 5 1 0 1.298622 -1.250496 -1.156292 6 1 0 1.990128 -1.253741 0.523503 7 6 0 -1.232333 0.722062 -0.275599 8 1 0 -1.806435 1.211435 -1.063162 9 6 0 -0.422060 1.434179 0.537097 10 1 0 -0.283344 2.500546 0.429915 11 1 0 -0.001622 1.034627 1.454108 12 6 0 -1.231373 -0.723574 -0.275635 13 1 0 -1.804780 -1.213668 -1.063255 14 6 0 -0.420201 -1.434658 0.537072 15 1 0 -0.000374 -1.034594 1.454142 16 1 0 -0.280097 -2.500842 0.429863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082540 0.000000 3 H 1.083149 1.816559 0.000000 4 C 1.343957 2.131991 2.129845 0.000000 5 H 2.129845 3.095321 2.502332 1.083151 0.000000 6 H 2.131987 2.510110 3.095324 1.082542 1.816563 7 C 2.784632 3.361141 2.730154 3.114068 3.327513 8 H 3.490809 4.113398 3.105003 3.930094 3.963731 9 C 2.266973 2.417137 2.420019 2.999141 3.610511 10 H 2.684848 2.591893 2.563845 3.732315 4.369095 11 H 2.354138 2.208230 2.923840 2.884903 3.704944 12 C 3.113934 3.863396 3.327221 2.784616 2.730216 13 H 3.929880 4.796544 3.963310 3.490756 3.105015 14 C 2.999018 3.611592 3.610265 2.266848 2.419866 15 H 2.884952 3.173439 3.704910 2.354094 2.923760 16 H 3.732143 4.389969 4.368775 2.684652 2.563515 6 7 8 9 10 6 H 0.000000 7 C 3.863498 0.000000 8 H 4.796717 1.090566 0.000000 9 C 3.611613 1.350602 2.127660 0.000000 10 H 4.390001 2.135728 2.492166 1.080680 0.000000 11 H 3.173282 2.145747 3.102460 1.085043 1.810320 12 C 3.361215 1.445637 2.166831 2.443648 3.433877 13 H 4.113482 2.166829 2.425104 3.388825 4.282489 14 C 2.417147 2.443652 3.388835 2.868837 3.939041 15 H 2.208215 2.756006 3.826659 2.667139 3.691386 16 H 2.591901 3.433882 4.282504 3.939041 5.001390 11 12 13 14 15 11 H 0.000000 12 C 2.756006 0.000000 13 H 3.826660 1.090566 0.000000 14 C 2.667120 1.350605 2.127661 0.000000 15 H 2.069221 2.145745 3.102457 1.085045 0.000000 16 H 3.691364 2.135729 2.492164 1.080682 1.810325 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078961 3.6791892 2.3651732 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2274994425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103397460535 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019258497 -0.002075228 -0.007593086 2 1 0.000077779 0.000093596 -0.000105378 3 1 0.000078128 0.000087433 0.000088050 4 6 0.019260534 0.002101648 -0.007595234 5 1 0.000077686 -0.000087071 0.000088164 6 1 0.000078558 -0.000093448 -0.000105794 7 6 -0.000808182 0.002653744 0.000422009 8 1 0.000155391 -0.000227579 -0.000407946 9 6 -0.017519614 0.007274880 0.007296102 10 1 -0.001539109 0.000614740 0.000828200 11 1 0.000293477 0.000181328 -0.000528360 12 6 -0.000806957 -0.002655198 0.000423061 13 1 0.000154864 0.000227811 -0.000407811 14 6 -0.017516452 -0.007299047 0.007298205 15 1 0.000293929 -0.000180816 -0.000528494 16 1 -0.001538531 -0.000616792 0.000828314 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260534 RMS 0.005979792 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 = 0.000006168 at pt 34 Maximum DWI gradient std dev = 0.007657949 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04473 # 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 1.569975 0.670978 -0.284429 2 1 0 1.990820 1.257666 0.521887 3 1 0 1.298815 1.253086 -1.156457 4 6 0 1.570859 -0.669086 -0.284280 5 1 0 1.300533 -1.251743 -1.156204 6 1 0 1.992468 -1.255034 0.522176 7 6 0 -1.233150 0.724422 -0.275203 8 1 0 -1.805153 1.209044 -1.067541 9 6 0 -0.438485 1.440947 0.543860 10 1 0 -0.301856 2.507583 0.439560 11 1 0 0.000994 1.036946 1.449591 12 6 0 -1.232189 -0.725934 -0.275238 13 1 0 -1.803504 -1.211274 -1.067633 14 6 0 -0.436623 -1.441448 0.543836 15 1 0 0.002247 -1.036908 1.449625 16 1 0 -0.298602 -2.507904 0.439510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082339 0.000000 3 H 1.082964 1.815415 0.000000 4 C 1.340065 2.130410 2.128250 0.000000 5 H 2.128249 3.096711 2.504830 1.082966 0.000000 6 H 2.130407 2.512701 3.096713 1.082341 1.815418 7 C 2.803650 3.363582 2.732570 3.131200 3.331808 8 H 3.506318 4.115587 3.105553 3.941868 3.963410 9 C 2.304956 2.436308 2.438150 3.029111 3.628357 10 H 2.720483 2.612553 2.585185 3.757956 4.387100 11 H 2.366952 2.206527 2.919339 2.895053 3.703656 12 C 3.131066 3.867540 3.331524 2.803639 2.732629 13 H 3.941654 4.797826 3.962996 3.506270 3.105564 14 C 3.028993 3.630176 3.628120 2.304843 2.437998 15 H 2.895097 3.174932 3.703623 2.366910 2.919254 16 H 3.757786 4.407692 4.386786 2.720295 2.584855 6 7 8 9 10 6 H 0.000000 7 C 3.867644 0.000000 8 H 4.798000 1.090800 0.000000 9 C 3.630195 1.347503 2.125599 0.000000 10 H 4.407725 2.134915 2.493484 1.080398 0.000000 11 H 3.174782 2.143758 3.102860 1.084762 1.809601 12 C 3.363663 1.450357 2.167988 2.448727 3.439781 13 H 4.115678 2.167987 2.420318 3.390348 4.284446 14 C 2.436329 2.448729 3.390357 2.882395 3.952706 15 H 2.206518 2.757448 3.827155 2.674775 3.698125 16 H 2.612569 3.439785 4.284460 3.952705 5.015488 11 12 13 14 15 11 H 0.000000 12 C 2.757449 0.000000 13 H 3.827156 1.090800 0.000000 14 C 2.674760 1.347505 2.125600 0.000000 15 H 2.073855 2.143756 3.102857 1.084763 0.000000 16 H 3.698106 2.134916 2.493483 1.080399 1.809605 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797433 3.6248927 2.3386407 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9305252843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000422 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100217213191 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018868462 -0.001434572 -0.007403324 2 1 0.000331135 0.000082142 -0.000196718 3 1 0.000309734 0.000074583 -0.000014624 4 6 0.018870726 0.001460228 -0.007405089 5 1 0.000309436 -0.000073979 -0.000014519 6 1 0.000331801 -0.000081657 -0.000197044 7 6 -0.001064059 0.002056900 0.000275465 8 1 0.000082711 -0.000211407 -0.000345692 9 6 -0.016867848 0.007030927 0.007166391 10 1 -0.001751290 0.000637876 0.000895844 11 1 0.000087458 0.000289280 -0.000377853 12 6 -0.001063435 -0.002058539 0.000276446 13 1 0.000082230 0.000211544 -0.000345568 14 6 -0.016864325 -0.007054036 0.007168300 15 1 0.000087938 -0.000289082 -0.000377930 16 1 -0.001750675 -0.000640207 0.000895913 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870726 RMS 0.005805142 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= -0.0001492238 Current lowest Hessian eigenvalue = 0.0000209666 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003507 at pt 34 Maximum DWI gradient std dev = 0.005492059 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30597 # 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 1.588108 0.669592 -0.291517 2 1 0 1.995825 1.258771 0.519452 3 1 0 1.303261 1.254129 -1.157319 4 6 0 1.588993 -0.667676 -0.291370 5 1 0 1.304977 -1.252778 -1.157066 6 1 0 1.997480 -1.256132 0.519737 7 6 0 -1.234225 0.726281 -0.274926 8 1 0 -1.804587 1.206744 -1.071315 9 6 0 -0.454647 1.447598 0.550649 10 1 0 -0.323006 2.514982 0.450076 11 1 0 0.001420 1.040530 1.446404 12 6 0 -1.233263 -0.727795 -0.274960 13 1 0 -1.802943 -1.208973 -1.071405 14 6 0 -0.452781 -1.448122 0.550627 15 1 0 0.002678 -1.040491 1.446437 16 1 0 -0.319745 -2.515330 0.450026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082144 0.000000 3 H 1.082790 1.814174 0.000000 4 C 1.337269 2.129353 2.127169 0.000000 5 H 2.127169 3.097719 2.506908 1.082792 0.000000 6 H 2.129351 2.514903 3.097720 1.082145 1.814177 7 C 2.822951 3.368650 2.737897 3.148642 3.338022 8 H 3.522357 4.120240 3.109399 3.954511 3.965601 9 C 2.342516 2.457934 2.458623 3.059387 3.647547 10 H 2.758220 2.638154 2.611171 3.786132 4.407862 11 H 2.382340 2.210095 2.918868 2.908302 3.706289 12 C 3.148508 3.873570 3.337745 2.822945 2.737952 13 H 3.954297 4.801169 3.965194 3.522313 3.109409 14 C 3.059272 3.650193 3.647318 2.342413 2.458473 15 H 2.908343 3.180965 3.706258 2.382302 2.918780 16 H 3.785964 4.428377 4.407554 2.758038 2.610843 6 7 8 9 10 6 H 0.000000 7 C 3.873676 0.000000 8 H 4.801346 1.091052 0.000000 9 C 3.650211 1.345219 2.123939 0.000000 10 H 4.428409 2.134338 2.494234 1.080163 0.000000 11 H 3.180821 2.142089 3.102934 1.084472 1.808848 12 C 3.368737 1.454076 2.168647 2.453611 3.445264 13 H 4.120337 2.168646 2.415717 3.392099 4.286369 14 C 2.457966 2.453613 3.392106 2.895720 3.966502 15 H 2.210093 2.759438 3.828230 2.683686 3.706776 16 H 2.638175 3.445268 4.286382 3.966500 5.030313 11 12 13 14 15 11 H 0.000000 12 C 2.759440 0.000000 13 H 3.828231 1.091051 0.000000 14 C 2.683673 1.345220 2.123939 0.000000 15 H 2.081021 2.142087 3.102932 1.084473 0.000000 16 H 3.706758 2.134339 2.494234 1.080164 1.808852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516589 3.5696356 2.3116706 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6154580188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971568427981E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017907657 -0.000973006 -0.006983331 2 1 0.000524473 0.000069680 -0.000262823 3 1 0.000484413 0.000060997 -0.000095082 4 6 0.017909816 0.000997189 -0.006984737 5 1 0.000484218 -0.000060217 -0.000094989 6 1 0.000525047 -0.000068944 -0.000263080 7 6 -0.001209874 0.001549202 0.000204882 8 1 0.000023460 -0.000192122 -0.000281362 9 6 -0.015791220 0.006494304 0.006750144 10 1 -0.001864278 0.000619831 0.000909559 11 1 -0.000078103 0.000366953 -0.000242550 12 6 -0.001209702 -0.001550930 0.000205803 13 1 0.000023024 0.000192178 -0.000281247 14 6 -0.015787637 -0.006515795 0.006751797 15 1 -0.000077605 -0.000367008 -0.000242585 16 1 -0.001863689 -0.000622311 0.000909603 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909816 RMS 0.005466475 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004118488 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56724 # 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 1.606221 0.668582 -0.298550 2 1 0 2.003126 1.259718 0.516103 3 1 0 1.309833 1.255000 -1.158991 4 6 0 1.607109 -0.666641 -0.298404 5 1 0 1.311547 -1.253639 -1.158737 6 1 0 2.004788 -1.257070 0.516386 7 6 0 -1.235502 0.727749 -0.274697 8 1 0 -1.804617 1.204524 -1.074549 9 6 0 -0.470571 1.454037 0.557381 10 1 0 -0.346352 2.522525 0.461178 11 1 0 0.000021 1.045171 1.444402 12 6 0 -1.234540 -0.729265 -0.274730 13 1 0 -1.802979 -1.206753 -1.074638 14 6 0 -0.468702 -1.454582 0.557361 15 1 0 0.001285 -1.045133 1.444435 16 1 0 -0.343083 -2.522905 0.461129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081959 0.000000 3 H 1.082632 1.812904 0.000000 4 C 1.335223 2.128641 2.126426 0.000000 5 H 2.126426 3.098441 2.508640 1.082634 0.000000 6 H 2.128640 2.516788 3.098442 1.081960 1.812906 7 C 2.842439 3.375954 2.745670 3.166279 3.345876 8 H 3.538818 4.127000 3.116004 3.967812 3.969904 9 C 2.379627 2.481661 2.481006 3.089725 3.667767 10 H 2.797648 2.667910 2.640932 3.816249 4.430821 11 H 2.399912 2.218152 2.921865 2.924108 3.712272 12 C 3.166144 3.881231 3.345603 2.842438 2.745724 13 H 3.967598 4.806284 3.969501 3.538779 3.116014 14 C 3.089614 3.671384 3.667545 2.379533 2.480858 15 H 2.924146 3.190847 3.712242 2.399878 2.921774 16 H 3.816082 4.451512 4.430518 2.797473 2.640606 6 7 8 9 10 6 H 0.000000 7 C 3.881339 0.000000 8 H 4.806463 1.091315 0.000000 9 C 3.671401 1.343491 2.122529 0.000000 10 H 4.451544 2.133852 2.494419 1.079978 0.000000 11 H 3.190708 2.140695 3.102777 1.084175 1.808115 12 C 3.376047 1.457014 2.168925 2.458224 3.450301 13 H 4.127102 2.168924 2.411277 3.393906 4.288124 14 C 2.481702 2.458225 3.393913 2.908620 3.980151 15 H 2.218156 2.761914 3.829820 2.693579 3.716965 16 H 2.667938 3.450304 4.288136 3.980149 5.045431 11 12 13 14 15 11 H 0.000000 12 C 2.761916 0.000000 13 H 3.829821 1.091315 0.000000 14 C 2.693568 1.343492 2.122530 0.000000 15 H 2.090304 2.140693 3.102776 1.084176 0.000000 16 H 3.716949 2.133853 2.494419 1.079979 1.808118 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242212 3.5139919 2.2845581 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2889563816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942783972914E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016666921 -0.000658369 -0.006451014 2 1 0.000654950 0.000057882 -0.000302643 3 1 0.000598314 0.000048549 -0.000151132 4 6 0.016668808 0.000680748 -0.006452108 5 1 0.000598185 -0.000047663 -0.000151054 6 1 0.000655443 -0.000056982 -0.000302842 7 6 -0.001285327 0.001148004 0.000185441 8 1 -0.000020007 -0.000172562 -0.000224168 9 6 -0.014530553 0.005824485 0.006194004 10 1 -0.001890378 0.000573506 0.000882273 11 1 -0.000197028 0.000412788 -0.000133341 12 6 -0.001285454 -0.001149762 0.000186301 13 1 -0.000020401 0.000172555 -0.000224058 14 6 -0.014527094 -0.005844135 0.006195385 15 1 -0.000196523 -0.000413024 -0.000133349 16 1 -0.001889855 -0.000576020 0.000882305 ------------------------------------------------------------------- Cartesian Forces: Max 0.016668808 RMS 0.005050956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003252366 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82853 # 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 1.624309 0.667828 -0.305515 2 1 0 2.012372 1.260534 0.512026 3 1 0 1.318141 1.255728 -1.161333 4 6 0 1.625199 -0.665863 -0.305370 5 1 0 1.319854 -1.254355 -1.161077 6 1 0 2.014040 -1.257872 0.512306 7 6 0 -1.236958 0.728911 -0.274470 8 1 0 -1.805130 1.202371 -1.077326 9 6 0 -0.486288 1.460210 0.564012 10 1 0 -0.371430 2.530028 0.472613 11 1 0 -0.002876 1.050656 1.443422 12 6 0 -1.235997 -0.730429 -0.274502 13 1 0 -1.803497 -1.204601 -1.077414 14 6 0 -0.484415 -1.460776 0.563994 15 1 0 -0.001605 -1.050621 1.443455 16 1 0 -0.368155 -2.530440 0.472564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081788 0.000000 3 H 1.082492 1.811660 0.000000 4 C 1.333692 2.128155 2.125904 0.000000 5 H 2.125904 3.098955 2.510083 1.082493 0.000000 6 H 2.128154 2.518406 3.098956 1.081789 1.811662 7 C 2.862088 3.385166 2.755467 3.184069 3.355101 8 H 3.555628 4.135547 3.124857 3.981630 3.975933 9 C 2.416313 2.507165 2.504914 3.119999 3.688760 10 H 2.838353 2.701052 2.673626 3.847792 4.455440 11 H 2.419311 2.229971 2.927779 2.941996 3.721035 12 C 3.183934 3.890303 3.354834 2.862090 2.755519 13 H 3.981416 4.812906 3.975536 3.555593 3.124867 14 C 3.119891 3.693531 3.688544 2.416227 2.504769 15 H 2.942033 3.203919 3.721008 2.419281 2.927687 16 H 3.847628 4.476600 4.455141 2.838184 2.673304 6 7 8 9 10 6 H 0.000000 7 C 3.890413 0.000000 8 H 4.813086 1.091587 0.000000 9 C 3.693546 1.342146 2.121278 0.000000 10 H 4.476632 2.133376 2.494089 1.079841 0.000000 11 H 3.203783 2.139540 3.102469 1.083874 1.807441 12 C 3.385263 1.459340 2.168907 2.462533 3.454885 13 H 4.135654 2.168906 2.406973 3.395664 4.289621 14 C 2.507214 2.462534 3.395670 2.920987 3.993448 15 H 2.229981 2.764797 3.831843 2.704184 3.728318 16 H 2.701086 3.454888 4.289632 3.993446 5.060469 11 12 13 14 15 11 H 0.000000 12 C 2.764799 0.000000 13 H 3.831844 1.091587 0.000000 14 C 2.704175 1.342147 2.121278 0.000000 15 H 2.101277 2.139538 3.102468 1.083875 0.000000 16 H 3.728303 2.133377 2.494090 1.079841 1.807444 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977819 3.4583234 2.2574830 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9557694148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000445 0.000000 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916130774456E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015313002 -0.000446886 -0.005874792 2 1 0.000731517 0.000047153 -0.000320485 3 1 0.000660019 0.000037803 -0.000185575 4 6 0.015314557 0.000467341 -0.005875620 5 1 0.000659933 -0.000036868 -0.000185507 6 1 0.000731934 -0.000046160 -0.000320640 7 6 -0.001321952 0.000842099 0.000194572 8 1 -0.000049199 -0.000153784 -0.000177108 9 6 -0.013213909 0.005117022 0.005586671 10 1 -0.001846461 0.000510257 0.000826840 11 1 -0.000275709 0.000430643 -0.000050693 12 6 -0.001322261 -0.000843857 0.000195365 13 1 -0.000049553 0.000153734 -0.000177004 14 6 -0.013210689 -0.005134786 0.005587797 15 1 -0.000275207 -0.000430999 -0.000050686 16 1 -0.001846022 -0.000512712 0.000826865 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314557 RMS 0.004607872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727292 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08984 # 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 1.642388 0.667254 -0.312409 2 1 0 2.023269 1.261233 0.507377 3 1 0 1.327853 1.256336 -1.164217 4 6 0 1.643279 -0.665266 -0.312266 5 1 0 1.329564 -1.254950 -1.163960 6 1 0 2.024943 -1.258557 0.507654 7 6 0 -1.238594 0.729833 -0.274213 8 1 0 -1.806028 1.200277 -1.079736 9 6 0 -0.501827 1.466088 0.570524 10 1 0 -0.397788 2.537335 0.484169 11 1 0 -0.007018 1.056781 1.443314 12 6 0 -1.237633 -0.731353 -0.274245 13 1 0 -1.804399 -1.202508 -1.079822 14 6 0 -0.499951 -1.466675 0.570506 15 1 0 -0.005740 -1.056752 1.443348 16 1 0 -0.394507 -2.537783 0.484120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081633 0.000000 3 H 1.082370 1.810484 0.000000 4 C 1.332520 2.127817 2.125528 0.000000 5 H 2.125527 3.099318 2.511287 1.082371 0.000000 6 H 2.127816 2.519790 3.099318 1.081633 1.810486 7 C 2.881914 3.396030 2.766941 3.202021 3.365479 8 H 3.572741 4.145620 3.135521 3.995870 3.983363 9 C 2.452624 2.534180 2.530029 3.150153 3.710320 10 H 2.879941 2.736877 2.708500 3.880324 4.481239 11 H 2.440253 2.244960 2.936140 2.961585 3.732081 12 C 3.201887 3.900617 3.365216 2.881920 2.766993 13 H 3.995657 4.820816 3.982969 3.572710 3.135531 14 C 3.150049 3.716464 3.710110 2.452545 2.529887 15 H 2.961622 3.219623 3.732055 2.440226 2.936048 16 H 3.880163 4.503188 4.480946 2.879778 2.708182 6 7 8 9 10 6 H 0.000000 7 C 3.900729 0.000000 8 H 4.820997 1.091864 0.000000 9 C 3.716478 1.341073 2.120130 0.000000 10 H 4.503218 2.132876 2.493323 1.079747 0.000000 11 H 3.219489 2.138592 3.102066 1.083574 1.806849 12 C 3.396132 1.461187 2.168660 2.466534 3.459025 13 H 4.145731 2.168659 2.402786 3.397313 4.290810 14 C 2.534236 2.466535 3.397319 2.932763 4.006244 15 H 2.244977 2.768001 3.834211 2.715261 3.740480 16 H 2.736916 3.459027 4.290820 4.006241 5.075119 11 12 13 14 15 11 H 0.000000 12 C 2.768004 0.000000 13 H 3.834212 1.091863 0.000000 14 C 2.715254 1.341073 2.120131 0.000000 15 H 2.113532 2.138590 3.102065 1.083574 0.000000 16 H 3.740466 2.132878 2.493325 1.079747 1.806852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725448 3.4028380 2.2305450 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6191260444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891740882616E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013940119 -0.000304226 -0.005293743 2 1 0.000766281 0.000037588 -0.000321946 3 1 0.000681618 0.000028843 -0.000202832 4 6 0.013941347 0.000322761 -0.005294349 5 1 0.000681556 -0.000027905 -0.000202772 6 1 0.000766627 -0.000036556 -0.000322064 7 6 -0.001339861 0.000613697 0.000216958 8 1 -0.000066887 -0.000136067 -0.000140108 9 6 -0.011909640 0.004424105 0.004977613 10 1 -0.001749930 0.000439081 0.000754110 11 1 -0.000323972 0.000426096 0.000009403 12 6 -0.001340265 -0.000615447 0.000217677 13 1 -0.000067201 0.000135989 -0.000140010 14 6 -0.011906728 -0.004440031 0.004978513 15 1 -0.000323487 -0.000426523 0.000009418 16 1 -0.001749576 -0.000441406 0.000754131 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941347 RMS 0.004164691 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442611 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35115 # 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 1.660484 0.666809 -0.319235 2 1 0 2.035591 1.261827 0.502275 3 1 0 1.338700 1.256845 -1.167534 4 6 0 1.661376 -0.664797 -0.319092 5 1 0 1.340411 -1.255444 -1.167277 6 1 0 2.037270 -1.259134 0.502550 7 6 0 -1.240427 0.730566 -0.273906 8 1 0 -1.807229 1.198238 -1.081861 9 6 0 -0.517215 1.471654 0.576907 10 1 0 -0.424994 2.544325 0.495669 11 1 0 -0.012235 1.063355 1.443959 12 6 0 -1.239467 -0.732089 -0.273937 13 1 0 -1.805605 -1.200470 -1.081945 14 6 0 -0.515335 -1.472261 0.576891 15 1 0 -0.010949 -1.063333 1.443993 16 1 0 -0.421707 -2.544809 0.495620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081494 0.000000 3 H 1.082265 1.809404 0.000000 4 C 1.331607 2.127572 2.125248 0.000000 5 H 2.125248 3.099570 2.512290 1.082266 0.000000 6 H 2.127571 2.520963 3.099570 1.081494 1.809406 7 C 2.901966 3.408371 2.779827 3.220178 3.376844 8 H 3.590133 4.157018 3.147642 4.010479 3.991928 9 C 2.488618 2.562502 2.556099 3.180173 3.732294 10 H 2.922046 2.774766 2.744898 3.913469 4.507803 11 H 2.462537 2.262687 2.946584 2.982588 3.745001 12 C 3.220044 3.912060 3.376584 2.901975 2.779879 13 H 4.010266 4.829850 3.991538 3.590105 3.147653 14 C 3.180071 3.740058 3.732089 2.488545 2.555958 15 H 2.982626 3.237520 3.744977 2.462514 2.946491 16 H 3.913311 4.530876 4.507515 2.921890 2.744585 6 7 8 9 10 6 H 0.000000 7 C 3.912173 0.000000 8 H 4.830033 1.092141 0.000000 9 C 3.740071 1.340198 2.119057 0.000000 10 H 4.530905 2.132346 2.492213 1.079689 0.000000 11 H 3.237388 2.137818 3.101607 1.083278 1.806349 12 C 3.408477 1.462655 2.168238 2.470236 3.462737 13 H 4.157133 2.168238 2.398709 3.398821 4.291672 14 C 2.562565 2.470236 3.398826 2.943916 4.018424 15 H 2.262710 2.771438 3.836830 2.726591 3.753126 16 H 2.774811 3.462738 4.291680 4.018420 5.089136 11 12 13 14 15 11 H 0.000000 12 C 2.771441 0.000000 13 H 3.836831 1.092141 0.000000 14 C 2.726585 1.340198 2.119058 0.000000 15 H 2.126689 2.137817 3.101606 1.083279 0.000000 16 H 3.753114 2.132347 2.492215 1.079690 1.806351 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486265 3.3476406 2.2037927 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2811542529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869636082300E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012600766 -0.000207046 -0.004729768 2 1 0.000770488 0.000029247 -0.000312164 3 1 0.000674559 0.000021573 -0.000207239 4 6 0.012601705 0.000223730 -0.004730194 5 1 0.000674511 -0.000020661 -0.000207185 6 1 0.000770769 -0.000028214 -0.000312253 7 6 -0.001350358 0.000445559 0.000243184 8 1 -0.000075896 -0.000119386 -0.000111800 9 6 -0.010653897 0.003771424 0.004392841 10 1 -0.001616665 0.000366671 0.000672426 11 1 -0.000350874 0.000404760 0.000052013 12 6 -0.001350795 -0.000447300 0.000243821 13 1 -0.000076172 0.000119294 -0.000111709 14 6 -0.010651330 -0.003785606 0.004393552 15 1 -0.000350417 -0.000405227 0.000052030 16 1 -0.001616395 -0.000368816 0.000672445 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601705 RMS 0.003736430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002327175 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61247 # 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 1.678633 0.666460 -0.325996 2 1 0 2.049172 1.262325 0.496811 3 1 0 1.350478 1.257270 -1.171194 4 6 0 1.679526 -0.664423 -0.325854 5 1 0 1.352188 -1.255853 -1.170936 6 1 0 2.050855 -1.259614 0.497085 7 6 0 -1.242489 0.731149 -0.273534 8 1 0 -1.808668 1.196255 -1.083775 9 6 0 -0.532472 1.476894 0.583163 10 1 0 -0.452641 2.550901 0.506969 11 1 0 -0.018427 1.070201 1.445271 12 6 0 -1.241529 -0.732675 -0.273564 13 1 0 -1.807048 -1.198489 -1.083858 14 6 0 -0.530588 -1.477522 0.583147 15 1 0 -0.017134 -1.070188 1.445306 16 1 0 -0.449348 -2.551421 0.506920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.082175 1.808435 0.000000 4 C 1.330883 2.127386 2.125036 0.000000 5 H 2.125036 3.099740 2.513124 1.082176 0.000000 6 H 2.127386 2.521940 3.099740 1.081372 1.808437 7 C 2.922309 3.422077 2.793935 3.238600 3.389079 8 H 3.607794 4.169598 3.160944 4.025428 4.001430 9 C 2.524353 2.591984 2.582925 3.210060 3.754559 10 H 2.964334 2.814178 2.782256 3.946902 4.534771 11 H 2.486043 2.282861 2.958849 3.004805 3.759475 12 C 3.238468 3.924565 3.388823 2.922321 2.793987 13 H 4.025216 4.839892 4.001044 3.607770 3.160957 14 C 3.209962 3.764223 3.754359 2.524286 2.582787 15 H 3.004842 3.257281 3.759454 2.486022 2.958756 16 H 3.946747 4.559316 4.534487 2.964183 2.781947 6 7 8 9 10 6 H 0.000000 7 C 3.924679 0.000000 8 H 4.840075 1.092416 0.000000 9 C 3.764234 1.339473 2.118045 0.000000 10 H 4.559343 2.131793 2.490851 1.079662 0.000000 11 H 3.257150 2.137188 3.101117 1.082992 1.805942 12 C 3.422186 1.463824 2.167686 2.473648 3.466042 13 H 4.169716 2.167685 2.394745 3.400173 4.292211 14 C 2.592053 2.473648 3.400177 2.954416 4.029897 15 H 2.282889 2.775017 3.839610 2.737971 3.765956 16 H 2.814228 3.466043 4.292219 4.029894 5.102324 11 12 13 14 15 11 H 0.000000 12 C 2.775019 0.000000 13 H 3.839612 1.092416 0.000000 14 C 2.737966 1.339473 2.118046 0.000000 15 H 2.140389 2.137187 3.101117 1.082992 0.000000 16 H 3.765946 2.131794 2.490853 1.079662 1.805943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260996 3.2927707 2.1772453 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9432357714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849768287813E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011323601 -0.000140171 -0.004194746 2 1 0.000753189 0.000022161 -0.000295196 3 1 0.000648124 0.000015824 -0.000202502 4 6 0.011324298 0.000155109 -0.004195029 5 1 0.000648084 -0.000014960 -0.000202454 6 1 0.000753413 -0.000021156 -0.000295260 7 6 -0.001358684 0.000323099 0.000267711 8 1 -0.000078778 -0.000103626 -0.000090517 9 6 -0.009465389 0.003169853 0.003845221 10 1 -0.001460326 0.000297667 0.000587863 11 1 -0.000363251 0.000371561 0.000081703 12 6 -0.001359114 -0.000324837 0.000268266 13 1 -0.000079020 0.000103528 -0.000090434 14 6 -0.009463184 -0.003182404 0.003845777 15 1 -0.000362832 -0.000372047 0.000081718 16 1 -0.001460132 -0.000299601 0.000587881 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324298 RMS 0.003331090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002321058 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87379 # 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 1.696871 0.666181 -0.332694 2 1 0 2.063891 1.262734 0.491051 3 1 0 1.363031 1.257625 -1.175120 4 6 0 1.697765 -0.664120 -0.332552 5 1 0 1.364740 -1.256192 -1.174860 6 1 0 2.065578 -1.260003 0.491324 7 6 0 -1.244820 0.731614 -0.273086 8 1 0 -1.810293 1.194338 -1.085544 9 6 0 -0.547610 1.481791 0.589290 10 1 0 -0.480346 2.556988 0.517947 11 1 0 -0.025553 1.077149 1.447196 12 6 0 -1.243861 -0.733142 -0.273114 13 1 0 -1.808678 -1.196574 -1.085626 14 6 0 -0.545722 -1.482439 0.589276 15 1 0 -0.024251 -1.077145 1.447230 16 1 0 -0.477049 -2.557545 0.517899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081266 0.000000 3 H 1.082098 1.807583 0.000000 4 C 1.330302 2.127237 2.124870 0.000000 5 H 2.124870 3.099848 2.513818 1.082099 0.000000 6 H 2.127237 2.522737 3.099848 1.081265 1.807584 7 C 2.943022 3.437086 2.809135 3.257364 3.402113 8 H 3.625732 4.183256 3.175219 4.040710 4.011721 9 C 2.559877 2.622513 2.610352 3.239821 3.777017 10 H 3.006495 2.854638 2.820081 3.980333 4.561828 11 H 2.510706 2.305304 2.972755 3.028093 3.775258 12 C 3.257232 3.938107 3.401860 2.943036 2.809186 13 H 4.040499 4.850865 4.011338 3.625710 3.175232 14 C 3.239726 3.788892 3.776822 2.559814 2.610217 15 H 3.028131 3.278665 3.775238 2.510688 2.972661 16 H 3.980181 4.588205 4.561549 3.006350 2.819777 6 7 8 9 10 6 H 0.000000 7 C 3.938222 0.000000 8 H 4.851049 1.092686 0.000000 9 C 3.788902 1.338865 2.117090 0.000000 10 H 4.588230 2.131230 2.489329 1.079658 0.000000 11 H 3.278535 2.136674 3.100613 1.082719 1.805620 12 C 3.437198 1.464757 2.167041 2.476780 3.468961 13 H 4.183378 2.167041 2.390912 3.401364 4.292451 14 C 2.622587 2.476779 3.401367 2.964231 4.040586 15 H 2.305337 2.778648 3.842463 2.749203 3.778691 16 H 2.854693 3.468961 4.292457 4.040583 5.114534 11 12 13 14 15 11 H 0.000000 12 C 2.778650 0.000000 13 H 3.842465 1.092686 0.000000 14 C 2.749199 1.338865 2.117090 0.000000 15 H 2.154294 2.136673 3.100613 1.082720 0.000000 16 H 3.778682 2.131231 2.489331 1.079658 1.805621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050193 3.2382303 2.1509070 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6062804875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832044241345E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010123579 -0.000093798 -0.003694808 2 1 0.000721196 0.000016324 -0.000273990 3 1 0.000609307 0.000011382 -0.000191542 4 6 0.010124083 0.000107110 -0.003694978 5 1 0.000609272 -0.000010578 -0.000191498 6 1 0.000721370 -0.000015365 -0.000274033 7 6 -0.001366413 0.000234442 0.000287195 8 1 -0.000077555 -0.000088694 -0.000074586 9 6 -0.008353442 0.002622914 0.003340651 10 1 -0.001292210 0.000235042 0.000504751 11 1 -0.000365650 0.000330584 0.000101910 12 6 -0.001366815 -0.000236182 0.000287669 13 1 -0.000077763 0.000088597 -0.000074513 14 6 -0.008351602 -0.002633956 0.003341081 15 1 -0.000365276 -0.000331074 0.000101921 16 1 -0.001292081 -0.000236749 0.000504770 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124083 RMS 0.002952761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372897 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13511 # 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 1.715234 0.665957 -0.339331 2 1 0 2.079663 1.263061 0.485045 3 1 0 1.376239 1.257923 -1.179244 4 6 0 1.716129 -0.663872 -0.339190 5 1 0 1.377947 -1.256473 -1.178984 6 1 0 2.081354 -1.260309 0.485318 7 6 0 -1.247470 0.731984 -0.272554 8 1 0 -1.812068 1.192500 -1.087223 9 6 0 -0.562633 1.486324 0.595290 10 1 0 -0.507751 2.562529 0.528503 11 1 0 -0.033603 1.084030 1.449699 12 6 0 -1.246511 -0.733516 -0.272582 13 1 0 -1.810458 -1.194738 -1.087303 14 6 0 -0.560742 -1.486992 0.595276 15 1 0 -0.032294 -1.084037 1.449734 16 1 0 -0.504451 -2.563122 0.528456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081174 0.000000 3 H 1.082033 1.806846 0.000000 4 C 1.329830 2.127109 2.124739 0.000000 5 H 2.124739 3.099911 2.514397 1.082033 0.000000 6 H 2.127109 2.523370 3.099911 1.081174 1.806846 7 C 2.964192 3.453377 2.825340 3.276549 3.415903 8 H 3.643961 4.197926 3.190306 4.056335 4.022697 9 C 2.595226 2.654002 2.638250 3.269458 3.799583 10 H 3.048243 2.895724 2.857939 4.013502 4.588697 11 H 2.536503 2.329914 2.988182 3.052351 3.792150 12 C 3.276418 3.952689 3.415653 2.964207 2.825390 13 H 4.056125 4.862725 4.022317 3.643941 3.190320 14 C 3.269365 3.814011 3.799392 2.595168 2.638116 15 H 3.052390 3.301492 3.792132 2.536488 2.988088 16 H 4.013354 4.617272 4.588422 3.048103 2.857640 6 7 8 9 10 6 H 0.000000 7 C 3.952805 0.000000 8 H 4.862910 1.092946 0.000000 9 C 3.814020 1.338351 2.116193 0.000000 10 H 4.617295 2.130674 2.487729 1.079671 0.000000 11 H 3.301363 2.136250 3.100109 1.082464 1.805374 12 C 3.453492 1.465500 2.166341 2.479633 3.471515 13 H 4.198051 2.166340 2.387239 3.402393 4.292427 14 C 2.654081 2.479633 3.402396 2.973316 4.050418 15 H 2.329952 2.782240 3.845304 2.760088 3.791064 16 H 2.895785 3.471515 4.292433 4.050415 5.125652 11 12 13 14 15 11 H 0.000000 12 C 2.782242 0.000000 13 H 3.845305 1.092946 0.000000 14 C 2.760084 1.338351 2.116193 0.000000 15 H 2.168067 2.136249 3.100109 1.082464 0.000000 16 H 3.791056 2.130674 2.487730 1.079671 1.805375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854401 3.1840041 2.1247765 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2709308381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000335 0.000000 0.000045 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.816341303971E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009007695 -0.000061537 -0.003232756 2 1 0.000679500 0.000011666 -0.000250605 3 1 0.000563197 0.000008015 -0.000176590 4 6 0.009008050 0.000073349 -0.003232841 5 1 0.000563166 -0.000007278 -0.000176550 6 1 0.000679631 -0.000010764 -0.000250633 7 6 -0.001372648 0.000170416 0.000299660 8 1 -0.000073886 -0.000074556 -0.000062523 9 6 -0.007322453 0.002130836 0.002881322 10 1 -0.001121501 0.000180484 0.000426169 11 1 -0.000360801 0.000285182 0.000114950 12 6 -0.001373013 -0.000172160 0.000300059 13 1 -0.000074063 0.000074464 -0.000062458 14 6 -0.007320972 -0.002140490 0.002881653 15 1 -0.000360477 -0.000285665 0.000114956 16 1 -0.001121425 -0.000181962 0.000426189 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008050 RMS 0.002603345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441280 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39643 # 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 1.733757 0.665776 -0.345907 2 1 0 2.096426 1.263315 0.478831 3 1 0 1.390009 1.258175 -1.183508 4 6 0 1.734652 -0.663667 -0.345765 5 1 0 1.391717 -1.256707 -1.183247 6 1 0 2.098119 -1.260540 0.479103 7 6 0 -1.250493 0.732279 -0.271935 8 1 0 -1.813973 1.190764 -1.088853 9 6 0 -0.577535 1.490463 0.601161 10 1 0 -0.534524 2.567483 0.538558 11 1 0 -0.042586 1.090677 1.452759 12 6 0 -1.249535 -0.733814 -0.271962 13 1 0 -1.812367 -1.193004 -1.088931 14 6 0 -0.575642 -1.491150 0.601148 15 1 0 -0.041269 -1.090696 1.452794 16 1 0 -0.531221 -2.568111 0.538511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081098 0.000000 3 H 1.081977 1.806217 0.000000 4 C 1.329444 2.126993 2.124634 0.000000 5 H 2.124634 3.099939 2.514882 1.081977 0.000000 6 H 2.126992 2.523856 3.099939 1.081098 1.806218 7 C 2.985907 3.470952 2.842495 3.296241 3.430426 8 H 3.662509 4.213563 3.206089 4.072326 4.034287 9 C 2.630421 2.686378 2.666502 3.298963 3.822172 10 H 3.089314 2.937059 2.895449 4.046174 4.615132 11 H 2.563422 2.356631 3.005043 3.077497 3.809981 12 C 3.296112 3.968333 3.430179 2.985924 2.842546 13 H 4.072118 4.875453 4.033911 3.662491 3.206104 14 C 3.298873 3.839529 3.821985 2.630367 2.666370 15 H 3.077537 3.325614 3.809965 2.563409 3.004949 16 H 4.046029 4.646280 4.614861 3.089180 2.895155 6 7 8 9 10 6 H 0.000000 7 C 3.968449 0.000000 8 H 4.875638 1.093194 0.000000 9 C 3.839537 1.337913 2.115360 0.000000 10 H 4.646300 2.130137 2.486124 1.079695 0.000000 11 H 3.325485 2.135897 3.099616 1.082228 1.805193 12 C 3.471070 1.466093 2.165618 2.482204 3.473722 13 H 4.213691 2.165618 2.383769 3.403266 4.292187 14 C 2.686461 2.482203 3.403268 2.981613 4.059324 15 H 2.356672 2.785704 3.848052 2.770422 3.802814 16 H 2.937125 3.473723 4.292191 4.059322 5.135595 11 12 13 14 15 11 H 0.000000 12 C 2.785706 0.000000 13 H 3.848053 1.093194 0.000000 14 C 2.770419 1.337913 2.115360 0.000000 15 H 2.181373 2.135896 3.099616 1.082228 0.000000 16 H 3.802808 2.130138 2.486125 1.079695 1.805194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674225 3.1300740 2.0988538 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9377071118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802517997749E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007978312 -0.000039132 -0.002809495 2 1 0.000631767 0.000008061 -0.000226458 3 1 0.000513444 0.000005497 -0.000159331 4 6 0.007978547 0.000049569 -0.002809514 5 1 0.000513417 -0.000004828 -0.000159295 6 1 0.000631864 -0.000007223 -0.000226474 7 6 -0.001375023 0.000124116 0.000304055 8 1 -0.000069122 -0.000061264 -0.000053060 9 6 -0.006374289 0.001692909 0.002467428 10 1 -0.000955518 0.000134637 0.000354303 11 1 -0.000350209 0.000238136 0.000122227 12 6 -0.001375347 -0.000125863 0.000304384 13 1 -0.000069270 0.000061178 -0.000053005 14 6 -0.006373148 -0.001701296 0.002467682 15 1 -0.000349940 -0.000238604 0.000122231 16 1 -0.000955483 -0.000135893 0.000354322 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978547 RMS 0.002283503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496566 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.65775 # 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 1.752467 0.665630 -0.352414 2 1 0 2.114127 1.263504 0.472440 3 1 0 1.404264 1.258389 -1.187857 4 6 0 1.753363 -0.663496 -0.352273 5 1 0 1.405971 -1.256902 -1.187594 6 1 0 2.115823 -1.260706 0.472711 7 6 0 -1.253947 0.732512 -0.271229 8 1 0 -1.816008 1.189156 -1.090462 9 6 0 -0.592302 1.494173 0.606900 10 1 0 -0.560366 2.571822 0.548055 11 1 0 -0.052505 1.096921 1.456350 12 6 0 -1.252990 -0.734052 -0.271256 13 1 0 -1.814405 -1.191399 -1.090539 14 6 0 -0.590406 -1.494880 0.606888 15 1 0 -0.051182 -1.096953 1.456386 16 1 0 -0.557062 -2.572484 0.548008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081035 0.000000 3 H 1.081930 1.805690 0.000000 4 C 1.329127 2.126883 2.124550 0.000000 5 H 2.124550 3.099943 2.515292 1.081930 0.000000 6 H 2.126883 2.524211 3.099943 1.081035 1.805691 7 C 3.008253 3.489831 2.860566 3.316522 3.445672 8 H 3.681413 4.230148 3.222488 4.088722 4.046453 9 C 2.665466 2.719567 2.694999 3.328317 3.844700 10 H 3.129474 2.978309 2.932280 4.078139 4.640914 11 H 2.591441 2.385398 3.023256 3.103442 3.828587 12 C 3.316394 3.985071 3.445429 3.008272 2.860616 13 H 4.088515 4.889050 4.046080 3.681397 3.222504 14 C 3.328230 3.865392 3.844516 2.665415 2.694869 15 H 3.103483 3.350891 3.828574 2.591430 3.023162 16 H 4.077998 4.675015 4.640648 3.129345 2.931990 6 7 8 9 10 6 H 0.000000 7 C 3.985187 0.000000 8 H 4.889236 1.093425 0.000000 9 C 3.865399 1.337540 2.114599 0.000000 10 H 4.675033 2.129634 2.484580 1.079726 0.000000 11 H 3.350762 2.135600 3.099145 1.082014 1.805063 12 C 3.489950 1.466565 2.164906 2.484483 3.475600 13 H 4.230277 2.164905 2.380556 3.403988 4.291787 14 C 2.719653 2.484483 3.403990 2.989054 4.067238 15 H 2.385443 2.788950 3.850628 2.779995 3.813691 16 H 2.978379 3.475601 4.291790 4.067236 5.144307 11 12 13 14 15 11 H 0.000000 12 C 2.788952 0.000000 13 H 3.850629 1.093425 0.000000 14 C 2.779993 1.337540 2.114600 0.000000 15 H 2.193875 2.135600 3.099145 1.082014 0.000000 16 H 3.813686 2.129634 2.484581 1.079726 1.805064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510355 3.0764319 2.0731442 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6071052909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790421471911E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007035096 -0.000023675 -0.002424848 2 1 0.000580745 0.000005351 -0.000202527 3 1 0.000462662 0.000003627 -0.000141030 4 6 0.007035252 0.000032862 -0.002424824 5 1 0.000462637 -0.000003027 -0.000140996 6 1 0.000580813 -0.000004582 -0.000202533 7 6 -0.001370464 0.000090488 0.000300125 8 1 -0.000064323 -0.000048941 -0.000045172 9 6 -0.005509505 0.001308459 0.002097997 10 1 -0.000799931 0.000097372 0.000290615 11 1 -0.000334700 0.000191794 0.000124551 12 6 -0.001370748 -0.000092230 0.000300392 13 1 -0.000064445 0.000048862 -0.000045126 14 6 -0.005508675 -0.001315697 0.002098191 15 1 -0.000334486 -0.000192242 0.000124552 16 1 -0.000799927 -0.000098421 0.000290633 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035252 RMS 0.001993157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520969 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.91906 # 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 1.771385 0.665511 -0.358845 2 1 0 2.132723 1.263638 0.465901 3 1 0 1.418936 1.258573 -1.192238 4 6 0 1.772281 -0.663353 -0.358704 5 1 0 1.420642 -1.257067 -1.191974 6 1 0 2.134421 -1.260816 0.466172 7 6 0 -1.257889 0.732697 -0.270440 8 1 0 -1.818194 1.187706 -1.092060 9 6 0 -0.606909 1.497419 0.612501 10 1 0 -0.585023 2.575528 0.556968 11 1 0 -0.063340 1.102599 1.460436 12 6 0 -1.256933 -0.734241 -0.270466 13 1 0 -1.816595 -1.189952 -1.092135 14 6 0 -0.605011 -1.498145 0.612489 15 1 0 -0.062010 -1.102646 1.460471 16 1 0 -0.581718 -2.576223 0.556922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080984 0.000000 3 H 1.081890 1.805254 0.000000 4 C 1.328864 2.126778 2.124484 0.000000 5 H 2.124484 3.099929 2.515641 1.081890 0.000000 6 H 2.126777 2.524454 3.099929 1.080984 1.805254 7 C 3.031308 3.510035 2.879522 3.337465 3.461635 8 H 3.700726 4.247677 3.239456 4.105575 4.059183 9 C 2.700345 2.753494 2.723633 3.357487 3.867078 10 H 3.168523 3.019188 2.968155 4.109220 4.665863 11 H 2.620505 2.416139 3.042721 3.130074 3.847793 12 C 3.337338 4.002939 3.461394 3.031328 2.879572 13 H 4.105369 4.903539 4.058813 3.700711 3.239472 14 C 3.357403 3.891545 3.866898 2.700298 2.723504 15 H 3.130116 3.377177 3.847781 2.620496 3.042626 16 H 4.109083 4.703297 4.665601 3.168399 2.967871 6 7 8 9 10 6 H 0.000000 7 C 4.003055 0.000000 8 H 4.903724 1.093634 0.000000 9 C 3.891550 1.337221 2.113921 0.000000 10 H 4.703313 2.129173 2.483154 1.079760 0.000000 11 H 3.377047 2.135347 3.098708 1.081825 1.804973 12 C 3.510156 1.466938 2.164235 2.486457 3.477166 13 H 4.247808 2.164235 2.377658 3.404569 4.291287 14 C 2.753583 2.486457 3.404570 2.995565 4.074101 15 H 2.416187 2.791892 3.852961 2.788603 3.823457 16 H 3.019262 3.477166 4.291291 4.074099 5.151752 11 12 13 14 15 11 H 0.000000 12 C 2.791893 0.000000 13 H 3.852962 1.093634 0.000000 14 C 2.788601 1.337221 2.113921 0.000000 15 H 2.205245 2.135347 3.098708 1.081825 0.000000 16 H 3.823452 2.129174 2.483155 1.079760 1.804973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363508 3.0230887 2.0476595 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2796517081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779893252943E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-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 0.006176223 -0.000013140 -0.002078032 2 1 0.000528562 0.000003368 -0.000179502 3 1 0.000412686 0.000002238 -0.000122616 4 6 0.006176316 0.000021193 -0.002077977 5 1 0.000412663 -0.000001705 -0.000122586 6 1 0.000528609 -0.000002669 -0.000179501 7 6 -0.001355867 0.000065872 0.000288404 8 1 -0.000060271 -0.000037772 -0.000038085 9 6 -0.004727882 0.000977090 0.001771272 10 1 -0.000658855 0.000068000 0.000235867 11 1 -0.000314831 0.000148166 0.000122441 12 6 -0.001356111 -0.000067596 0.000288617 13 1 -0.000060369 0.000037699 -0.000038047 14 6 -0.004727334 -0.000983296 0.001771420 15 1 -0.000314669 -0.000148588 0.000122439 16 1 -0.000658872 -0.000068860 0.000235885 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176316 RMS 0.001731736 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508266 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18037 # 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 1.790523 0.665414 -0.365185 2 1 0 2.152172 1.263725 0.459240 3 1 0 1.433962 1.258733 -1.196599 4 6 0 1.791419 -0.663231 -0.365043 5 1 0 1.435667 -1.257208 -1.196335 6 1 0 2.153871 -1.260877 0.459511 7 6 0 -1.262368 0.732841 -0.269575 8 1 0 -1.820584 1.186443 -1.093637 9 6 0 -0.621325 1.500167 0.617953 10 1 0 -0.608302 2.578597 0.565301 11 1 0 -0.075031 1.107561 1.464954 12 6 0 -1.261413 -0.734391 -0.269600 13 1 0 -1.818989 -1.188692 -1.093711 14 6 0 -0.619426 -1.500912 0.617942 15 1 0 -0.073696 -1.107623 1.464989 16 1 0 -0.604997 -2.579323 0.565256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080946 0.000000 3 H 1.081856 1.804898 0.000000 4 C 1.328645 2.126675 2.124431 0.000000 5 H 2.124431 3.099904 2.515941 1.081856 0.000000 6 H 2.126674 2.524602 3.099904 1.080945 1.804898 7 C 3.055132 3.531585 2.899333 3.359129 3.478300 8 H 3.720512 4.266168 3.256977 4.122950 4.072487 9 C 2.735029 2.788078 2.752289 3.386430 3.889212 10 H 3.206312 3.059470 3.002861 4.139282 4.689837 11 H 2.650509 2.448730 3.063295 3.157251 3.867402 12 C 3.359003 4.021969 3.478062 3.055153 2.899382 13 H 4.122746 4.918955 4.072120 3.720499 3.256994 14 C 3.386349 3.917928 3.889036 2.734985 2.752162 15 H 3.157295 3.404307 3.867392 2.650501 3.063200 16 H 4.139148 4.730986 4.689579 3.206193 3.002582 6 7 8 9 10 6 H 0.000000 7 C 4.022085 0.000000 8 H 4.919140 1.093818 0.000000 9 C 3.917931 1.336948 2.113335 0.000000 10 H 4.730999 2.128764 2.481894 1.079793 0.000000 11 H 3.404176 2.135129 3.098317 1.081660 1.804910 12 C 3.531707 1.467233 2.163635 2.488115 3.478435 13 H 4.266301 2.163635 2.375135 3.405019 4.290751 14 C 2.788170 2.488114 3.405020 3.001080 4.079864 15 H 2.448780 2.794452 3.854987 2.796057 3.831900 16 H 3.059547 3.478435 4.290754 4.079863 5.157921 11 12 13 14 15 11 H 0.000000 12 C 2.794453 0.000000 13 H 3.854988 1.093818 0.000000 14 C 2.796056 1.336948 2.113335 0.000000 15 H 2.215184 2.135128 3.098317 1.081660 0.000000 16 H 3.831897 2.128764 2.481895 1.079793 1.804910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234338 2.9700797 2.0224174 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9559149071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000116 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770774083824E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005398989 -0.000006061 -0.001767864 2 1 0.000476892 0.000001946 -0.000157879 3 1 0.000364768 0.000001196 -0.000104756 4 6 0.005399041 0.000013092 -0.001767789 5 1 0.000364749 -0.000000727 -0.000104729 6 1 0.000476923 -0.000001316 -0.000157874 7 6 -0.001328740 0.000047692 0.000270253 8 1 -0.000057424 -0.000027953 -0.000031316 9 6 -0.004028483 0.000698442 0.001484818 10 1 -0.000534894 0.000045492 0.000190139 11 1 -0.000291191 0.000108916 0.000116388 12 6 -0.001328952 -0.000049382 0.000270423 13 1 -0.000057501 0.000027884 -0.000031285 14 6 -0.004028174 -0.000703728 0.001484931 15 1 -0.000291077 -0.000109305 0.000116386 16 1 -0.000534925 -0.000046189 0.000190155 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399041 RMS 0.001498274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463644 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.44167 # 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 1.809882 0.665335 -0.371415 2 1 0 2.172433 1.263774 0.452484 3 1 0 1.449273 1.258873 -1.200889 4 6 0 1.810779 -0.663127 -0.371273 5 1 0 1.450978 -1.257328 -1.200623 6 1 0 2.174133 -1.260899 0.452755 7 6 0 -1.267425 0.732953 -0.268643 8 1 0 -1.823258 1.185391 -1.095159 9 6 0 -0.635516 1.502393 0.623244 10 1 0 -0.630082 2.581038 0.573089 11 1 0 -0.087470 1.111686 1.469813 12 6 0 -1.266471 -0.734510 -0.268667 13 1 0 -1.821665 -1.187643 -1.095232 14 6 0 -0.633616 -1.503156 0.623233 15 1 0 -0.086131 -1.111764 1.469848 16 1 0 -0.626777 -2.581792 0.573044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081828 1.804612 0.000000 4 C 1.328462 2.126574 2.124389 0.000000 5 H 2.124389 3.099873 2.516201 1.081828 0.000000 6 H 2.126573 2.524674 3.099873 1.080917 1.804612 7 C 3.079766 3.554493 2.919953 3.381555 3.495643 8 H 3.740851 4.285660 3.275063 4.140924 4.086394 9 C 2.769474 2.823239 2.780847 3.415099 3.911011 10 H 3.242751 3.099003 3.036254 4.168240 4.712740 11 H 2.681286 2.482993 3.084784 3.184793 3.887194 12 C 3.381431 4.042185 3.495408 3.079787 2.920001 13 H 4.140721 4.935351 4.086030 3.740839 3.275081 14 C 3.415020 3.944486 3.910838 2.769433 2.780722 15 H 3.184839 3.432102 3.887186 2.681281 3.084689 16 H 4.168111 4.757992 4.712486 3.242636 3.035978 6 7 8 9 10 6 H 0.000000 7 C 4.042300 0.000000 8 H 4.935536 1.093974 0.000000 9 C 3.944487 1.336715 2.112848 0.000000 10 H 4.758002 2.128411 2.480836 1.079825 0.000000 11 H 3.431970 2.134938 3.097979 1.081520 1.804865 12 C 3.554616 1.467464 2.163128 2.489446 3.479426 13 H 4.285795 2.163128 2.373035 3.405349 4.290236 14 C 2.823333 2.489446 3.405350 3.005549 4.084504 15 H 2.483045 2.796567 3.856656 2.802210 3.838860 16 H 3.099085 3.479426 4.290238 4.084503 5.162831 11 12 13 14 15 11 H 0.000000 12 C 2.796568 0.000000 13 H 3.856656 1.093974 0.000000 14 C 2.802208 1.336715 2.112849 0.000000 15 H 2.223450 2.134938 3.097979 1.081520 0.000000 16 H 3.838857 2.128412 2.480837 1.079825 1.804865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123288 2.9174670 1.9974377 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6364745442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762908211576E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004700120 -0.000001376 -0.001492860 2 1 0.000427058 0.000000937 -0.000138011 3 1 0.000319703 0.000000396 -0.000087879 4 6 0.004700142 0.000007491 -0.001492774 5 1 0.000319687 0.000000014 -0.000087855 6 1 0.000427077 -0.000000373 -0.000138002 7 6 -0.001287740 0.000034160 0.000247753 8 1 -0.000055916 -0.000019647 -0.000024666 9 6 -0.003409452 0.000471686 0.001235588 10 1 -0.000429180 0.000028697 0.000152849 11 1 -0.000264559 0.000075300 0.000107038 12 6 -0.001287923 -0.000035799 0.000247887 13 1 -0.000055975 0.000019580 -0.000024643 14 6 -0.003409337 -0.000476159 0.001235675 15 1 -0.000264486 -0.000075653 0.000107037 16 1 -0.000429218 -0.000029255 0.000152863 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700142 RMS 0.001291435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400525 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70298 # 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 1.829455 0.665271 -0.377514 2 1 0 2.193474 1.263793 0.445652 3 1 0 1.464797 1.258996 -1.205050 4 6 0 1.830351 -0.663037 -0.377371 5 1 0 1.466501 -1.257431 -1.204783 6 1 0 2.195175 -1.260890 0.445924 7 6 0 -1.273087 0.733040 -0.267653 8 1 0 -1.826318 1.184566 -1.096576 9 6 0 -0.649447 1.504090 0.628355 10 1 0 -0.650325 2.582876 0.580381 11 1 0 -0.100501 1.114900 1.474892 12 6 0 -1.272134 -0.734604 -0.267677 13 1 0 -1.824728 -1.186821 -1.096647 14 6 0 -0.647546 -1.504872 0.628345 15 1 0 -0.099158 -1.114996 1.474927 16 1 0 -0.647021 -2.583656 0.580337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080898 0.000000 3 H 1.081805 1.804386 0.000000 4 C 1.328309 2.126476 2.124357 0.000000 5 H 2.124357 3.099838 2.516428 1.081805 0.000000 6 H 2.126476 2.524684 3.099838 1.080898 1.804387 7 C 3.105226 3.578764 2.941318 3.404761 3.513620 8 H 3.761834 4.306213 3.293743 4.159582 4.100941 9 C 2.803630 2.858902 2.809176 3.443447 3.932382 10 H 3.277816 3.137726 3.068250 4.196069 4.734524 11 H 2.712619 2.518695 3.106929 3.212496 3.906930 12 C 3.404639 4.063603 3.513388 3.105249 2.941366 13 H 4.159381 4.952792 4.100579 3.761823 3.293762 14 C 3.443371 3.971181 3.932212 2.803592 2.809053 15 H 3.212543 3.460376 3.906926 2.712615 3.106834 16 H 4.195943 4.784288 4.734274 3.277706 3.067979 6 7 8 9 10 6 H 0.000000 7 C 4.063717 0.000000 8 H 4.952976 1.094099 0.000000 9 C 3.971180 1.336517 2.112465 0.000000 10 H 4.784296 2.128119 2.480003 1.079852 0.000000 11 H 3.460243 2.134770 3.097700 1.081404 1.804829 12 C 3.578888 1.467644 2.162731 2.490454 3.480161 13 H 4.306349 2.162731 2.371388 3.405572 4.289786 14 C 2.858998 2.490454 3.405573 3.008962 4.088030 15 H 2.518749 2.798201 3.857939 2.806975 3.844249 16 H 3.137811 3.480161 4.289788 4.088029 5.166533 11 12 13 14 15 11 H 0.000000 12 C 2.798202 0.000000 13 H 3.857939 1.094099 0.000000 14 C 2.806974 1.336517 2.112466 0.000000 15 H 2.229896 2.134769 3.097700 1.081404 0.000000 16 H 3.844246 2.128119 2.480004 1.079852 1.804829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030426 2.8653358 1.9727373 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3218543289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756147128852E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004075836 0.000001698 -0.001251218 2 1 0.000380072 0.000000211 -0.000120138 3 1 0.000277928 -0.000000248 -0.000072217 4 6 0.004075841 0.000003600 -0.001251129 5 1 0.000277913 0.000000604 -0.000072195 6 1 0.000380082 0.000000291 -0.000120128 7 6 -0.001232973 0.000024033 0.000223397 8 1 -0.000055588 -0.000012946 -0.000018174 9 6 -0.002867735 0.000294937 0.001020054 10 1 -0.000341480 0.000016525 0.000122886 11 1 -0.000235943 0.000048081 0.000095249 12 6 -0.001233125 -0.000025603 0.000223497 13 1 -0.000055633 0.000012880 -0.000018155 14 6 -0.002867769 -0.000298698 0.001020123 15 1 -0.000235904 -0.000048396 0.000095250 16 1 -0.000341522 -0.000016969 0.000122896 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075841 RMS 0.001109533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334653 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.96428 # 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 1.849227 0.665219 -0.383455 2 1 0 2.215275 1.263789 0.438760 3 1 0 1.480444 1.259105 -1.209021 4 6 0 1.850124 -0.662959 -0.383313 5 1 0 1.482147 -1.257520 -1.208753 6 1 0 2.216977 -1.260858 0.439033 7 6 0 -1.279366 0.733105 -0.266611 8 1 0 -1.829889 1.183967 -1.097820 9 6 0 -0.663083 1.505277 0.633263 10 1 0 -0.669070 2.584155 0.587232 11 1 0 -0.113924 1.117192 1.480049 12 6 0 -1.278413 -0.734677 -0.266635 13 1 0 -1.828301 -1.186227 -1.097890 14 6 0 -0.661184 -1.506077 0.633253 15 1 0 -0.112579 -1.117306 1.480084 16 1 0 -0.665768 -2.584960 0.587189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080887 0.000000 3 H 1.081786 1.804213 0.000000 4 C 1.328179 2.126382 2.124333 0.000000 5 H 2.124333 3.099803 2.516626 1.081786 0.000000 6 H 2.126381 2.524647 3.099803 1.080887 1.804213 7 C 3.131510 3.604399 2.963337 3.428749 3.532163 8 H 3.783559 4.327910 3.313053 4.179013 4.116157 9 C 2.837450 2.895012 2.837133 3.471439 3.953238 10 H 3.311551 3.175666 3.098822 4.222801 4.755183 11 H 2.744247 2.555571 3.129417 3.240145 3.926367 12 C 3.428628 4.086234 3.531934 3.131533 2.963384 13 H 4.178814 4.971356 4.115798 3.783549 3.313072 14 C 3.471367 3.998000 3.953072 2.837414 2.837011 15 H 3.240195 3.488965 3.926365 2.744246 3.129323 16 H 4.222679 4.809918 4.754938 3.311445 3.098555 6 7 8 9 10 6 H 0.000000 7 C 4.086347 0.000000 8 H 4.971540 1.094194 0.000000 9 C 3.997997 1.336349 2.112184 0.000000 10 H 4.809922 2.127885 2.479401 1.079875 0.000000 11 H 3.488830 2.134620 3.097484 1.081311 1.804796 12 C 3.604523 1.467783 2.162450 2.491153 3.480666 13 H 4.328046 2.162450 2.370194 3.405704 4.289433 14 C 2.895110 2.491153 3.405704 3.011355 4.090499 15 H 2.555627 2.799349 3.858834 2.810357 3.848075 16 H 3.175754 3.480666 4.289434 4.090498 5.169116 11 12 13 14 15 11 H 0.000000 12 C 2.799350 0.000000 13 H 3.858834 1.094194 0.000000 14 C 2.810356 1.336349 2.112185 0.000000 15 H 2.234498 2.134620 3.097484 1.081311 0.000000 16 H 3.848073 2.127885 2.479401 1.079875 1.804796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955292 2.8137875 1.9483229 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0124377847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750352558446E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003521833 0.000003741 -0.001040797 2 1 0.000336649 -0.000000345 -0.000104409 3 1 0.000239612 -0.000000807 -0.000057838 4 6 0.003521831 0.000000834 -0.001040710 5 1 0.000239600 0.000001114 -0.000057819 6 1 0.000336654 0.000000790 -0.000104398 7 6 -0.001166008 0.000016439 0.000199620 8 1 -0.000056078 -0.000007839 -0.000012024 9 6 -0.002398897 0.000164742 0.000834438 10 1 -0.000270446 0.000008049 0.000098843 11 1 -0.000206499 0.000027458 0.000082033 12 6 -0.001166135 -0.000017923 0.000199693 13 1 -0.000056109 0.000007772 -0.000012010 14 6 -0.002399034 -0.000167889 0.000834493 15 1 -0.000206485 -0.000027734 0.000082034 16 1 -0.000270488 -0.000008401 0.000098852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521833 RMS 0.000950589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279531 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.22558 # 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 1.869182 0.665177 -0.389215 2 1 0 2.237838 1.263769 0.431812 3 1 0 1.496109 1.259202 -1.212733 4 6 0 1.870078 -0.662891 -0.389072 5 1 0 1.497812 -1.257597 -1.212463 6 1 0 2.239541 -1.260808 0.432086 7 6 0 -1.286260 0.733155 -0.265514 8 1 0 -1.834101 1.183579 -1.098815 9 6 0 -0.676400 1.506004 0.637936 10 1 0 -0.686424 2.584943 0.593677 11 1 0 -0.127517 1.118622 1.485131 12 6 0 -1.285308 -0.734735 -0.265538 13 1 0 -1.832515 -1.185844 -1.098885 14 6 0 -0.674502 -1.506821 0.637926 15 1 0 -0.126172 -1.118754 1.485166 16 1 0 -0.683125 -2.585771 0.593634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080882 0.000000 3 H 1.081772 1.804082 0.000000 4 C 1.328068 2.126292 2.124315 0.000000 5 H 2.124314 3.099769 2.516799 1.081772 0.000000 6 H 2.126292 2.524578 3.099769 1.080882 1.804083 7 C 3.158597 3.631402 2.985888 3.453502 3.551177 8 H 3.806124 4.350856 3.333017 4.199302 4.132058 9 C 2.870891 2.931544 2.864557 3.499057 3.973495 10 H 3.344055 3.212945 3.127965 4.248521 4.774740 11 H 2.775895 2.593348 3.151888 3.267539 3.945266 12 C 3.453383 4.110094 3.550950 3.158620 2.985935 13 H 4.199103 4.991134 4.131701 3.806115 3.333036 14 C 3.498988 4.024969 3.973333 2.870858 2.864437 15 H 3.267591 3.517744 3.945267 2.775895 3.151794 16 H 4.248402 4.834995 4.774499 3.343953 3.127702 6 7 8 9 10 6 H 0.000000 7 C 4.110207 0.000000 8 H 4.991317 1.094259 0.000000 9 C 4.024964 1.336206 2.111998 0.000000 10 H 4.834996 2.127706 2.479015 1.079894 0.000000 11 H 3.517607 2.134486 3.097326 1.081239 1.804762 12 C 3.631527 1.467890 2.162280 2.491574 3.480974 13 H 4.350992 2.162280 2.369423 3.405758 4.289187 14 C 2.931644 2.491574 3.405759 3.012825 4.092021 15 H 2.593407 2.800045 3.859368 2.812455 3.850456 16 H 3.213036 3.480974 4.289188 4.092020 5.170716 11 12 13 14 15 11 H 0.000000 12 C 2.800045 0.000000 13 H 3.859368 1.094259 0.000000 14 C 2.812455 1.336206 2.111998 0.000000 15 H 2.237377 2.134486 3.097326 1.081239 0.000000 16 H 3.850454 2.127706 2.479015 1.079894 1.804762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896829 2.7629301 1.9241867 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7083993271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745398428423E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003033275 0.000005178 -0.000859131 2 1 0.000297222 -0.000000834 -0.000090903 3 1 0.000204753 -0.000001348 -0.000044677 4 6 0.003033265 -0.000001240 -0.000859046 5 1 0.000204742 0.000001611 -0.000044660 6 1 0.000297224 0.000001226 -0.000090893 7 6 -0.001089593 0.000010753 0.000178300 8 1 -0.000056935 -0.000004210 -0.000006446 9 6 -0.001997169 0.000075829 0.000675034 10 1 -0.000213977 0.000002512 0.000079306 11 1 -0.000177384 0.000013063 0.000068404 12 6 -0.001089698 -0.000012141 0.000178352 13 1 -0.000056955 0.000004141 -0.000006438 14 6 -0.001997367 -0.000078450 0.000675078 15 1 -0.000177389 -0.000013300 0.000068407 16 1 -0.000214016 -0.000002790 0.000079313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033275 RMS 0.000812430 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247787 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48689 # 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 1.889299 0.665143 -0.394766 2 1 0 2.261199 1.263739 0.424797 3 1 0 1.511661 1.259287 -1.216102 4 6 0 1.890195 -0.662831 -0.394622 5 1 0 1.513362 -1.257662 -1.215831 6 1 0 2.262902 -1.260747 0.425071 7 6 0 -1.293758 0.733191 -0.264351 8 1 0 -1.839086 1.183371 -1.099485 9 6 0 -0.689377 1.506344 0.642336 10 1 0 -0.702536 2.585330 0.599718 11 1 0 -0.141051 1.119318 1.489984 12 6 0 -1.292807 -0.734781 -0.264374 13 1 0 -1.837501 -1.185641 -1.099555 14 6 0 -0.687480 -1.507178 0.642327 15 1 0 -0.139707 -1.119468 1.490019 16 1 0 -0.699239 -2.586179 0.599675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080884 0.000000 3 H 1.081763 1.803989 0.000000 4 C 1.327974 2.126209 2.124301 0.000000 5 H 2.124301 3.099739 2.516950 1.081763 0.000000 6 H 2.126208 2.524486 3.099739 1.080884 1.803989 7 C 3.186455 3.659799 3.008817 3.478995 3.570537 8 H 3.829627 4.375183 3.353634 4.220525 4.148624 9 C 2.903924 2.968515 2.891262 3.526301 3.993066 10 H 3.375459 3.249758 3.155671 4.273350 4.793225 11 H 2.807290 2.631783 3.173948 3.294504 3.963401 12 C 3.478878 4.135214 3.570312 3.186479 3.008863 13 H 4.220328 5.012230 4.148269 3.829619 3.353653 14 C 3.526235 4.052161 3.992907 2.903893 2.891144 15 H 3.294559 3.546649 3.963405 2.807293 3.173855 16 H 4.273235 4.859695 4.792987 3.375361 3.155411 6 7 8 9 10 6 H 0.000000 7 C 4.135326 0.000000 8 H 5.012413 1.094300 0.000000 9 C 4.052153 1.336085 2.111891 0.000000 10 H 4.859694 2.127575 2.478815 1.079907 0.000000 11 H 3.546510 2.134366 3.097221 1.081184 1.804725 12 C 3.659923 1.467972 2.162207 2.491765 3.481122 13 H 4.375320 2.162207 2.369013 3.405754 4.289044 14 C 2.968616 2.491765 3.405754 3.013523 4.092758 15 H 2.631844 2.800356 3.859597 2.813466 3.851615 16 H 3.249851 3.481122 4.289044 4.092757 5.171510 11 12 13 14 15 11 H 0.000000 12 C 2.800357 0.000000 13 H 3.859597 1.094300 0.000000 14 C 2.813466 1.336085 2.111891 0.000000 15 H 2.238786 2.134366 3.097221 1.081184 0.000000 16 H 3.851614 2.127575 2.478816 1.079907 1.804724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853424 2.7128691 1.9003052 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4096858240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741171705247E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002604913 0.000006339 -0.000703498 2 1 0.000261942 -0.000001351 -0.000079658 3 1 0.000173232 -0.000001946 -0.000032558 4 6 0.002604905 -0.000002959 -0.000703420 5 1 0.000173223 0.000002168 -0.000032543 6 1 0.000261941 0.000001695 -0.000079648 7 6 -0.001007161 0.000006478 0.000160383 8 1 -0.000057743 -0.000001846 -0.000001619 9 6 -0.001655763 0.000021221 0.000538532 10 1 -0.000169630 -0.000000721 0.000063102 11 1 -0.000149595 0.000004049 0.000055223 12 6 -0.001007242 -0.000007759 0.000160415 13 1 -0.000057755 0.000001777 -0.000001614 14 6 -0.001655990 -0.000023395 0.000538571 15 1 -0.000149611 -0.000004249 0.000055227 16 1 -0.000169666 0.000000500 0.000063106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604913 RMS 0.000692842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261449 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.74819 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.909562 0.665115 -0.400081 2 1 0 2.285432 1.263702 0.417684 3 1 0 1.526933 1.259361 -1.219024 4 6 0 1.910458 -0.662778 -0.399937 5 1 0 1.528633 -1.257717 -1.218752 6 1 0 2.287135 -1.260678 0.417959 7 6 0 -1.301847 0.733217 -0.263101 8 1 0 -1.844966 1.183300 -1.099755 9 6 0 -0.701999 1.506395 0.646420 10 1 0 -0.717569 2.585417 0.605321 11 1 0 -0.154300 1.119456 1.494462 12 6 0 -1.300896 -0.734818 -0.263124 13 1 0 -1.843382 -1.185578 -1.099824 14 6 0 -0.700103 -1.507246 0.646411 15 1 0 -0.152958 -1.119624 1.494498 16 1 0 -0.714275 -2.586286 0.605278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080890 0.000000 3 H 1.081758 1.803928 0.000000 4 C 1.327893 2.126131 2.124291 0.000000 5 H 2.124291 3.099713 2.517078 1.081758 0.000000 6 H 2.126131 2.524380 3.099713 1.080890 1.803928 7 C 3.215051 3.689642 3.031932 3.505201 3.590085 8 H 3.854159 4.401054 3.374865 4.242754 4.165801 9 C 2.936523 3.005988 2.917026 3.553182 4.011845 10 H 3.405908 3.286359 3.181894 4.297422 4.810649 11 H 2.838177 2.670684 3.195172 3.320893 3.980546 12 C 3.505084 4.161651 3.589862 3.215075 3.031977 13 H 4.242558 5.034770 4.165448 3.854151 3.374883 14 C 3.553119 4.079692 4.011689 2.936495 2.916910 15 H 3.320951 3.575684 3.980553 2.838182 3.195081 16 H 4.297311 4.884244 4.810415 3.405813 3.181638 6 7 8 9 10 6 H 0.000000 7 C 4.161761 0.000000 8 H 5.034952 1.094322 0.000000 9 C 4.079682 1.335983 2.111845 0.000000 10 H 4.884240 2.127483 2.478758 1.079917 0.000000 11 H 3.575542 2.134262 3.097158 1.081143 1.804684 12 C 3.689766 1.468036 2.162207 2.491783 3.481153 13 H 4.401190 2.162207 2.368878 3.405707 4.288983 14 C 3.006090 2.491783 3.405707 3.013641 4.092906 15 H 2.670746 2.800379 3.859598 2.813655 3.851851 16 H 3.286455 3.481153 4.288984 4.092906 5.171704 11 12 13 14 15 11 H 0.000000 12 C 2.800379 0.000000 13 H 3.859598 1.094322 0.000000 14 C 2.813655 1.335983 2.111846 0.000000 15 H 2.239081 2.134262 3.097158 1.081143 0.000000 16 H 3.851850 2.127483 2.478758 1.079917 1.804684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823108 2.6637023 1.8766446 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1160768467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737572172307E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002231232 0.000007497 -0.000571048 2 1 0.000230744 -0.000002008 -0.000070714 3 1 0.000144915 -0.000002690 -0.000021214 4 6 0.002231226 -0.000004603 -0.000570977 5 1 0.000144906 0.000002876 -0.000021200 6 1 0.000230740 0.000002311 -0.000070705 7 6 -0.000922277 0.000003254 0.000145849 8 1 -0.000058203 -0.000000478 0.000002375 9 6 -0.001367373 -0.000007200 0.000422165 10 1 -0.000134979 -0.000002233 0.000049427 11 1 -0.000123875 -0.000000763 0.000043084 12 6 -0.000922338 -0.000004428 0.000145864 13 1 -0.000058208 0.000000407 0.000002375 14 6 -0.001367600 0.000005404 0.000422198 15 1 -0.000123898 0.000000596 0.000043090 16 1 -0.000135010 0.000002057 0.000049429 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231232 RMS 0.000589692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394029 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00950 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929952 0.665094 -0.405131 2 1 0 2.310662 1.263663 0.410420 3 1 0 1.541717 1.259424 -1.221371 4 6 0 1.930847 -0.662730 -0.404986 5 1 0 1.543417 -1.257762 -1.221097 6 1 0 2.312365 -1.260606 0.410696 7 6 0 -1.310512 0.733236 -0.261742 8 1 0 -1.851861 1.183319 -1.099553 9 6 0 -0.714247 1.506258 0.650137 10 1 0 -0.731678 2.585312 0.610425 11 1 0 -0.167053 1.119235 1.498428 12 6 0 -1.309561 -0.734848 -0.261764 13 1 0 -1.850277 -1.185605 -1.099622 14 6 0 -0.712354 -1.507125 0.650128 15 1 0 -0.165714 -1.119420 1.498465 16 1 0 -0.728387 -2.586199 0.610383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080901 0.000000 3 H 1.081759 1.803895 0.000000 4 C 1.327824 2.126060 2.124284 0.000000 5 H 2.124284 3.099692 2.517186 1.081759 0.000000 6 H 2.126060 2.524269 3.099692 1.080901 1.803895 7 C 3.244350 3.721028 3.054991 3.532088 3.609618 8 H 3.879805 4.428665 3.396617 4.266052 4.183487 9 C 2.968659 3.044075 2.941572 3.579709 4.029687 10 H 3.435529 3.323039 3.206521 4.320865 4.826981 11 H 2.868311 2.709925 3.215098 3.346575 3.996453 12 C 3.531973 4.189498 3.609398 3.244374 3.055036 13 H 4.265857 5.058909 4.183135 3.879797 3.396634 14 C 3.579649 4.107719 4.029534 2.968633 2.941458 15 H 3.346637 3.604908 3.996465 2.868320 3.215009 16 H 4.320756 4.908894 4.826750 3.435438 3.206268 6 7 8 9 10 6 H 0.000000 7 C 4.189607 0.000000 8 H 5.059091 1.094332 0.000000 9 C 4.107706 1.335896 2.111841 0.000000 10 H 4.908886 2.127418 2.478794 1.079925 0.000000 11 H 3.604763 2.134172 3.097126 1.081113 1.804642 12 C 3.721152 1.468084 2.162254 2.491690 3.481109 13 H 4.428801 2.162254 2.368925 3.405635 4.288979 14 C 3.044179 2.491690 3.405636 3.013384 4.092675 15 H 2.709990 2.800219 3.859456 2.813314 3.851489 16 H 3.323137 3.481109 4.288979 4.092675 5.171512 11 12 13 14 15 11 H 0.000000 12 C 2.800219 0.000000 13 H 3.859456 1.094332 0.000000 14 C 2.813314 1.335896 2.111841 0.000000 15 H 2.238656 2.134172 3.097127 1.081113 0.000000 16 H 3.851489 2.127418 2.478794 1.079925 1.804642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803884 2.6155184 1.8531709 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8273203298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734511453370E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001906726 0.000008930 -0.000458935 2 1 0.000203364 -0.000002952 -0.000064171 3 1 0.000119678 -0.000003710 -0.000010268 4 6 0.001906721 -0.000006458 -0.000458871 5 1 0.000119669 0.000003865 -0.000010256 6 1 0.000203358 0.000003217 -0.000064162 7 6 -0.000838184 0.000000838 0.000133960 8 1 -0.000058153 0.000000188 0.000005555 9 6 -0.001124736 -0.000017793 0.000323669 10 1 -0.000107851 -0.000002583 0.000037838 11 1 -0.000100682 -0.000002667 0.000032291 12 6 -0.000838221 -0.000001904 0.000133959 13 1 -0.000058151 -0.000000258 0.000005552 14 6 -0.001124951 0.000016315 0.000323701 15 1 -0.000100708 0.000002531 0.000032299 16 1 -0.000107877 0.000002442 0.000037839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906726 RMS 0.000501029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002829418 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27080 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950444 0.665077 -0.409881 2 1 0 2.337066 1.263624 0.402920 3 1 0 1.555748 1.259476 -1.222975 4 6 0 1.951340 -0.662686 -0.409735 5 1 0 1.557447 -1.257796 -1.222700 6 1 0 2.338768 -1.260533 0.403198 7 6 0 -1.319741 0.733249 -0.260249 8 1 0 -1.859883 1.183385 -1.098814 9 6 0 -0.726100 1.506029 0.653436 10 1 0 -0.744988 2.585108 0.614958 11 1 0 -0.179105 1.118838 1.501753 12 6 0 -1.318791 -0.734872 -0.260272 13 1 0 -1.858298 -1.185680 -1.098884 14 6 0 -0.724210 -1.506911 0.653428 15 1 0 -0.177770 -1.119039 1.501791 16 1 0 -0.741700 -2.586014 0.614915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081767 1.803888 0.000000 4 C 1.327764 2.125998 2.124279 0.000000 5 H 2.124279 3.099679 2.517273 1.081767 0.000000 6 H 2.125998 2.524158 3.099679 1.080917 1.803889 7 C 3.274317 3.754109 3.077693 3.559628 3.628882 8 H 3.906644 4.458254 3.418734 4.290481 4.201530 9 C 3.000289 3.082938 2.964547 3.605876 4.046382 10 H 3.464415 3.360110 3.229348 4.343771 4.842118 11 H 2.897451 2.749457 3.233209 3.371410 4.010816 12 C 3.559514 4.218899 3.628664 3.274341 3.077737 13 H 4.290285 5.084840 4.201179 3.906634 3.418750 14 C 3.605819 4.136427 4.046232 3.000266 2.964435 15 H 3.371477 3.634419 4.010832 2.897464 3.233123 16 H 4.343666 4.933909 4.841890 3.464327 3.229098 6 7 8 9 10 6 H 0.000000 7 C 4.219007 0.000000 8 H 5.085022 1.094334 0.000000 9 C 4.136412 1.335821 2.111858 0.000000 10 H 4.933898 2.127372 2.478877 1.079931 0.000000 11 H 3.634269 2.134099 3.097116 1.081093 1.804600 12 C 3.754232 1.468122 2.162324 2.491542 3.481027 13 H 4.458388 2.162324 2.369066 3.405554 4.289005 14 C 3.083043 2.491542 3.405554 3.012941 4.092253 15 H 2.749526 2.799974 3.859250 2.812713 3.850834 16 H 3.360210 3.481027 4.289005 4.092253 5.171123 11 12 13 14 15 11 H 0.000000 12 C 2.799974 0.000000 13 H 3.859250 1.094334 0.000000 14 C 2.812712 1.335821 2.111858 0.000000 15 H 2.237877 2.134099 3.097116 1.081093 0.000000 16 H 3.850833 2.127372 2.478878 1.079931 1.804599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794106 2.5684023 1.8298628 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5433161149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731911680933E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001626111 0.000010982 -0.000364443 2 1 0.000179371 -0.000004392 -0.000060263 3 1 0.000097470 -0.000005205 0.000000806 4 6 0.001626110 -0.000008876 -0.000364386 5 1 0.000097460 0.000005333 0.000000816 6 1 0.000179363 0.000004625 -0.000060255 7 6 -0.000757492 -0.000000914 0.000123729 8 1 -0.000057540 0.000000415 0.000008035 9 6 -0.000921103 -0.000018110 0.000241071 10 1 -0.000086454 -0.000002275 0.000028122 11 1 -0.000080226 -0.000002861 0.000022894 12 6 -0.000757513 -0.000000049 0.000123716 13 1 -0.000057534 -0.000000484 0.000008029 14 6 -0.000921295 0.000016899 0.000241100 15 1 -0.000080253 0.000002752 0.000022903 16 1 -0.000086475 0.000002162 0.000028123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626111 RMS 0.000425111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003980124 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53209 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.971007 0.665065 -0.414290 2 1 0 2.364881 1.263590 0.395065 3 1 0 1.568684 1.259517 -1.223620 4 6 0 1.971902 -0.662647 -0.414143 5 1 0 1.570383 -1.257820 -1.223343 6 1 0 2.366583 -1.260461 0.395344 7 6 0 -1.329531 0.733257 -0.258607 8 1 0 -1.869141 1.183463 -1.097477 9 6 0 -0.737522 1.505777 0.656263 10 1 0 -0.757583 2.584880 0.618853 11 1 0 -0.190258 1.118404 1.504305 12 6 0 -1.328581 -0.734893 -0.258630 13 1 0 -1.867556 -1.185770 -1.097548 14 6 0 -0.735634 -1.506675 0.656255 15 1 0 -0.188927 -1.118621 1.504345 16 1 0 -0.754298 -2.585801 0.618811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080937 0.000000 3 H 1.081782 1.803909 0.000000 4 C 1.327712 2.125944 2.124277 0.000000 5 H 2.124277 3.099674 2.517337 1.081782 0.000000 6 H 2.125944 2.524052 3.099674 1.080937 1.803910 7 C 3.304911 3.789092 3.099654 3.587785 3.647548 8 H 3.934745 4.490105 3.440980 4.316095 4.219720 9 C 3.031338 3.122785 2.985497 3.631641 4.061627 10 H 3.492603 3.397892 3.250049 4.366188 4.855868 11 H 2.925336 2.789306 3.248903 3.395221 4.023228 12 C 3.587672 4.250048 3.647331 3.304935 3.099697 13 H 4.315899 5.112805 4.219368 3.934734 3.440994 14 C 3.631587 4.166027 4.061481 3.031318 2.985387 15 H 3.395292 3.664337 4.023249 2.925353 3.248820 16 H 4.366086 4.959551 4.855643 3.492518 3.249801 6 7 8 9 10 6 H 0.000000 7 C 4.250156 0.000000 8 H 5.112987 1.094334 0.000000 9 C 4.166008 1.335757 2.111883 0.000000 10 H 4.959538 2.127337 2.478975 1.079937 0.000000 11 H 3.664182 2.134043 3.097120 1.081079 1.804559 12 C 3.789214 1.468150 2.162396 2.491381 3.480934 13 H 4.490238 2.162396 2.369233 3.405474 4.289040 14 C 3.122891 2.491381 3.405474 3.012453 4.091784 15 H 2.789379 2.799719 3.859039 2.812057 3.850115 16 H 3.397994 3.480934 4.289040 4.091784 5.170682 11 12 13 14 15 11 H 0.000000 12 C 2.799719 0.000000 13 H 3.859039 1.094334 0.000000 14 C 2.812057 1.335757 2.111883 0.000000 15 H 2.237025 2.134043 3.097120 1.081079 0.000000 16 H 3.850114 2.127337 2.478975 1.079937 1.804559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792803 2.5224430 1.8067234 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2642993597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729704129261E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001384487 0.000014149 -0.000285062 2 1 0.000158159 -0.000006656 -0.000059459 3 1 0.000078381 -0.000007483 0.000012765 4 6 0.001384492 -0.000012356 -0.000285009 5 1 0.000078369 0.000007588 0.000012773 6 1 0.000158149 0.000006859 -0.000059453 7 6 -0.000682042 -0.000002028 0.000114364 8 1 -0.000056384 0.000000400 0.000010001 9 6 -0.000750545 -0.000014031 0.000172446 10 1 -0.000069397 -0.000001719 0.000020150 11 1 -0.000062546 -0.000002268 0.000014758 12 6 -0.000682043 0.000001162 0.000114337 13 1 -0.000056373 -0.000000469 0.000009991 14 6 -0.000750718 0.000013042 0.000172478 15 1 -0.000062573 0.000002183 0.000014770 16 1 -0.000069414 0.000001628 0.000020150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384492 RMS 0.000360409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006566120 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79338 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991590 0.665055 -0.418309 2 1 0 2.394406 1.263560 0.386685 3 1 0 1.580095 1.259544 -1.223023 4 6 0 1.992485 -0.662611 -0.418161 5 1 0 1.581794 -1.257832 -1.222745 6 1 0 2.396108 -1.260394 0.386965 7 6 0 -1.339878 0.733262 -0.256808 8 1 0 -1.879744 1.183532 -1.095479 9 6 0 -0.748460 1.505547 0.658561 10 1 0 -0.769497 2.584669 0.622059 11 1 0 -0.200306 1.118019 1.505948 12 6 0 -1.338928 -0.734910 -0.256831 13 1 0 -1.878155 -1.185852 -1.095553 14 6 0 -0.746574 -1.506459 0.658553 15 1 0 -0.198980 -1.118249 1.505990 16 1 0 -0.766215 -2.585606 0.622017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080964 0.000000 3 H 1.081808 1.803961 0.000000 4 C 1.327667 2.125901 2.124276 0.000000 5 H 2.124276 3.099681 2.517377 1.081808 0.000000 6 H 2.125901 2.523955 3.099681 1.080964 1.803962 7 C 3.336077 3.826248 3.120383 3.616509 3.665195 8 H 3.964165 4.524552 3.463024 4.342944 4.237771 9 C 3.061690 3.163871 3.003839 3.656914 4.075004 10 H 3.520069 3.436716 3.268160 4.388101 4.867924 11 H 2.951668 2.829569 3.261463 3.417773 4.033152 12 C 3.616397 4.283198 3.664979 3.336100 3.120425 13 H 4.342746 5.143096 4.237418 3.964151 3.463035 14 C 3.656863 4.196746 4.074861 3.061672 3.003730 15 H 3.417850 3.694796 4.033178 2.951692 3.261385 16 H 4.388002 4.986079 4.867702 3.519986 3.267915 6 7 8 9 10 6 H 0.000000 7 C 4.283304 0.000000 8 H 5.143279 1.094335 0.000000 9 C 4.196725 1.335702 2.111908 0.000000 10 H 4.986064 2.127310 2.479066 1.079944 0.000000 11 H 3.694636 2.134003 3.097132 1.081071 1.804522 12 C 3.826369 1.468172 2.162460 2.491234 3.480848 13 H 4.524682 2.162460 2.369385 3.405402 4.289073 14 C 3.163978 2.491234 3.405402 3.012007 4.091355 15 H 2.829648 2.799500 3.858861 2.811472 3.849471 16 H 3.436818 3.480848 4.289073 4.091355 5.170276 11 12 13 14 15 11 H 0.000000 12 C 2.799500 0.000000 13 H 3.858861 1.094335 0.000000 14 C 2.811471 1.335702 2.111908 0.000000 15 H 2.236269 2.134003 3.097132 1.081071 0.000000 16 H 3.849471 2.127310 2.479066 1.079944 1.804522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799848 2.4777474 1.7837883 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9909847925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727827942149E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177429 0.000019192 -0.000218524 2 1 0.000138884 -0.000010250 -0.000062602 3 1 0.000062734 -0.000011040 0.000026716 4 6 0.001177444 -0.000017669 -0.000218478 5 1 0.000062719 0.000011128 0.000026722 6 1 0.000138869 0.000010425 -0.000062597 7 6 -0.000612922 -0.000002456 0.000105517 8 1 -0.000054727 0.000000258 0.000011690 9 6 -0.000608074 -0.000009377 0.000115781 10 1 -0.000055661 -0.000001185 0.000013762 11 1 -0.000047575 -0.000001466 0.000007633 12 6 -0.000612906 0.000001680 0.000105480 13 1 -0.000054711 -0.000000325 0.000011676 14 6 -0.000608227 0.000008574 0.000115815 15 1 -0.000047604 0.000001401 0.000007649 16 1 -0.000055673 0.000001111 0.000013760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177444 RMS 0.000305601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011460811 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.05464 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012117 0.665050 -0.421876 2 1 0 2.425998 1.263539 0.377546 3 1 0 1.589444 1.259555 -1.220817 4 6 0 2.013012 -0.662579 -0.421728 5 1 0 1.591142 -1.257832 -1.220537 6 1 0 2.427700 -1.260331 0.377828 7 6 0 -1.350776 0.733263 -0.254855 8 1 0 -1.891789 1.183585 -1.092764 9 6 0 -0.758839 1.505356 0.660272 10 1 0 -0.780718 2.584495 0.624539 11 1 0 -0.209036 1.117714 1.506535 12 6 0 -1.349826 -0.734926 -0.254880 13 1 0 -1.890197 -1.185920 -1.092841 14 6 0 -0.756956 -1.506282 0.660265 15 1 0 -0.207717 -1.117957 1.506581 16 1 0 -0.777438 -2.585447 0.624496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081000 0.000000 3 H 1.081849 1.804052 0.000000 4 C 1.327629 2.125871 2.124278 0.000000 5 H 2.124277 3.099704 2.517388 1.081849 0.000000 6 H 2.125870 2.523871 3.099704 1.081000 1.804052 7 C 3.367730 3.865896 3.139261 3.645723 3.681288 8 H 3.994929 4.561961 3.484416 4.371051 4.255309 9 C 3.091174 3.206493 3.018832 3.681552 4.085959 10 H 3.546715 3.476918 3.283058 4.409432 4.877858 11 H 2.976105 2.870416 3.270031 3.438770 4.039899 12 C 3.645611 4.318642 3.681073 3.367752 3.139302 13 H 4.370851 5.176043 4.254953 3.994912 3.484422 14 C 3.681505 4.228834 4.085819 3.091160 3.018726 15 H 3.438855 3.725950 4.039933 2.976136 3.269959 16 H 4.409335 5.013749 4.877638 3.546634 3.282815 6 7 8 9 10 6 H 0.000000 7 C 4.318748 0.000000 8 H 5.176230 1.094338 0.000000 9 C 4.228809 1.335655 2.111930 0.000000 10 H 5.013731 2.127289 2.479144 1.079951 0.000000 11 H 3.725783 2.133980 3.097152 1.081069 1.804490 12 C 3.866015 1.468189 2.162512 2.491110 3.480777 13 H 4.562086 2.162512 2.369506 3.405340 4.289098 14 C 3.206602 2.491110 3.405340 3.011639 4.091002 15 H 2.870501 2.799332 3.858729 2.811005 3.848958 16 H 3.477022 3.480777 4.289098 4.091002 5.169942 11 12 13 14 15 11 H 0.000000 12 C 2.799332 0.000000 13 H 3.858729 1.094338 0.000000 14 C 2.811005 1.335655 2.111930 0.000000 15 H 2.235672 2.133980 3.097152 1.081069 0.000000 16 H 3.848958 2.127289 2.479144 1.079951 1.804489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815934 2.4344576 1.7611301 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7246671384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726228927274E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001001030 0.000027273 -0.000162833 2 1 0.000120345 -0.000015961 -0.000071062 3 1 0.000051241 -0.000016642 0.000044275 4 6 0.001001057 -0.000025979 -0.000162791 5 1 0.000051219 0.000016719 0.000044280 6 1 0.000120323 0.000016107 -0.000071058 7 6 -0.000550614 -0.000002066 0.000097328 8 1 -0.000052602 0.000000021 0.000013378 9 6 -0.000489608 -0.000006117 0.000068961 10 1 -0.000044520 -0.000000809 0.000008736 11 1 -0.000035204 -0.000000703 0.000001200 12 6 -0.000550573 0.000001372 0.000097274 13 1 -0.000052582 -0.000000086 0.000013357 14 6 -0.000489751 0.000005467 0.000069002 15 1 -0.000035234 0.000000656 0.000001223 16 1 -0.000044527 0.000000749 0.000008731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001057 RMS 0.000259599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020496830 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31589 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032477 0.665046 -0.424918 2 1 0 2.460047 1.263527 0.367342 3 1 0 1.596088 1.259549 -1.216538 4 6 0 2.033372 -0.662549 -0.424769 5 1 0 1.597786 -1.257817 -1.216257 6 1 0 2.461748 -1.260275 0.367625 7 6 0 -1.362205 0.733262 -0.252760 8 1 0 -1.905354 1.183620 -1.089275 9 6 0 -0.768563 1.505206 0.661331 10 1 0 -0.791193 2.584359 0.626260 11 1 0 -0.216228 1.117489 1.505915 12 6 0 -1.361253 -0.734939 -0.252786 13 1 0 -1.903754 -1.185972 -1.089358 14 6 0 -0.766684 -1.506144 0.661325 15 1 0 -0.214918 -1.117742 1.505966 16 1 0 -0.787913 -2.585325 0.626216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081050 0.000000 3 H 1.081911 1.804194 0.000000 4 C 1.327596 2.125855 2.124283 0.000000 5 H 2.124283 3.099751 2.517367 1.081911 0.000000 6 H 2.125855 2.523803 3.099751 1.081050 1.804194 7 C 3.399730 3.908365 3.155526 3.675299 3.695168 8 H 4.027010 4.602699 3.504577 4.400395 4.271853 9 C 3.119557 3.250963 3.029574 3.705350 4.093805 10 H 3.572373 3.518834 3.293955 4.430038 4.885120 11 H 2.998249 2.912064 3.273595 3.457857 4.042640 12 C 3.675187 4.356691 3.694952 3.399750 3.155565 13 H 4.400190 5.211984 4.271492 4.026986 3.504575 14 C 3.705306 4.262546 4.093668 3.119546 3.029471 15 H 3.457952 3.757971 4.042683 2.998291 3.273532 16 H 4.429943 5.042809 4.884901 3.572294 3.293712 6 7 8 9 10 6 H 0.000000 7 C 4.356798 0.000000 8 H 5.212174 1.094344 0.000000 9 C 4.262518 1.335616 2.111949 0.000000 10 H 5.042789 2.127273 2.479210 1.079960 0.000000 11 H 3.757795 2.133971 3.097181 1.081074 1.804462 12 C 3.908481 1.468202 2.162552 2.491012 3.480722 13 H 4.602817 2.162552 2.369593 3.405291 4.289117 14 C 3.251074 2.491012 3.405290 3.011351 4.090727 15 H 2.912160 2.799215 3.858642 2.810656 3.848574 16 H 3.518938 3.480722 4.289117 4.090727 5.169684 11 12 13 14 15 11 H 0.000000 12 C 2.799215 0.000000 13 H 3.858642 1.094344 0.000000 14 C 2.810656 1.335616 2.111949 0.000000 15 H 2.235231 2.133971 3.097181 1.081074 0.000000 16 H 3.848574 2.127273 2.479210 1.079960 1.804462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842385 2.3927710 1.7388626 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4672929640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724858373718E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000851897 0.000040085 -0.000116263 2 1 0.000100809 -0.000024929 -0.000086844 3 1 0.000045189 -0.000025413 0.000067663 4 6 0.000851943 -0.000038985 -0.000116224 5 1 0.000045155 0.000025488 0.000067665 6 1 0.000100775 0.000025044 -0.000086843 7 6 -0.000495179 -0.000000713 0.000090224 8 1 -0.000050025 -0.000000334 0.000015354 9 6 -0.000391861 -0.000004967 0.000029922 10 1 -0.000035467 -0.000000627 0.000004813 11 1 -0.000025310 -0.000000016 -0.000004878 12 6 -0.000495116 0.000000095 0.000090153 13 1 -0.000050003 0.000000270 0.000015325 14 6 -0.000391996 0.000004441 0.000029970 15 1 -0.000025338 -0.000000016 -0.000004848 16 1 -0.000035473 0.000000578 0.000004808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851943 RMS 0.000221637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036685494 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.57710 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052508 0.665045 -0.427355 2 1 0 2.496912 1.263526 0.355682 3 1 0 1.599321 1.259521 -1.209626 4 6 0 2.053403 -0.662522 -0.427206 5 1 0 1.601019 -1.257785 -1.209343 6 1 0 2.498613 -1.260227 0.355966 7 6 0 -1.374112 0.733259 -0.250543 8 1 0 -1.920462 1.183641 -1.084969 9 6 0 -0.777518 1.505089 0.661675 10 1 0 -0.800837 2.584255 0.627193 11 1 0 -0.221666 1.117327 1.503943 12 6 0 -1.373158 -0.734951 -0.250570 13 1 0 -1.918853 -1.186011 -1.085059 14 6 0 -0.775642 -1.506039 0.661670 15 1 0 -0.220367 -1.117588 1.504002 16 1 0 -0.797557 -2.585233 0.627147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.082002 1.804404 0.000000 4 C 1.327567 2.125859 2.124294 0.000000 5 H 2.124294 3.099829 2.517307 1.082002 0.000000 6 H 2.125858 2.523754 3.099829 1.081120 1.804404 7 C 3.431857 3.953924 3.168296 3.705033 3.706070 8 H 4.060281 4.647047 3.522807 4.430865 4.286823 9 C 3.146539 3.297556 3.035035 3.728044 4.097757 10 H 3.596806 3.562750 3.299937 4.449719 4.889074 11 H 3.017671 2.954749 3.271036 3.474642 4.040453 12 C 3.704920 4.397601 3.705853 3.431875 3.168332 13 H 4.430653 5.251185 4.286455 4.060249 3.522796 14 C 3.728004 4.298108 4.097625 3.146532 3.034936 15 H 3.474749 3.791035 4.040507 3.017727 3.270985 16 H 4.449624 5.073477 4.888855 3.596728 3.299695 6 7 8 9 10 6 H 0.000000 7 C 4.397708 0.000000 8 H 5.251381 1.094353 0.000000 9 C 4.298077 1.335584 2.111968 0.000000 10 H 5.073457 2.127263 2.479270 1.079969 0.000000 11 H 3.790848 2.133978 3.097220 1.081087 1.804441 12 C 3.954037 1.468211 2.162581 2.490935 3.480682 13 H 4.647157 2.162581 2.369652 3.405251 4.289134 14 C 3.297670 2.490935 3.405251 3.011128 4.090517 15 H 2.954858 2.799141 3.858593 2.810403 3.848295 16 H 3.562853 3.480682 4.289134 4.090517 5.169489 11 12 13 14 15 11 H 0.000000 12 C 2.799141 0.000000 13 H 3.858593 1.094353 0.000000 14 C 2.810403 1.335584 2.111968 0.000000 15 H 2.234915 2.133978 3.097220 1.081086 0.000000 16 H 3.848295 2.127263 2.479270 1.079969 1.804440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880876 2.3529566 1.7171443 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2214929570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723671963074E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000727127 0.000059785 -0.000077371 2 1 0.000077884 -0.000038614 -0.000112417 3 1 0.000046578 -0.000038790 0.000099526 4 6 0.000727201 -0.000058846 -0.000077334 5 1 0.000046527 0.000038874 0.000099525 6 1 0.000077832 0.000038691 -0.000112419 7 6 -0.000446451 0.000001780 0.000084725 8 1 -0.000046996 -0.000000848 0.000017876 9 6 -0.000312185 -0.000006013 -0.000003177 10 1 -0.000028142 -0.000000632 0.000001751 11 1 -0.000017775 0.000000659 -0.000010913 12 6 -0.000446366 -0.000002328 0.000084635 13 1 -0.000046972 0.000000785 0.000017835 14 6 -0.000312317 0.000005584 -0.000003118 15 1 -0.000017802 -0.000000678 -0.000010870 16 1 -0.000028143 0.000000592 0.000001744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727201 RMS 0.000191464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064443264 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.83827 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.071997 0.665045 -0.429113 2 1 0 2.536811 1.263537 0.342110 3 1 0 1.598481 1.259469 -1.199467 4 6 0 2.072892 -0.662497 -0.428962 5 1 0 1.600178 -1.257733 -1.199183 6 1 0 2.538512 -1.260187 0.342396 7 6 0 -1.386397 0.733255 -0.248229 8 1 0 -1.937047 1.183650 -1.079831 9 6 0 -0.785583 1.504997 0.661251 10 1 0 -0.809551 2.584176 0.627315 11 1 0 -0.225179 1.117211 1.500513 12 6 0 -1.385440 -0.734963 -0.248259 13 1 0 -1.935424 -1.186040 -1.079932 14 6 0 -0.783710 -1.505959 0.661248 15 1 0 -0.223895 -1.117478 1.500582 16 1 0 -0.806271 -2.585166 0.627267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081216 0.000000 3 H 1.082129 1.804700 0.000000 4 C 1.327543 2.125884 2.124312 0.000000 5 H 2.124311 3.099947 2.517203 1.082129 0.000000 6 H 2.125884 2.523725 3.099946 1.081216 1.804700 7 C 3.463793 4.002657 3.176674 3.734631 3.713217 8 H 4.094487 4.695072 3.538364 4.462230 4.299599 9 C 3.171778 3.346410 3.034192 3.749330 4.097041 10 H 3.619727 3.608818 3.300091 4.468231 4.889085 11 H 3.033962 2.998650 3.261268 3.488749 4.032449 12 C 3.734516 4.441463 3.712997 3.463808 3.176706 13 H 4.462008 5.293725 4.299220 4.094442 3.538339 14 C 3.749295 4.335645 4.096912 3.171776 3.034097 15 H 3.488872 3.825283 4.032518 3.034036 3.261233 16 H 4.468137 5.105882 4.888867 3.619649 3.299848 6 7 8 9 10 6 H 0.000000 7 C 4.441572 0.000000 8 H 5.293930 1.094364 0.000000 9 C 4.335611 1.335559 2.111990 0.000000 10 H 5.105863 2.127260 2.479328 1.079978 0.000000 11 H 3.825081 2.133998 3.097270 1.081107 1.804425 12 C 4.002766 1.468218 2.162604 2.490875 3.480655 13 H 4.695170 2.162604 2.369690 3.405222 4.289150 14 C 3.346526 2.490875 3.405222 3.010957 4.090357 15 H 2.998775 2.799100 3.858576 2.810222 3.848094 16 H 3.608919 3.480655 4.289150 4.090357 5.169343 11 12 13 14 15 11 H 0.000000 12 C 2.799100 0.000000 13 H 3.858575 1.094364 0.000000 14 C 2.810222 1.335559 2.111989 0.000000 15 H 2.234690 2.133998 3.097270 1.081107 0.000000 16 H 3.848094 2.127260 2.479328 1.079978 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933065 2.3153465 1.6961744 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9904636322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722629020002E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000624207 0.000088445 -0.000045012 2 1 0.000048700 -0.000058418 -0.000149834 3 1 0.000057937 -0.000058162 0.000142061 4 6 0.000624319 -0.000087639 -0.000044973 5 1 0.000057859 0.000058272 0.000142055 6 1 0.000048623 0.000058446 -0.000149840 7 6 -0.000404177 0.000005436 0.000081171 8 1 -0.000043538 -0.000001547 0.000021080 9 6 -0.000248387 -0.000009043 -0.000031726 10 1 -0.000022266 -0.000000791 -0.000000655 11 1 -0.000012443 0.000001382 -0.000017074 12 6 -0.000404061 -0.000005916 0.000081053 13 1 -0.000043516 0.000001483 0.000021019 14 6 -0.000248526 0.000008687 -0.000031650 15 1 -0.000012466 -0.000001391 -0.000017011 16 1 -0.000022266 0.000000757 -0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624319 RMS 0.000169639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106141663 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09941 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090708 0.665047 -0.430141 2 1 0 2.579675 1.263560 0.326158 3 1 0 1.593143 1.259390 -1.185490 4 6 0 2.091602 -0.662475 -0.429990 5 1 0 1.594840 -1.257659 -1.185205 6 1 0 2.581376 -1.260156 0.326445 7 6 0 -1.398908 0.733250 -0.245852 8 1 0 -1.954917 1.183650 -1.073896 9 6 0 -0.792658 1.504927 0.660041 10 1 0 -0.817253 2.584117 0.626628 11 1 0 -0.226698 1.117130 1.495598 12 6 0 -1.397947 -0.734973 -0.245886 13 1 0 -1.953275 -1.186062 -1.074011 14 6 0 -0.790791 -1.505897 0.660041 15 1 0 -0.225434 -1.117399 1.495680 16 1 0 -0.813972 -2.585118 0.626577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081340 0.000000 3 H 1.082296 1.805088 0.000000 4 C 1.327522 2.125932 2.124336 0.000000 5 H 2.124336 3.100107 2.517049 1.082296 0.000000 6 H 2.125932 2.523717 3.100107 1.081339 1.805088 7 C 3.495144 4.054325 3.179955 3.763724 3.715996 8 H 4.129218 4.746479 3.550622 4.494119 4.309658 9 C 3.194949 3.397407 3.026273 3.768920 4.091083 10 H 3.640856 3.656949 3.293735 4.485337 4.884688 11 H 3.046838 3.043807 3.243501 3.499914 4.018000 12 C 3.763605 4.488078 3.715772 3.495154 3.179983 13 H 4.493882 5.339360 4.309263 4.129157 3.550579 14 C 3.768890 4.375090 4.090958 3.194952 3.026183 15 H 3.500059 3.860749 4.018087 3.046936 3.243488 16 H 4.485241 5.139982 4.884468 3.640776 3.293489 6 7 8 9 10 6 H 0.000000 7 C 4.488190 0.000000 8 H 5.339578 1.094378 0.000000 9 C 4.375052 1.335539 2.112014 0.000000 10 H 5.139964 2.127264 2.479389 1.079988 0.000000 11 H 3.860529 2.134031 3.097332 1.081135 1.804416 12 C 4.054428 1.468224 2.162622 2.490829 3.480639 13 H 4.746559 2.162622 2.369713 3.405201 4.289169 14 C 3.397526 2.490829 3.405201 3.010825 4.090237 15 H 3.043956 2.799085 3.858583 2.810094 3.847951 16 H 3.657046 3.480639 4.289169 4.090237 5.169236 11 12 13 14 15 11 H 0.000000 12 C 2.799085 0.000000 13 H 3.858582 1.094378 0.000000 14 C 2.810094 1.335539 2.112014 0.000000 15 H 2.234529 2.134031 3.097332 1.081135 0.000000 16 H 3.847951 2.127264 2.479389 1.079988 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000135 2.2802790 1.6761677 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7775007355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721692479869E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540845 0.000126742 -0.000018339 2 1 0.000010809 -0.000084791 -0.000198896 3 1 0.000081405 -0.000083978 0.000195168 4 6 0.000541008 -0.000126044 -0.000018295 5 1 0.000081294 0.000084134 0.000195157 6 1 0.000010696 0.000084754 -0.000198909 7 6 -0.000368046 0.000010034 0.000079527 8 1 -0.000039767 -0.000002398 0.000024850 9 6 -0.000198533 -0.000013570 -0.000056471 10 1 -0.000017628 -0.000001060 -0.000002552 11 1 -0.000009056 0.000002163 -0.000023263 12 6 -0.000367899 -0.000010447 0.000079370 13 1 -0.000039749 0.000002330 0.000024762 14 6 -0.000198683 0.000013261 -0.000056371 15 1 -0.000009071 -0.000002160 -0.000023173 16 1 -0.000017627 0.000001031 -0.000002565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541008 RMS 0.000157496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169646464 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.36052 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108436 0.665049 -0.430446 2 1 0 2.625046 1.263595 0.307432 3 1 0 1.583344 1.259281 -1.167311 4 6 0 2.109330 -0.662454 -0.430294 5 1 0 1.585040 -1.257561 -1.167024 6 1 0 2.626746 -1.260134 0.307720 7 6 0 -1.411459 0.733245 -0.243449 8 1 0 -1.973751 1.183644 -1.067260 9 6 0 -0.798713 1.504872 0.658084 10 1 0 -0.823920 2.584075 0.625181 11 1 0 -0.226318 1.117074 1.489291 12 6 0 -1.410492 -0.734984 -0.243488 13 1 0 -1.972085 -1.186080 -1.067394 14 6 0 -0.796851 -1.505851 0.658086 15 1 0 -0.225079 -1.117344 1.489391 16 1 0 -0.820635 -2.585085 0.625126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081484 0.000000 3 H 1.082498 1.805555 0.000000 4 C 1.327504 2.125998 2.124364 0.000000 5 H 2.124364 3.100300 2.516843 1.082498 0.000000 6 H 2.125998 2.523729 3.100300 1.081483 1.805555 7 C 3.525518 4.108298 3.177905 3.791944 3.714203 8 H 4.163979 4.800532 3.559306 4.526075 4.316761 9 C 3.215853 3.450115 3.011075 3.786632 4.079746 10 H 3.660016 3.706750 3.280705 4.500881 4.875782 11 H 3.056271 3.090070 3.217551 3.508102 3.996989 12 C 3.791820 4.536893 3.713973 3.525522 3.177926 13 H 4.525818 5.387454 4.316346 4.163895 3.559237 14 C 3.786608 4.416125 4.079627 3.215863 3.010992 15 H 3.508275 3.897320 3.997100 3.056400 3.217566 16 H 4.500784 5.175517 4.875560 3.659933 3.280455 6 7 8 9 10 6 H 0.000000 7 C 4.537009 0.000000 8 H 5.387689 1.094393 0.000000 9 C 4.416082 1.335525 2.112040 0.000000 10 H 5.175502 2.127274 2.479451 1.079999 0.000000 11 H 3.897076 2.134074 3.097403 1.081170 1.804413 12 C 4.108394 1.468229 2.162636 2.490795 3.480633 13 H 4.800590 2.162636 2.369724 3.405186 4.289191 14 C 3.450239 2.490795 3.405186 3.010724 4.090148 15 H 3.090249 2.799091 3.858609 2.810008 3.847853 16 H 3.706841 3.480633 4.289191 4.090148 5.169161 11 12 13 14 15 11 H 0.000000 12 C 2.799091 0.000000 13 H 3.858608 1.094393 0.000000 14 C 2.810008 1.335525 2.112039 0.000000 15 H 2.234419 2.134074 3.097403 1.081170 0.000000 16 H 3.847853 2.127274 2.479451 1.079999 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082314 2.2479835 1.6572967 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5850863588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720829863665E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000474809 0.000172351 0.000003196 2 1 -0.000036243 -0.000116152 -0.000255210 3 1 0.000117108 -0.000114675 0.000254497 4 6 0.000475031 -0.000171737 0.000003247 5 1 0.000116955 0.000114893 0.000254479 6 1 -0.000036396 0.000116037 -0.000255228 7 6 -0.000337709 0.000014978 0.000079277 8 1 -0.000035928 -0.000003298 0.000028755 9 6 -0.000160757 -0.000018751 -0.000077403 10 1 -0.000014055 -0.000001370 -0.000004034 11 1 -0.000007199 0.000002932 -0.000029039 12 6 -0.000337519 -0.000015325 0.000079069 13 1 -0.000035911 0.000003224 0.000028626 14 6 -0.000160927 0.000018468 -0.000077269 15 1 -0.000007213 -0.000002918 -0.000028907 16 1 -0.000014047 0.000001343 -0.000004056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475031 RMS 0.000155811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248385087 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.62165 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.125090 0.665052 -0.430098 2 1 0 2.672114 1.263639 0.285713 3 1 0 1.569703 1.259145 -1.144856 4 6 0 2.125984 -0.662436 -0.429946 5 1 0 1.571398 -1.257439 -1.144568 6 1 0 2.673813 -1.260121 0.286003 7 6 0 -1.423879 0.733239 -0.241050 8 1 0 -1.993164 1.183633 -1.060068 9 6 0 -0.803815 1.504831 0.655478 10 1 0 -0.829620 2.584047 0.623079 11 1 0 -0.224321 1.117042 1.481808 12 6 0 -1.422903 -0.734994 -0.241097 13 1 0 -1.991460 -1.186093 -1.060232 14 6 0 -0.801960 -1.505817 0.655485 15 1 0 -0.223118 -1.117310 1.481935 16 1 0 -0.826328 -2.585064 0.623016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081632 0.000000 3 H 1.082718 1.806061 0.000000 4 C 1.327488 2.126074 2.124386 0.000000 5 H 2.124386 3.100502 2.516584 1.082718 0.000000 6 H 2.126074 2.523761 3.100502 1.081632 1.806061 7 C 3.554655 4.163647 3.170958 3.819047 3.708211 8 H 4.198310 4.856166 3.564675 4.557675 4.321120 9 C 3.234531 3.503852 2.989172 3.802488 4.063488 10 H 3.677231 3.757583 3.261550 4.514876 4.862764 11 H 3.062583 3.137111 3.184035 3.513585 3.969964 12 C 3.818914 4.587071 3.707972 3.554648 3.170969 13 H 4.557388 5.437065 4.320674 4.198192 3.564570 14 C 3.802471 4.458229 4.063376 3.234549 2.989098 15 H 3.513797 3.934747 3.970110 3.062757 3.184092 16 H 4.514773 5.212042 4.862538 3.677142 3.261292 6 7 8 9 10 6 H 0.000000 7 C 4.587194 0.000000 8 H 5.437326 1.094408 0.000000 9 C 4.458180 1.335514 2.112065 0.000000 10 H 5.212033 2.127287 2.479512 1.080010 0.000000 11 H 3.934468 2.134124 3.097479 1.081210 1.804413 12 C 4.163733 1.468234 2.162647 2.490770 3.480635 13 H 4.856192 2.162647 2.369727 3.405177 4.289215 14 C 3.503981 2.490770 3.405177 3.010649 4.090086 15 H 3.137333 2.799114 3.858650 2.809958 3.847795 16 H 3.757664 3.480635 4.289214 4.090086 5.169112 11 12 13 14 15 11 H 0.000000 12 C 2.799114 0.000000 13 H 3.858650 1.094408 0.000000 14 C 2.809959 1.335514 2.112065 0.000000 15 H 2.234353 2.134124 3.097478 1.081210 0.000000 16 H 3.847795 2.127287 2.479511 1.080010 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178590 2.2184510 1.6396217 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4138207434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720015112435E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423841 0.000219635 0.000019855 2 1 -0.000089718 -0.000148687 -0.000310248 3 1 0.000161922 -0.000146439 0.000311521 4 6 0.000424122 -0.000219087 0.000019915 5 1 0.000161727 0.000146735 0.000311499 6 1 -0.000089914 0.000148484 -0.000310273 7 6 -0.000312649 0.000019474 0.000079591 8 1 -0.000032316 -0.000004101 0.000032156 9 6 -0.000133269 -0.000023552 -0.000093913 10 1 -0.000011387 -0.000001647 -0.000005161 11 1 -0.000006401 0.000003583 -0.000033741 12 6 -0.000312406 -0.000019737 0.000079301 13 1 -0.000032317 0.000004010 0.000031963 14 6 -0.000133463 0.000023262 -0.000093730 15 1 -0.000006391 -0.000003551 -0.000033546 16 1 -0.000011380 0.000001619 -0.000005189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424122 RMS 0.000162575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333229359 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 8.88281 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140747 0.665055 -0.429231 2 1 0 2.719899 1.263691 0.261007 3 1 0 1.553353 1.258984 -1.118409 4 6 0 2.141640 -0.662418 -0.429078 5 1 0 1.555047 -1.257296 -1.118119 6 1 0 2.721597 -1.260115 0.261298 7 6 0 -1.436059 0.733235 -0.238675 8 1 0 -2.012784 1.183619 -1.052496 9 6 0 -0.808141 1.504803 0.652376 10 1 0 -0.834524 2.584032 0.620465 11 1 0 -0.221146 1.117033 1.473459 12 6 0 -1.435070 -0.735005 -0.238731 13 1 0 -2.011032 -1.186104 -1.052697 14 6 0 -0.806294 -1.505795 0.652388 15 1 0 -0.219989 -1.117298 1.473620 16 1 0 -0.831223 -2.585056 0.620394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.082935 1.806555 0.000000 4 C 1.327473 2.126146 2.124392 0.000000 5 H 2.124392 3.100685 2.516280 1.082935 0.000000 6 H 2.126146 2.523807 3.100685 1.081763 1.806555 7 C 3.582527 4.219366 3.160210 3.845001 3.698966 8 H 4.231925 4.912229 3.567543 4.588654 4.323400 9 C 3.251305 3.557860 2.961884 3.816752 4.043327 10 H 3.692773 3.808730 3.237498 4.527530 4.846496 11 H 3.066439 3.184539 3.144324 3.516938 3.938093 12 C 3.844857 4.637703 3.698716 3.582507 3.160208 13 H 4.588329 5.487168 4.322917 4.231765 3.567389 14 C 3.816744 4.500807 4.043224 3.251334 2.961820 15 H 3.517200 3.972717 3.938283 3.066671 3.144434 16 H 4.527420 5.249045 4.846264 3.692674 3.237230 6 7 8 9 10 6 H 0.000000 7 C 4.637836 0.000000 8 H 5.487464 1.094424 0.000000 9 C 4.500751 1.335504 2.112088 0.000000 10 H 5.249044 2.127303 2.479567 1.080023 0.000000 11 H 3.972392 2.134179 3.097556 1.081252 1.804416 12 C 4.219438 1.468240 2.162657 2.490753 3.480643 13 H 4.912213 2.162657 2.369723 3.405172 4.289238 14 C 3.557995 2.490753 3.405172 3.010598 4.090049 15 H 3.184815 2.799152 3.858704 2.809943 3.847775 16 H 3.808798 3.480643 4.289238 4.090049 5.169089 11 12 13 14 15 11 H 0.000000 12 C 2.799152 0.000000 13 H 3.858704 1.094423 0.000000 14 C 2.809943 1.335504 2.112087 0.000000 15 H 2.234331 2.134178 3.097555 1.081252 0.000000 16 H 3.847775 2.127303 2.479567 1.080023 1.804415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286772 2.1913682 1.6230474 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2617842485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719230567539E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385708 0.000261572 0.000031683 2 1 -0.000144261 -0.000177641 -0.000354421 3 1 0.000210025 -0.000174515 0.000356609 4 6 0.000386039 -0.000261072 0.000031752 5 1 0.000209794 0.000174889 0.000356583 6 1 -0.000144494 0.000177351 -0.000354449 7 6 -0.000292028 0.000022817 0.000079622 8 1 -0.000029171 -0.000004672 0.000034472 9 6 -0.000114513 -0.000027098 -0.000105171 10 1 -0.000009524 -0.000001831 -0.000005937 11 1 -0.000006220 0.000004012 -0.000036778 12 6 -0.000291729 -0.000023007 0.000079247 13 1 -0.000029181 0.000004567 0.000034217 14 6 -0.000114734 0.000026792 -0.000104933 15 1 -0.000006196 -0.000003966 -0.000036521 16 1 -0.000009515 0.000001802 -0.000005974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386039 RMS 0.000173015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420261837 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140356 0.665055 -0.429167 2 1 0 2.720471 1.263682 0.259059 3 1 0 1.552002 1.258962 -1.116346 4 6 0 2.141250 -0.662419 -0.429014 5 1 0 1.553696 -1.257275 -1.116056 6 1 0 2.722170 -1.260106 0.259350 7 6 0 -1.435692 0.733236 -0.238800 8 1 0 -2.012110 1.183622 -1.052788 9 6 0 -0.808091 1.504801 0.652428 10 1 0 -0.834446 2.584031 0.620506 11 1 0 -0.221429 1.117030 1.473701 12 6 0 -1.434704 -0.735005 -0.238856 13 1 0 -2.010359 -1.186105 -1.052988 14 6 0 -0.806244 -1.505792 0.652441 15 1 0 -0.220271 -1.117296 1.473861 16 1 0 -0.831145 -2.585055 0.620435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080992 0.000000 3 H 1.082174 1.804738 0.000000 4 C 1.327475 2.125749 2.123992 0.000000 5 H 2.123992 3.099602 2.516238 1.082174 0.000000 6 H 2.125749 2.523789 3.099602 1.080992 1.804739 7 C 3.581761 4.219352 3.157973 3.844288 3.697047 8 H 4.230933 4.911688 3.565475 4.587740 4.321684 9 C 3.250902 3.558599 2.959567 3.816408 4.041613 10 H 3.692388 3.809383 3.235366 4.527217 4.845049 11 H 3.066467 3.186164 3.142220 3.516961 3.936399 12 C 3.844145 4.637689 3.696797 3.581742 3.157971 13 H 4.587417 5.486683 4.321202 4.230774 3.565324 14 C 3.816400 4.501384 4.041509 3.250930 2.959503 15 H 3.517223 3.974012 3.936588 3.066697 3.142328 16 H 4.527107 5.249509 4.844818 3.692289 3.235099 6 7 8 9 10 6 H 0.000000 7 C 4.637821 0.000000 8 H 5.486977 1.094387 0.000000 9 C 4.501329 1.335472 2.112009 0.000000 10 H 5.249508 2.127286 2.479506 1.080024 0.000000 11 H 3.973689 2.134102 3.097438 1.081215 1.804389 12 C 4.219424 1.468241 2.162641 2.490735 3.480634 13 H 4.911674 2.162641 2.369728 3.405124 4.289205 14 C 3.558734 2.490735 3.405124 3.010594 4.090045 15 H 3.186439 2.799093 3.858609 2.809924 3.847758 16 H 3.809451 3.480634 4.289205 4.090045 5.169086 11 12 13 14 15 11 H 0.000000 12 C 2.799093 0.000000 13 H 3.858609 1.094387 0.000000 14 C 2.809924 1.335472 2.112009 0.000000 15 H 2.234326 2.134102 3.097437 1.081215 0.000000 16 H 3.847759 2.127286 2.479506 1.080024 1.804389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288832 2.1921451 1.6234430 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2730939396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719215714130E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389066 0.000000572 0.000027724 2 1 0.000103248 -0.000000297 -0.000059053 3 1 -0.000037605 -0.000000790 0.000063638 4 6 0.000389053 -0.000000069 0.000027745 5 1 -0.000037609 0.000000751 0.000063642 6 1 0.000103245 0.000000421 -0.000059050 7 6 -0.000306662 -0.000000066 0.000059671 8 1 -0.000041801 -0.000000046 0.000016420 9 6 -0.000103779 -0.000000605 -0.000083816 10 1 -0.000009909 -0.000000020 -0.000006024 11 1 0.000007385 0.000000024 -0.000018503 12 6 -0.000306319 -0.000000321 0.000059394 13 1 -0.000041685 -0.000000006 0.000016328 14 6 -0.000104019 0.000000463 -0.000083651 15 1 0.000007275 -0.000000016 -0.000018419 16 1 -0.000009885 0.000000006 -0.000006045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389066 RMS 0.000109844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625188 Magnitude of analytic gradient = 0.0007610202 Magnitude of difference = 0.0000048500 Angle between gradients (degrees)= 0.3469 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693109811 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.14403 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155662 0.665057 -0.428004 2 1 0 2.767417 1.263750 0.233586 3 1 0 1.535800 1.258807 -1.088574 4 6 0 2.156555 -0.662401 -0.427850 5 1 0 1.537491 -1.257137 -1.088282 6 1 0 2.769114 -1.260117 0.233879 7 6 0 -1.447983 0.733230 -0.236335 8 1 0 -2.032331 1.183604 -1.044727 9 6 0 -0.811965 1.504786 0.648950 10 1 0 -0.838898 2.584029 0.617503 11 1 0 -0.217335 1.117047 1.464592 12 6 0 -1.446979 -0.735016 -0.236403 13 1 0 -2.030517 -1.186112 -1.044977 14 6 0 -0.810129 -1.505783 0.648970 15 1 0 -0.216237 -1.117308 1.464798 16 1 0 -0.835584 -2.585059 0.617421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081840 0.000000 3 H 1.083107 1.806935 0.000000 4 C 1.327459 2.126196 2.124367 0.000000 5 H 2.124367 3.100794 2.515944 1.083107 0.000000 6 H 2.126195 2.523867 3.100794 1.081840 1.806935 7 C 3.609383 4.274562 3.147301 3.870034 3.687877 8 H 4.264801 4.967705 3.569193 4.618987 4.324667 9 C 3.266770 3.611454 2.931125 3.829922 4.020713 10 H 3.707146 3.859539 3.210312 4.539252 4.828197 11 H 3.068767 3.231973 3.100361 3.518967 3.902990 12 C 3.869876 4.687973 3.687613 3.609347 3.147281 13 H 4.618612 5.536851 4.324135 4.264585 3.568978 14 C 3.829926 4.543313 4.020621 3.266810 2.931073 15 H 3.519294 4.010924 3.903237 3.069071 3.100538 16 H 4.539133 5.286046 4.827959 3.707034 3.210029 6 7 8 9 10 6 H 0.000000 7 C 4.688118 0.000000 8 H 5.537191 1.094439 0.000000 9 C 4.543247 1.335495 2.112107 0.000000 10 H 5.286055 2.127318 2.479614 1.080037 0.000000 11 H 4.010541 2.134236 3.097632 1.081295 1.804422 12 C 4.274616 1.468246 2.162666 2.490743 3.480657 13 H 4.967636 2.162666 2.369716 3.405171 4.289261 14 C 3.611597 2.490743 3.405171 3.010569 4.090034 15 H 3.232318 2.799204 3.858770 2.809960 3.847793 16 H 3.859589 3.480657 4.289261 4.090034 5.169089 11 12 13 14 15 11 H 0.000000 12 C 2.799204 0.000000 13 H 3.858770 1.094438 0.000000 14 C 2.809960 1.335495 2.112106 0.000000 15 H 2.234354 2.134235 3.097631 1.081294 0.000000 16 H 3.847794 2.127318 2.479613 1.080037 1.804420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403768 2.1661301 1.6073209 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1245997751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718467365984E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358184 0.000285641 0.000038508 2 1 -0.000186406 -0.000194384 -0.000372745 3 1 0.000247356 -0.000190331 0.000374870 4 6 0.000358531 -0.000285177 0.000038586 5 1 0.000247107 0.000190769 0.000374850 6 1 -0.000186657 0.000194024 -0.000372771 7 6 -0.000274441 0.000025019 0.000079096 8 1 -0.000026352 -0.000005014 0.000035621 9 6 -0.000103389 -0.000029350 -0.000110795 10 1 -0.000008359 -0.000001934 -0.000006354 11 1 -0.000006588 0.000004232 -0.000038104 12 6 -0.000274076 -0.000025123 0.000078609 13 1 -0.000026380 0.000004887 0.000035284 14 6 -0.000103641 0.000029006 -0.000110488 15 1 -0.000006540 -0.000004166 -0.000037766 16 1 -0.000008347 0.000001900 -0.000006402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374870 RMS 0.000179146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462298043 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155208 0.665058 -0.427931 2 1 0 2.767910 1.263738 0.231411 3 1 0 1.534406 1.258783 -1.086277 4 6 0 2.156101 -0.662402 -0.427777 5 1 0 1.536098 -1.257115 -1.085985 6 1 0 2.769607 -1.260105 0.231704 7 6 0 -1.447542 0.733231 -0.236494 8 1 0 -2.031509 1.183607 -1.045107 9 6 0 -0.811921 1.504783 0.649026 10 1 0 -0.838823 2.584028 0.617564 11 1 0 -0.217701 1.117044 1.464914 12 6 0 -1.446539 -0.735016 -0.236562 13 1 0 -2.029697 -1.186114 -1.045355 14 6 0 -0.810085 -1.505780 0.649046 15 1 0 -0.216600 -1.117306 1.465119 16 1 0 -0.835510 -2.585058 0.617482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080997 0.000000 3 H 1.082277 1.804954 0.000000 4 C 1.327460 2.125760 2.123930 0.000000 5 H 2.123930 3.099612 2.515898 1.082277 0.000000 6 H 2.125760 2.523844 3.099612 1.080997 1.804954 7 C 3.608477 4.274390 3.144893 3.869189 3.685814 8 H 4.263613 4.966925 3.566945 4.617891 4.322801 9 C 3.266318 3.612159 2.928659 3.829537 4.018897 10 H 3.706714 3.860156 3.208047 4.538900 4.826666 11 H 3.068852 3.233717 3.098152 3.519040 3.901221 12 C 3.869032 4.687814 3.685551 3.608441 3.144874 13 H 4.617519 5.536149 4.322271 4.263400 3.566733 14 C 3.829540 4.543864 4.018805 3.266357 2.928607 15 H 3.519366 4.012320 3.901467 3.069154 3.098327 16 H 4.538781 5.286484 4.826428 3.706603 3.207766 6 7 8 9 10 6 H 0.000000 7 C 4.687958 0.000000 8 H 5.536487 1.094399 0.000000 9 C 4.543799 1.335460 2.112021 0.000000 10 H 5.286494 2.127299 2.479547 1.080038 0.000000 11 H 4.011939 2.134154 3.097505 1.081255 1.804393 12 C 4.274445 1.468248 2.162648 2.490724 3.480647 13 H 4.966858 2.162648 2.369722 3.405119 4.289225 14 C 3.612302 2.490724 3.405118 3.010564 4.090030 15 H 3.234059 2.799141 3.858669 2.809940 3.847776 16 H 3.860206 3.480647 4.289224 4.090030 5.169086 11 12 13 14 15 11 H 0.000000 12 C 2.799141 0.000000 13 H 3.858668 1.094399 0.000000 14 C 2.809941 1.335460 2.112021 0.000000 15 H 2.234350 2.134154 3.097504 1.081255 0.000000 16 H 3.847777 2.127299 2.479547 1.080038 1.804393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405588 2.1670116 1.6077805 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1371921309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718449865770E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361889 0.000000751 0.000033286 2 1 0.000098776 -0.000000443 -0.000063323 3 1 -0.000037661 -0.000000945 0.000068702 4 6 0.000361866 -0.000000283 0.000033318 5 1 -0.000037666 0.000000908 0.000068708 6 1 0.000098771 0.000000560 -0.000063318 7 6 -0.000290943 -0.000000012 0.000057254 8 1 -0.000040115 -0.000000054 0.000016212 9 6 -0.000091236 -0.000000359 -0.000087001 10 1 -0.000008747 0.000000003 -0.000006384 11 1 0.000007962 0.000000078 -0.000018677 12 6 -0.000290512 -0.000000354 0.000056903 13 1 -0.000039971 0.000000004 0.000016096 14 6 -0.000091523 0.000000232 -0.000086795 15 1 0.000007827 -0.000000070 -0.000018570 16 1 -0.000008716 -0.000000015 -0.000006412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361889 RMS 0.000103691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206027 Magnitude of analytic gradient = 0.0007183919 Magnitude of difference = 0.0000063914 Angle between gradients (degrees)= 0.4776 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.765909145 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40527 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170148 0.665060 -0.426603 2 1 0 2.814045 1.263808 0.203796 3 1 0 1.518302 1.258621 -1.056087 4 6 0 2.171040 -0.662385 -0.426447 5 1 0 1.519990 -1.256969 -1.055791 6 1 0 2.815739 -1.260120 0.204093 7 6 0 -1.459690 0.733227 -0.234017 8 1 0 -2.051624 1.183587 -1.036898 9 6 0 -0.815564 1.504778 0.645375 10 1 0 -0.843010 2.584036 0.614359 11 1 0 -0.213386 1.117083 1.455537 12 6 0 -1.458666 -0.735027 -0.234102 13 1 0 -2.049729 -1.186120 -1.037211 14 6 0 -0.813741 -1.505780 0.645405 15 1 0 -0.212362 -1.117340 1.455801 16 1 0 -0.839679 -2.585072 0.614262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.083268 1.807286 0.000000 4 C 1.327445 2.126237 2.124330 0.000000 5 H 2.124330 3.100880 2.515591 1.083268 0.000000 6 H 2.126237 2.523929 3.100880 1.081899 1.807286 7 C 3.635583 4.328742 3.133732 3.894479 3.676233 8 H 4.297056 5.022000 3.570766 4.648780 4.325864 9 C 3.281576 3.664303 2.898705 3.842551 3.997002 10 H 3.720914 3.909682 3.181652 4.550497 4.809002 11 H 3.070507 3.279286 3.054018 3.520491 3.866197 12 C 3.894303 4.737421 3.675953 3.635524 3.133687 13 H 4.648341 5.585566 4.325270 4.296769 3.570471 14 C 3.842569 4.585462 3.996925 3.281630 2.898668 15 H 3.520902 4.049262 3.866519 3.070903 3.054282 16 H 4.550365 5.322787 4.808754 3.720784 3.181348 6 7 8 9 10 6 H 0.000000 7 C 4.737581 0.000000 8 H 5.585963 1.094453 0.000000 9 C 4.585384 1.335485 2.112120 0.000000 10 H 5.322810 2.127330 2.479648 1.080053 0.000000 11 H 4.048803 2.134294 3.097704 1.081336 1.804428 12 C 4.328773 1.468254 2.162674 2.490740 3.480675 13 H 5.021862 2.162674 2.369708 3.405171 4.289281 14 C 3.664455 2.490740 3.405171 3.010558 4.090039 15 H 3.279719 2.799269 3.858846 2.810007 3.847847 16 H 3.909708 3.480675 4.289281 4.090039 5.169109 11 12 13 14 15 11 H 0.000000 12 C 2.799269 0.000000 13 H 3.858846 1.094452 0.000000 14 C 2.810008 1.335485 2.112119 0.000000 15 H 2.234422 2.134293 3.097702 1.081334 0.000000 16 H 3.847848 2.127330 2.479647 1.080053 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526251 2.1420702 1.5921467 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9967345468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717727709918E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339262 0.000303461 0.000040285 2 1 -0.000226632 -0.000207030 -0.000379814 3 1 0.000284025 -0.000201879 0.000380889 4 6 0.000339603 -0.000303022 0.000040380 5 1 0.000283771 0.000202385 0.000380886 6 1 -0.000226892 0.000206599 -0.000379830 7 6 -0.000259084 0.000025449 0.000077197 8 1 -0.000024060 -0.000005019 0.000035119 9 6 -0.000098582 -0.000029601 -0.000109933 10 1 -0.000007803 -0.000001900 -0.000006385 11 1 -0.000007137 0.000004160 -0.000037246 12 6 -0.000258643 -0.000025461 0.000076578 13 1 -0.000024104 0.000004867 0.000034687 14 6 -0.000098868 0.000029203 -0.000109549 15 1 -0.000007066 -0.000004074 -0.000036818 16 1 -0.000007789 0.000001861 -0.000006447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380889 RMS 0.000184094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511854295 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169641 0.665060 -0.426527 2 1 0 2.814459 1.263796 0.201399 3 1 0 1.516887 1.258598 -1.053572 4 6 0 2.170532 -0.662386 -0.426371 5 1 0 1.518576 -1.256947 -1.053277 6 1 0 2.816153 -1.260107 0.201695 7 6 0 -1.459189 0.733228 -0.234204 8 1 0 -2.050683 1.183590 -1.037352 9 6 0 -0.815523 1.504776 0.645474 10 1 0 -0.842935 2.584036 0.614439 11 1 0 -0.213817 1.117081 1.455933 12 6 0 -1.458165 -0.735027 -0.234288 13 1 0 -2.048792 -1.186122 -1.037664 14 6 0 -0.813699 -1.505778 0.645503 15 1 0 -0.212789 -1.117339 1.456196 16 1 0 -0.839605 -2.585071 0.614342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.082386 1.805179 0.000000 4 C 1.327446 2.125773 2.123867 0.000000 5 H 2.123867 3.099623 2.515546 1.082386 0.000000 6 H 2.125773 2.523904 3.099624 1.081002 1.805179 7 C 3.634562 4.328431 3.131199 3.893525 3.674066 8 H 4.295709 5.021010 3.568396 4.647535 4.323897 9 C 3.281084 3.664975 2.896118 3.842130 3.995108 10 H 3.720442 3.910264 3.179278 4.550112 4.807407 11 H 3.070643 3.281133 3.051718 3.520610 3.864367 12 C 3.893351 4.737133 3.673787 3.634504 3.131155 13 H 4.647100 5.584674 4.323306 4.295425 3.568105 14 C 3.842148 4.585989 3.995030 3.281138 2.896080 15 H 3.521017 4.050746 3.864685 3.071036 3.051978 16 H 4.549981 5.323202 4.807160 3.720313 3.178976 6 7 8 9 10 6 H 0.000000 7 C 4.737293 0.000000 8 H 5.585068 1.094413 0.000000 9 C 4.585912 1.335449 2.112034 0.000000 10 H 5.323225 2.127311 2.479580 1.080054 0.000000 11 H 4.050291 2.134211 3.097576 1.081296 1.804400 12 C 4.328463 1.468256 2.162657 2.490721 3.480664 13 H 5.020874 2.162657 2.369713 3.405119 4.289245 14 C 3.665126 2.490720 3.405119 3.010554 4.090036 15 H 3.281561 2.799207 3.858745 2.809989 3.847832 16 H 3.910291 3.480664 4.289244 4.090036 5.169108 11 12 13 14 15 11 H 0.000000 12 C 2.799207 0.000000 13 H 3.858744 1.094413 0.000000 14 C 2.809990 1.335449 2.112034 0.000000 15 H 2.234420 2.134211 3.097575 1.081295 0.000000 16 H 3.847833 2.127311 2.479580 1.080054 1.804399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527791 2.1430314 1.5926566 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0102976894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708141720E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343197 0.000000972 0.000033651 2 1 0.000092347 -0.000000625 -0.000065776 3 1 -0.000034323 -0.000001094 0.000071055 4 6 0.000343155 -0.000000527 0.000033711 5 1 -0.000034333 0.000001062 0.000071065 6 1 0.000092340 0.000000733 -0.000065766 7 6 -0.000276285 0.000000040 0.000055057 8 1 -0.000038024 -0.000000059 0.000015650 9 6 -0.000086224 -0.000000162 -0.000085155 10 1 -0.000008198 0.000000021 -0.000006346 11 1 0.000007417 0.000000128 -0.000018054 12 6 -0.000275748 -0.000000387 0.000054613 13 1 -0.000037846 0.000000011 0.000015503 14 6 -0.000086568 0.000000039 -0.000084905 15 1 0.000007251 -0.000000120 -0.000017921 16 1 -0.000008158 -0.000000032 -0.000006382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343197 RMS 0.000098751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006870634 Magnitude of analytic gradient = 0.0006841644 Magnitude of difference = 0.0000079495 Angle between gradients (degrees)= 0.6186 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822194626 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.66649 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184621 0.665062 -0.425227 2 1 0 2.859190 1.263864 0.172205 3 1 0 1.502288 1.258440 -1.021922 4 6 0 2.185510 -0.662368 -0.425068 5 1 0 1.503971 -1.256803 -1.021620 6 1 0 2.860880 -1.260123 0.172509 7 6 0 -1.471290 0.733225 -0.231695 8 1 0 -2.070587 1.183571 -1.029121 9 6 0 -0.819250 1.504777 0.641828 10 1 0 -0.847165 2.584052 0.611198 11 1 0 -0.209799 1.117140 1.446610 12 6 0 -1.470240 -0.735039 -0.231802 13 1 0 -2.068589 -1.186127 -1.029518 14 6 0 -0.817444 -1.505785 0.641869 15 1 0 -0.208871 -1.117393 1.446950 16 1 0 -0.843811 -2.585094 0.611080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081912 0.000000 3 H 1.083384 1.807527 0.000000 4 C 1.327431 2.126254 2.124272 0.000000 5 H 2.124272 3.100903 2.515243 1.083384 0.000000 6 H 2.126253 2.523988 3.100903 1.081912 1.807527 7 C 3.661665 4.381527 3.121294 3.918834 3.665566 8 H 4.329011 5.074676 3.573667 4.678326 4.328158 9 C 3.296509 3.716115 2.866756 3.855304 3.973757 10 H 3.734759 3.958873 3.153452 4.561821 4.790209 11 H 3.072686 3.326309 3.007467 3.522404 3.829461 12 C 3.918635 4.785687 3.665265 3.661576 3.121215 13 H 4.677805 5.632904 4.327485 4.328630 3.573268 14 C 3.855342 4.627006 3.973701 3.296580 2.866733 15 H 3.522925 4.087587 3.829880 3.073200 3.007840 16 H 4.561672 5.359040 4.789951 3.734603 3.153117 6 7 8 9 10 6 H 0.000000 7 C 4.785866 0.000000 8 H 5.633376 1.094466 0.000000 9 C 4.626910 1.335475 2.112128 0.000000 10 H 5.359079 2.127337 2.479668 1.080070 0.000000 11 H 4.087026 2.134352 3.097771 1.081373 1.804434 12 C 4.381527 1.468264 2.162684 2.490742 3.480695 13 H 5.074446 2.162683 2.369699 3.405174 4.289298 14 C 3.716277 2.490741 3.405174 3.010563 4.090060 15 H 3.326852 2.799346 3.858931 2.810083 3.847935 16 H 3.958867 3.480695 4.289298 4.090061 5.169147 11 12 13 14 15 11 H 0.000000 12 C 2.799347 0.000000 13 H 3.858931 1.094465 0.000000 14 C 2.810084 1.335474 2.112127 0.000000 15 H 2.234533 2.134351 3.097768 1.081371 0.000000 16 H 3.847937 2.127337 2.479667 1.080070 1.804432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650524 2.1183948 1.5771531 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8716055569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717017793876E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326364 0.000305854 0.000037128 2 1 -0.000252805 -0.000209153 -0.000366450 3 1 0.000307345 -0.000202961 0.000365918 4 6 0.000326653 -0.000305432 0.000037245 5 1 0.000307110 0.000203529 0.000365946 6 1 -0.000253050 0.000208661 -0.000366442 7 6 -0.000244374 0.000024570 0.000074005 8 1 -0.000021973 -0.000004777 0.000033268 9 6 -0.000098919 -0.000028411 -0.000103052 10 1 -0.000007734 -0.000001788 -0.000006039 11 1 -0.000007940 0.000003877 -0.000034654 12 6 -0.000243840 -0.000024478 0.000073222 13 1 -0.000022037 0.000004596 0.000032724 14 6 -0.000099242 0.000027940 -0.000102581 15 1 -0.000007843 -0.000003769 -0.000034120 16 1 -0.000007716 0.000001743 -0.000006118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366450 RMS 0.000182877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553109993 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184076 0.665062 -0.425142 2 1 0 2.859551 1.263851 0.169637 3 1 0 1.500860 1.258420 -1.019230 4 6 0 2.184965 -0.662369 -0.424983 5 1 0 1.502543 -1.256783 -1.018927 6 1 0 2.861241 -1.260110 0.169940 7 6 0 -1.470751 0.733226 -0.231904 8 1 0 -2.069575 1.183574 -1.029631 9 6 0 -0.819208 1.504776 0.641939 10 1 0 -0.847086 2.584052 0.611284 11 1 0 -0.210264 1.117140 1.447056 12 6 0 -1.469702 -0.735039 -0.232009 13 1 0 -2.067582 -1.186129 -1.030026 14 6 0 -0.817401 -1.505784 0.641980 15 1 0 -0.209331 -1.117394 1.447393 16 1 0 -0.843733 -2.585094 0.611167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081007 0.000000 3 H 1.082496 1.805402 0.000000 4 C 1.327432 2.125785 2.123808 0.000000 5 H 2.123808 3.099637 2.515204 1.082496 0.000000 6 H 2.125785 2.523961 3.099638 1.081007 1.805402 7 C 3.660567 4.381132 3.118683 3.917809 3.663334 8 H 4.327564 5.073556 3.571234 4.676988 4.326140 9 C 3.295982 3.716770 2.864068 3.854854 3.971803 10 H 3.734253 3.959437 3.150988 4.561407 4.788566 11 H 3.072843 3.328226 3.005074 3.522543 3.827570 12 C 3.917611 4.785322 3.663036 3.660479 3.118605 13 H 4.676472 5.631894 4.325472 4.327188 3.570841 14 C 3.854891 4.627522 3.971746 3.296052 2.864045 15 H 3.523058 4.089135 3.827985 3.073352 3.005441 16 H 4.561259 5.359444 4.788310 3.734098 3.150655 6 7 8 9 10 6 H 0.000000 7 C 4.785501 0.000000 8 H 5.632362 1.094428 0.000000 9 C 4.627427 1.335440 2.112045 0.000000 10 H 5.359482 2.127319 2.479601 1.080071 0.000000 11 H 4.088580 2.134273 3.097649 1.081336 1.804408 12 C 4.381133 1.468265 2.162667 2.490723 3.480685 13 H 5.073331 2.162667 2.369704 3.405125 4.289263 14 C 3.716932 2.490723 3.405124 3.010560 4.090059 15 H 3.328763 2.799288 3.858836 2.810068 3.847923 16 H 3.959432 3.480684 4.289262 4.090060 5.169147 11 12 13 14 15 11 H 0.000000 12 C 2.799287 0.000000 13 H 3.858835 1.094428 0.000000 14 C 2.810069 1.335440 2.112045 0.000000 15 H 2.234534 2.134273 3.097648 1.081335 0.000000 16 H 3.847925 2.127319 2.479601 1.080071 1.804407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651829 2.1194035 1.5776944 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8856389864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998067824E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330297 0.000001217 0.000029293 2 1 0.000084086 -0.000000817 -0.000065665 3 1 -0.000028190 -0.000001212 0.000070061 4 6 0.000330224 -0.000000786 0.000029401 5 1 -0.000028205 0.000001188 0.000070079 6 1 0.000084074 0.000000914 -0.000065648 7 6 -0.000261373 0.000000080 0.000052680 8 1 -0.000035439 -0.000000059 0.000014681 9 6 -0.000087260 -0.000000026 -0.000078408 10 1 -0.000008138 0.000000033 -0.000005917 11 1 0.000005905 0.000000165 -0.000016636 12 6 -0.000260708 -0.000000406 0.000052122 13 1 -0.000035220 0.000000015 0.000014497 14 6 -0.000087670 -0.000000102 -0.000078108 15 1 0.000005703 -0.000000160 -0.000016472 16 1 -0.000008088 -0.000000044 -0.000005962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330297 RMS 0.000094330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006568653 Magnitude of analytic gradient = 0.0006535352 Magnitude of difference = 0.0000090787 Angle between gradients (degrees)= 0.7386 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856127641 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 9.92765 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199454 0.665065 -0.424052 2 1 0 2.902511 1.263913 0.139481 3 1 0 1.488849 1.258275 -0.987096 4 6 0 2.200338 -0.662352 -0.423886 5 1 0 1.490523 -1.256649 -0.986780 6 1 0 2.904193 -1.260122 0.139797 7 6 0 -1.482874 0.733223 -0.229362 8 1 0 -2.089128 1.183557 -1.021534 9 6 0 -0.823317 1.504782 0.638476 10 1 0 -0.851645 2.584074 0.608179 11 1 0 -0.207046 1.117213 1.438125 12 6 0 -1.481789 -0.735052 -0.229497 13 1 0 -2.086995 -1.186136 -1.022043 14 6 0 -0.821531 -1.505795 0.638533 15 1 0 -0.206241 -1.117465 1.438564 16 1 0 -0.848261 -2.585122 0.608033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081887 0.000000 3 H 1.083456 1.807664 0.000000 4 C 1.327417 2.126247 2.124201 0.000000 5 H 2.124201 3.100873 2.514925 1.083456 0.000000 6 H 2.126247 2.524036 3.100872 1.081887 1.807664 7 C 3.688100 4.432751 3.111427 3.943541 3.657097 8 H 4.360935 5.125513 3.578923 4.707875 4.332404 9 C 3.312285 3.766803 2.837139 3.868794 3.952317 10 H 3.749306 4.007018 3.127388 4.573733 4.772923 11 H 3.076261 3.373032 2.962711 3.525540 3.794355 12 C 3.943314 4.832607 3.656774 3.687971 3.111298 13 H 4.707247 5.678649 4.331631 4.360432 3.578386 14 C 3.868859 4.667851 3.952292 3.312374 2.837130 15 H 3.526205 4.125885 3.794905 3.076926 2.963220 16 H 4.573563 5.394711 4.772654 3.749115 3.127008 6 7 8 9 10 6 H 0.000000 7 C 4.832810 0.000000 8 H 5.679218 1.094478 0.000000 9 C 4.667729 1.335463 2.112132 0.000000 10 H 5.394769 2.127339 2.479672 1.080088 0.000000 11 H 4.125189 2.134408 3.097832 1.081405 1.804438 12 C 4.432709 1.468275 2.162694 2.490746 3.480715 13 H 5.125163 2.162693 2.369694 3.405179 4.289311 14 C 3.766976 2.490746 3.405179 3.010578 4.090092 15 H 3.373714 2.799431 3.859023 2.810179 3.848049 16 H 4.006967 3.480715 4.289310 4.090093 5.169197 11 12 13 14 15 11 H 0.000000 12 C 2.799432 0.000000 13 H 3.859022 1.094477 0.000000 14 C 2.810181 1.335463 2.112130 0.000000 15 H 2.234679 2.134406 3.097828 1.081403 0.000000 16 H 3.848051 2.127339 2.479671 1.080088 1.804436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772729 2.0944339 1.5620285 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7430362851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716347553872E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316472 0.000295119 0.000029853 2 1 -0.000264322 -0.000202210 -0.000337358 3 1 0.000316302 -0.000195246 0.000335150 4 6 0.000316654 -0.000294709 0.000030009 5 1 0.000316115 0.000195878 0.000335228 6 1 -0.000264524 0.000201656 -0.000337309 7 6 -0.000229335 0.000022403 0.000069197 8 1 -0.000020093 -0.000004302 0.000030126 9 6 -0.000102378 -0.000025833 -0.000090910 10 1 -0.000007990 -0.000001607 -0.000005361 11 1 -0.000008725 0.000003407 -0.000030574 12 6 -0.000228688 -0.000022197 0.000068219 13 1 -0.000020174 0.000004087 0.000029452 14 6 -0.000102746 0.000025273 -0.000090340 15 1 -0.000008603 -0.000003273 -0.000029920 16 1 -0.000007965 0.000001555 -0.000005461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337358 RMS 0.000175904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580070792 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198898 0.665065 -0.423955 2 1 0 2.902831 1.263899 0.136816 3 1 0 1.487444 1.258260 -0.984291 4 6 0 2.199782 -0.662353 -0.423789 5 1 0 1.489118 -1.256634 -0.983975 6 1 0 2.904513 -1.260108 0.137131 7 6 0 -1.482331 0.733224 -0.229580 8 1 0 -2.088116 1.183560 -1.022063 9 6 0 -0.823267 1.504782 0.638586 10 1 0 -0.851558 2.584075 0.608259 11 1 0 -0.207503 1.117215 1.438581 12 6 0 -1.481248 -0.735052 -0.229714 13 1 0 -2.085989 -1.186137 -1.022568 14 6 0 -0.821480 -1.505795 0.638641 15 1 0 -0.206691 -1.117468 1.439016 16 1 0 -0.848176 -2.585123 0.608114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.082600 1.805612 0.000000 4 C 1.327418 2.125794 2.123756 0.000000 5 H 2.123756 3.099653 2.514894 1.082600 0.000000 6 H 2.125794 2.524008 3.099653 1.081013 1.805612 7 C 3.686987 4.432326 3.108829 3.942500 3.654881 8 H 4.359479 5.124354 3.576540 4.706527 4.330427 9 C 3.311736 3.767440 2.834411 3.868325 3.950347 10 H 3.748779 4.007563 3.124889 4.573302 4.771270 11 H 3.076401 3.374950 2.960245 3.525664 3.792422 12 C 3.942274 4.832215 3.654560 3.686859 3.108702 13 H 4.705905 5.677603 4.329661 4.358982 3.576011 14 C 3.868388 4.668354 3.950322 3.311825 2.834401 15 H 3.526321 4.127440 3.792966 3.077058 2.960747 16 H 4.573133 5.395104 4.771003 3.748589 3.124512 6 7 8 9 10 6 H 0.000000 7 C 4.832416 0.000000 8 H 5.678167 1.094444 0.000000 9 C 4.668234 1.335432 2.112056 0.000000 10 H 5.395161 2.127322 2.479610 1.080090 0.000000 11 H 4.126751 2.134337 3.097721 1.081372 1.804416 12 C 4.432285 1.468276 2.162678 2.490730 3.480705 13 H 5.124011 2.162679 2.369698 3.405135 4.289279 14 C 3.767612 2.490730 3.405134 3.010577 4.090093 15 H 3.375624 2.799380 3.858938 2.810169 3.848042 16 H 4.007513 3.480705 4.289278 4.090094 5.169199 11 12 13 14 15 11 H 0.000000 12 C 2.799380 0.000000 13 H 3.858937 1.094444 0.000000 14 C 2.810170 1.335432 2.112056 0.000000 15 H 2.234684 2.134337 3.097721 1.081371 0.000000 16 H 3.848045 2.127322 2.479611 1.080090 1.804414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773931 2.0954428 1.5625728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7569612515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716329344879E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320153 0.000001391 0.000021350 2 1 0.000074645 -0.000000951 -0.000062796 3 1 -0.000020443 -0.000001245 0.000065763 4 6 0.000320031 -0.000000967 0.000021534 5 1 -0.000020467 0.000001232 0.000065795 6 1 0.000074623 0.000001036 -0.000062766 7 6 -0.000245188 0.000000095 0.000049749 8 1 -0.000032370 -0.000000052 0.000013312 9 6 -0.000092232 0.000000038 -0.000067590 10 1 -0.000008404 0.000000037 -0.000005150 11 1 0.000003715 0.000000181 -0.000014545 12 6 -0.000244365 -0.000000398 0.000049048 13 1 -0.000032101 0.000000013 0.000013082 14 6 -0.000092723 -0.000000180 -0.000067237 15 1 0.000003468 -0.000000180 -0.000014342 16 1 -0.000008341 -0.000000049 -0.000005208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320153 RMS 0.000089945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006264320 Magnitude of analytic gradient = 0.0006231604 Magnitude of difference = 0.0000093274 Angle between gradients (degrees)= 0.8010 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.873003399 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.18873 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214934 0.665069 -0.423224 2 1 0 2.943788 1.263953 0.106365 3 1 0 1.478767 1.258137 -0.952625 4 6 0 2.215810 -0.662335 -0.423046 5 1 0 1.480425 -1.256517 -0.952285 6 1 0 2.945454 -1.260113 0.106703 7 6 0 -1.494501 0.733221 -0.227018 8 1 0 -2.107158 1.183547 -1.014270 9 6 0 -0.827993 1.504787 0.635468 10 1 0 -0.856679 2.584096 0.605449 11 1 0 -0.205498 1.117296 1.430355 12 6 0 -1.493370 -0.735065 -0.227192 13 1 0 -2.104844 -1.186146 -1.014929 14 6 0 -0.826235 -1.505808 0.635544 15 1 0 -0.204857 -1.117549 1.430926 16 1 0 -0.853254 -2.585152 0.605263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081829 0.000000 3 H 1.083484 1.807700 0.000000 4 C 1.327404 2.126220 2.124123 0.000000 5 H 2.124124 3.100796 2.514655 1.083484 0.000000 6 H 2.126219 2.524066 3.100795 1.081829 1.807700 7 C 3.715246 4.482324 3.105217 3.968931 3.651747 8 H 4.393021 5.174393 3.587231 4.737603 4.339183 9 C 3.329468 3.816317 2.811409 3.883504 3.933771 10 H 3.765055 4.054061 3.104846 4.586644 4.758035 11 H 3.082005 3.419424 2.921503 3.530569 3.762220 12 C 3.968667 4.878083 3.651398 3.715060 3.105017 13 H 4.736834 5.722672 4.338281 4.392353 3.586507 14 C 3.883606 4.707937 3.933790 3.329579 2.811410 15 H 3.531429 4.164130 3.762950 3.082867 2.922188 16 H 4.586447 5.429736 4.757753 3.764811 3.104398 6 7 8 9 10 6 H 0.000000 7 C 4.878315 0.000000 8 H 5.723368 1.094490 0.000000 9 C 4.707777 1.335451 2.112131 0.000000 10 H 5.429816 2.127335 2.479662 1.080107 0.000000 11 H 4.163247 2.134461 3.097885 1.081431 1.804441 12 C 4.482223 1.468287 2.162706 2.490752 3.480732 13 H 5.173881 2.162706 2.369695 3.405185 4.289320 14 C 3.816500 2.490752 3.405184 3.010595 4.090128 15 H 3.420285 2.799520 3.859116 2.810284 3.848176 16 H 4.053945 3.480732 4.289319 4.090129 5.169249 11 12 13 14 15 11 H 0.000000 12 C 2.799521 0.000000 13 H 3.859116 1.094488 0.000000 14 C 2.810287 1.335450 2.112128 0.000000 15 H 2.234846 2.134459 3.097880 1.081428 0.000000 16 H 3.848180 2.127335 2.479661 1.080107 1.804438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889234 2.0697123 1.5465568 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6060956867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715725466906E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306168 0.000273137 0.000020105 2 1 -0.000260474 -0.000187374 -0.000297224 3 1 0.000309845 -0.000180145 0.000293750 4 6 0.000306177 -0.000272733 0.000020318 5 1 0.000309741 0.000180849 0.000293899 6 1 -0.000260600 0.000186751 -0.000297112 7 6 -0.000213164 0.000019305 0.000062846 8 1 -0.000018341 -0.000003674 0.000026076 9 6 -0.000106499 -0.000022285 -0.000075361 10 1 -0.000008355 -0.000001389 -0.000004455 11 1 -0.000009295 0.000002828 -0.000025624 12 6 -0.000212361 -0.000018962 0.000061616 13 1 -0.000018440 0.000003417 0.000025240 14 6 -0.000106932 0.000021611 -0.000074671 15 1 -0.000009148 -0.000002666 -0.000024821 16 1 -0.000008322 0.000001328 -0.000004582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309845 RMS 0.000163751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587957932 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214393 0.665069 -0.423115 2 1 0 2.944085 1.263939 0.103674 3 1 0 1.477416 1.258127 -0.949776 4 6 0 2.215270 -0.662335 -0.422938 5 1 0 1.479074 -1.256507 -0.949435 6 1 0 2.945752 -1.260100 0.104012 7 6 0 -1.493985 0.733222 -0.227233 8 1 0 -2.106206 1.183549 -1.014784 9 6 0 -0.827933 1.504788 0.635563 10 1 0 -0.856582 2.584098 0.605512 11 1 0 -0.205913 1.117300 1.430784 12 6 0 -1.492856 -0.735065 -0.227406 13 1 0 -2.103901 -1.186147 -1.015437 14 6 0 -0.826174 -1.505809 0.635638 15 1 0 -0.205263 -1.117554 1.431350 16 1 0 -0.853160 -2.585155 0.605328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081019 0.000000 3 H 1.082693 1.805799 0.000000 4 C 1.327404 2.125800 2.123714 0.000000 5 H 2.123713 3.099668 2.514634 1.082693 0.000000 6 H 2.125800 2.524039 3.099669 1.081019 1.805799 7 C 3.714174 4.481923 3.102711 3.967928 3.649613 8 H 4.391636 5.173282 3.584987 4.736319 4.337323 9 C 3.328916 3.816941 2.808696 3.883031 3.931825 10 H 3.764524 4.054595 3.102365 4.586210 4.756406 11 H 3.082099 3.421288 2.918988 3.530653 3.760264 12 C 3.967666 4.877713 3.649266 3.713990 3.102514 13 H 4.735558 5.721669 4.336429 4.390976 3.584273 14 C 3.883132 4.708433 3.931844 3.329025 2.808696 15 H 3.531504 4.165648 3.760987 3.082951 2.919664 16 H 4.586014 5.430124 4.756127 3.764283 3.101920 6 7 8 9 10 6 H 0.000000 7 C 4.877942 0.000000 8 H 5.722360 1.094461 0.000000 9 C 4.708275 1.335424 2.112065 0.000000 10 H 5.430204 2.127320 2.479608 1.080108 0.000000 11 H 4.164774 2.134401 3.097790 1.081403 1.804423 12 C 4.481824 1.468288 2.162693 2.490739 3.480724 13 H 5.172778 2.162693 2.369698 3.405147 4.289293 14 C 3.817122 2.490738 3.405146 3.010597 4.090131 15 H 3.422140 2.799478 3.859045 2.810280 3.848175 16 H 4.054481 3.480724 4.289291 4.090132 5.169254 11 12 13 14 15 11 H 0.000000 12 C 2.799478 0.000000 13 H 3.859045 1.094461 0.000000 14 C 2.810282 1.335424 2.112065 0.000000 15 H 2.234854 2.134401 3.097790 1.081402 0.000000 16 H 3.848179 2.127320 2.479608 1.080108 1.804421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890462 2.0706763 1.5470771 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6193793525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715709960651E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309485 0.000001475 0.000011667 2 1 0.000064922 -0.000001009 -0.000057779 3 1 -0.000012543 -0.000001200 0.000059103 4 6 0.000309289 -0.000001054 0.000011967 5 1 -0.000012579 0.000001199 0.000059154 6 1 0.000064890 0.000001081 -0.000057731 7 6 -0.000227124 0.000000087 0.000046031 8 1 -0.000028938 -0.000000040 0.000011645 9 6 -0.000098409 0.000000021 -0.000054360 10 1 -0.000008783 0.000000033 -0.000004167 11 1 0.000001252 0.000000174 -0.000012049 12 6 -0.000226097 -0.000000364 0.000045141 13 1 -0.000028602 0.000000006 0.000011357 14 6 -0.000099008 -0.000000185 -0.000053941 15 1 0.000000948 -0.000000178 -0.000011797 16 1 -0.000008704 -0.000000047 -0.000004243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309485 RMS 0.000085238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005933328 Magnitude of analytic gradient = 0.0005905440 Magnitude of difference = 0.0000087797 Angle between gradients (degrees)= 0.8058 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.869021533 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.44974 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.231180 0.665074 -0.422835 2 1 0 2.982989 1.263981 0.073440 3 1 0 1.472292 1.258031 -0.919249 4 6 0 2.232043 -0.662317 -0.422637 5 1 0 1.473922 -1.256409 -0.918868 6 1 0 2.984630 -1.260097 0.073816 7 6 0 -1.506163 0.733220 -0.224685 8 1 0 -2.124550 1.183542 -1.007461 9 6 0 -0.833406 1.504789 0.632913 10 1 0 -0.862397 2.584115 0.603123 11 1 0 -0.205389 1.117379 1.423509 12 6 0 -1.504968 -0.735078 -0.224914 13 1 0 -2.121989 -1.186160 -1.008328 14 6 0 -0.831685 -1.505819 0.633013 15 1 0 -0.204971 -1.117637 1.424261 16 1 0 -0.858915 -2.585181 0.602881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081756 0.000000 3 H 1.083483 1.807671 0.000000 4 C 1.327391 2.126179 2.124048 0.000000 5 H 2.124049 3.100698 2.514440 1.083484 0.000000 6 H 2.126178 2.524079 3.100696 1.081755 1.807671 7 C 3.743212 4.530239 3.103069 3.995109 3.649852 8 H 4.425266 5.221281 3.598694 4.767507 4.348587 9 C 3.348345 3.864695 2.790401 3.899681 3.918674 10 H 3.782265 4.100038 3.086566 4.600768 4.745995 11 H 3.090378 3.465535 2.884945 3.537888 3.733857 12 C 3.994797 4.922094 3.649474 3.742946 3.102764 13 H 4.766545 5.764913 4.347512 4.424369 3.597710 14 C 3.899837 4.747278 3.918761 3.348481 2.790406 15 H 3.539019 4.202370 3.734842 3.091503 2.885861 16 H 4.600537 5.464118 4.745702 3.781947 3.086015 6 7 8 9 10 6 H 0.000000 7 C 4.922361 0.000000 8 H 5.765783 1.094500 0.000000 9 C 4.747061 1.335438 2.112127 0.000000 10 H 5.464225 2.127324 2.479640 1.080126 0.000000 11 H 4.201224 2.134510 3.097931 1.081450 1.804441 12 C 4.530053 1.468299 2.162721 2.490756 3.480745 13 H 5.220543 2.162720 2.369703 3.405191 4.289326 14 C 3.864885 2.490756 3.405190 3.010608 4.090158 15 H 3.466634 2.799606 3.859207 2.810388 3.848304 16 H 4.099829 3.480745 4.289324 4.090160 5.169297 11 12 13 14 15 11 H 0.000000 12 C 2.799608 0.000000 13 H 3.859207 1.094499 0.000000 14 C 2.810391 1.335437 2.112124 0.000000 15 H 2.235017 2.134507 3.097925 1.081447 0.000000 16 H 3.848309 2.127325 2.479639 1.080126 1.804437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997190 2.0440717 1.5306789 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4582909098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715156552180E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292696 0.000245815 0.000009986 2 1 -0.000246441 -0.000168681 -0.000254095 3 1 0.000292932 -0.000161693 0.000249931 4 6 0.000292461 -0.000245411 0.000010285 5 1 0.000292949 0.000162499 0.000250174 6 1 -0.000246453 0.000167962 -0.000253895 7 6 -0.000195605 0.000015668 0.000055260 8 1 -0.000016705 -0.000002974 0.000021574 9 6 -0.000108961 -0.000018183 -0.000058672 10 1 -0.000008627 -0.000001149 -0.000003462 11 1 -0.000009467 0.000002220 -0.000020427 12 6 -0.000194588 -0.000015165 0.000053699 13 1 -0.000016813 0.000002668 0.000020536 14 6 -0.000109494 0.000017370 -0.000057828 15 1 -0.000009302 -0.000002024 -0.000019441 16 1 -0.000008581 0.000001080 -0.000003625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292949 RMS 0.000148948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573575920 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.230678 0.665074 -0.422719 2 1 0 2.983265 1.263968 0.070798 3 1 0 1.471038 1.258024 -0.916433 4 6 0 2.231542 -0.662318 -0.422522 5 1 0 1.472669 -1.256402 -0.916052 6 1 0 2.984906 -1.260086 0.071175 7 6 0 -1.505696 0.733221 -0.224887 8 1 0 -2.123699 1.183543 -1.007934 9 6 0 -0.833339 1.504791 0.632988 10 1 0 -0.862296 2.584118 0.603166 11 1 0 -0.205742 1.117385 1.423890 12 6 0 -1.504504 -0.735078 -0.225115 13 1 0 -2.121150 -1.186160 -1.008793 14 6 0 -0.831616 -1.505821 0.633088 15 1 0 -0.205314 -1.117644 1.424635 16 1 0 -0.858816 -2.585184 0.602926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081027 0.000000 3 H 1.082773 1.805959 0.000000 4 C 1.327392 2.125801 2.123683 0.000000 5 H 2.123682 3.099684 2.514427 1.082772 0.000000 6 H 2.125801 2.524055 3.099684 1.081027 1.805959 7 C 3.742229 4.529889 3.100742 3.994188 3.647872 8 H 4.424013 5.220269 3.596673 4.766344 4.346911 9 C 3.347812 3.865297 2.787787 3.899225 3.916809 10 H 3.781754 4.100554 3.084178 4.600349 4.744437 11 H 3.090420 3.467291 2.882444 3.537928 3.731924 12 C 3.993878 4.921770 3.647497 3.741965 3.100441 13 H 4.765392 5.764000 4.345847 4.423127 3.595701 14 C 3.899380 4.747759 3.916896 3.347946 2.787790 15 H 3.539048 4.203806 3.732902 3.091533 2.883348 16 H 4.600120 5.464496 4.744146 3.781438 3.083631 6 7 8 9 10 6 H 0.000000 7 C 4.922035 0.000000 8 H 5.764863 1.094477 0.000000 9 C 4.747544 1.335415 2.112073 0.000000 10 H 5.464602 2.127312 2.479595 1.080127 0.000000 11 H 4.202671 2.134462 3.097854 1.081428 1.804427 12 C 4.529705 1.468300 2.162710 2.490746 3.480739 13 H 5.219540 2.162711 2.369705 3.405161 4.289304 14 C 3.865485 2.490746 3.405159 3.010613 4.090164 15 H 3.468378 2.799575 3.859152 2.810389 3.848309 16 H 4.100347 3.480739 4.289301 4.090165 5.169304 11 12 13 14 15 11 H 0.000000 12 C 2.799575 0.000000 13 H 3.859152 1.094477 0.000000 14 C 2.810391 1.335416 2.112073 0.000000 15 H 2.235030 2.134462 3.097853 1.081426 0.000000 16 H 3.848313 2.127312 2.479595 1.080127 1.804424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998493 2.0449514 1.5311526 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4705110106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715143996617E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295646 0.000001450 0.000002258 2 1 0.000055781 -0.000000977 -0.000051705 3 1 -0.000005784 -0.000001084 0.000051499 4 6 0.000295348 -0.000001025 0.000002718 5 1 -0.000005837 0.000001096 0.000051577 6 1 0.000055732 0.000001036 -0.000051632 7 6 -0.000207160 0.000000065 0.000041525 8 1 -0.000025342 -0.000000025 0.000009842 9 6 -0.000103157 -0.000000052 -0.000040734 10 1 -0.000009068 0.000000023 -0.000003121 11 1 -0.000001061 0.000000150 -0.000009477 12 6 -0.000205856 -0.000000315 0.000040382 13 1 -0.000024917 -0.000000003 0.000009475 14 6 -0.000103910 -0.000000140 -0.000040225 15 1 -0.000001447 -0.000000160 -0.000009159 16 1 -0.000008968 -0.000000040 -0.000003222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295646 RMS 0.000079943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005559605 Magnitude of analytic gradient = 0.0005538647 Magnitude of difference = 0.0000076853 Angle between gradients (degrees)= 0.7635 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854692419 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.71075 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248153 0.665081 -0.422913 2 1 0 3.020244 1.264001 0.041001 3 1 0 1.469202 1.257954 -0.887290 4 6 0 2.248995 -0.662299 -0.422681 5 1 0 1.470789 -1.256322 -0.886842 6 1 0 3.021844 -1.260076 0.041441 7 6 0 -1.517799 0.733219 -0.222395 8 1 0 -2.141191 1.183542 -1.001204 9 6 0 -0.839572 1.504785 0.630865 10 1 0 -0.868827 2.584127 0.601268 11 1 0 -0.206773 1.117455 1.417696 12 6 0 -1.516515 -0.735091 -0.222703 13 1 0 -2.138280 -1.186176 -1.002368 14 6 0 -0.837902 -1.505827 0.631000 15 1 0 -0.206672 -1.117724 1.418703 16 1 0 -0.865264 -2.585206 0.600944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081686 0.000000 3 H 1.083471 1.807621 0.000000 4 C 1.327381 2.126137 2.123985 0.000000 5 H 2.123986 3.100602 2.514277 1.083473 0.000000 6 H 2.126135 2.524077 3.100599 1.081685 1.807621 7 C 3.771903 4.576564 3.104771 4.021980 3.651222 8 H 4.457530 5.266221 3.612956 4.797453 4.360323 9 C 3.368916 3.912044 2.774194 3.917327 3.907033 10 H 3.800953 4.145058 3.072607 4.616120 4.736805 11 H 3.101475 3.511467 2.853347 3.547578 3.709438 12 C 4.021603 4.964684 3.650809 3.771518 3.104310 13 H 4.796220 5.805373 4.359007 4.456306 3.611599 14 C 3.917565 4.785952 3.907226 3.369082 2.774194 15 H 3.549101 4.240715 3.710796 3.102968 2.854580 16 H 4.615844 5.497918 4.736502 3.800524 3.071902 6 7 8 9 10 6 H 0.000000 7 C 4.964997 0.000000 8 H 5.806488 1.094510 0.000000 9 C 4.785645 1.335424 2.112123 0.000000 10 H 5.498056 2.127309 2.479610 1.080144 0.000000 11 H 4.239186 2.134555 3.097971 1.081462 1.804437 12 C 4.576251 1.468311 2.162739 2.490758 3.480752 13 H 5.265157 2.162738 2.369720 3.405197 4.289329 14 C 3.912239 2.490757 3.405196 3.010612 4.090178 15 H 3.512895 2.799688 3.859293 2.810481 3.848422 16 H 4.144709 3.480752 4.289327 4.090181 5.169334 11 12 13 14 15 11 H 0.000000 12 C 2.799689 0.000000 13 H 3.859294 1.094508 0.000000 14 C 2.810485 1.335423 2.112119 0.000000 15 H 2.235180 2.134551 3.097964 1.081458 0.000000 16 H 3.848428 2.127309 2.479609 1.080144 1.804432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095007 2.0176319 1.5144682 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2996240227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 -0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642042054E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274766 0.000219161 0.000001279 2 1 -0.000229188 -0.000150336 -0.000214646 3 1 0.000272368 -0.000143873 0.000210238 4 6 0.000274194 -0.000218750 0.000001704 5 1 0.000272554 0.000144839 0.000210606 6 1 -0.000229039 0.000149464 -0.000214330 7 6 -0.000176783 0.000012029 0.000047098 8 1 -0.000015103 -0.000002303 0.000017172 9 6 -0.000108400 -0.000014091 -0.000042974 10 1 -0.000008674 -0.000000913 -0.000002509 11 1 -0.000009252 0.000001663 -0.000015589 12 6 -0.000175451 -0.000011327 0.000045074 13 1 -0.000015209 0.000001934 0.000015864 14 6 -0.000109096 0.000013097 -0.000041911 15 1 -0.000009078 -0.000001425 -0.000014355 16 1 -0.000008610 0.000000832 -0.000002721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274766 RMS 0.000134101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543617154 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247700 0.665081 -0.422796 2 1 0 3.020486 1.263989 0.038454 3 1 0 1.468076 1.257951 -0.884562 4 6 0 2.248542 -0.662300 -0.422564 5 1 0 1.469663 -1.256318 -0.884114 6 1 0 3.022086 -1.260067 0.038894 7 6 0 -1.517387 0.733220 -0.222580 8 1 0 -2.140449 1.183542 -1.001629 9 6 0 -0.839502 1.504788 0.630923 10 1 0 -0.868724 2.584131 0.601293 11 1 0 -0.207067 1.117463 1.418026 12 6 0 -1.516107 -0.735091 -0.222885 13 1 0 -2.137552 -1.186176 -1.002783 14 6 0 -0.837830 -1.505830 0.631056 15 1 0 -0.206953 -1.117733 1.419025 16 1 0 -0.865165 -2.585210 0.600971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.082838 1.806093 0.000000 4 C 1.327381 2.125800 2.123660 0.000000 5 H 2.123660 3.099698 2.514270 1.082838 0.000000 6 H 2.125800 2.524056 3.099699 1.081036 1.806094 7 C 3.771023 4.576259 3.102669 4.021155 3.649433 8 H 4.456422 5.265310 3.611189 4.796424 4.358857 9 C 3.368419 3.912609 2.771739 3.916901 3.905289 10 H 3.800475 4.145542 3.070367 4.615728 4.735349 11 H 3.101476 3.513088 2.850921 3.547583 3.707574 12 C 4.020782 4.964402 3.649024 3.770643 3.102212 13 H 4.795204 5.804553 4.357555 4.455213 3.609848 14 C 3.917136 4.786406 3.905482 3.368583 2.771736 15 H 3.549091 4.242044 3.708923 3.102954 2.852139 16 H 4.615454 5.498276 4.735051 3.800049 3.069666 6 7 8 9 10 6 H 0.000000 7 C 4.964713 0.000000 8 H 5.805659 1.094492 0.000000 9 C 4.786103 1.335407 2.112081 0.000000 10 H 5.498414 2.127299 2.479574 1.080145 0.000000 11 H 4.240529 2.134518 3.097912 1.081446 1.804427 12 C 4.575950 1.468312 2.162730 2.490751 3.480748 13 H 5.264258 2.162731 2.369721 3.405175 4.289312 14 C 3.912801 2.490750 3.405173 3.010618 4.090186 15 H 3.514500 2.799666 3.859253 2.810487 3.848431 16 H 4.145196 3.480748 4.289309 4.090188 5.169342 11 12 13 14 15 11 H 0.000000 12 C 2.799666 0.000000 13 H 3.859254 1.094492 0.000000 14 C 2.810490 1.335407 2.112081 0.000000 15 H 2.235196 2.134518 3.097911 1.081444 0.000000 16 H 3.848436 2.127300 2.479575 1.080145 1.804424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096343 2.0184135 1.5148880 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3106365516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714631986513E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277420 0.000001363 -0.000005435 2 1 0.000047665 -0.000000894 -0.000045668 3 1 -0.000000792 -0.000000940 0.000044248 4 6 0.000276980 -0.000000925 -0.000004752 5 1 -0.000000867 0.000000968 0.000044364 6 1 0.000047592 0.000000941 -0.000045558 7 6 -0.000185808 0.000000044 0.000036467 8 1 -0.000021790 -0.000000012 0.000008071 9 6 -0.000104792 -0.000000146 -0.000028349 10 1 -0.000009124 0.000000012 -0.000002148 11 1 -0.000002933 0.000000119 -0.000007108 12 6 -0.000184107 -0.000000267 0.000034963 13 1 -0.000021235 -0.000000009 0.000007590 14 6 -0.000105778 -0.000000084 -0.000027708 15 1 -0.000003437 -0.000000138 -0.000006695 16 1 -0.000008995 -0.000000031 -0.000002283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277420 RMS 0.000073939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005137318 Magnitude of analytic gradient = 0.0005122659 Magnitude of difference = 0.0000065041 Angle between gradients (degrees)= 0.7077 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.848046232 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.97180 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265713 0.665092 -0.423432 2 1 0 3.055793 1.264014 0.008997 3 1 0 1.468972 1.257905 -0.856638 4 6 0 2.266519 -0.662280 -0.423146 5 1 0 1.470488 -1.256248 -0.856081 6 1 0 3.057325 -1.260053 0.009541 7 6 0 -1.529329 0.733218 -0.220181 8 1 0 -2.157007 1.183548 -0.995550 9 6 0 -0.846424 1.504773 0.629330 10 1 0 -0.875920 2.584130 0.599906 11 1 0 -0.209569 1.117521 1.412928 12 6 0 -1.527912 -0.735104 -0.220606 13 1 0 -2.153577 -1.186195 -0.997155 14 6 0 -0.844832 -1.505832 0.629514 15 1 0 -0.209939 -1.117810 1.414315 16 1 0 -0.872238 -2.585227 0.599457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081632 0.000000 3 H 1.083463 1.807585 0.000000 4 C 1.327372 2.126102 2.123937 0.000000 5 H 2.123939 3.100528 2.514153 1.083465 0.000000 6 H 2.126099 2.524067 3.100523 1.081630 1.807586 7 C 3.801092 4.621430 3.109692 4.049330 3.655304 8 H 4.489607 5.309320 3.629400 4.827246 4.373874 9 C 3.390983 3.958545 2.762263 3.936272 3.898430 10 H 3.820967 4.189302 3.062501 4.632574 4.730120 11 H 3.115114 3.557397 2.826329 3.559476 3.688601 12 C 4.048862 5.005951 3.654851 3.800530 3.108990 13 H 4.825614 5.844092 4.372211 4.487898 3.627487 14 C 3.936635 4.824102 3.898791 3.391191 2.762244 15 H 3.561587 4.279370 3.690526 3.117148 2.828019 16 H 4.632237 5.531250 4.729814 3.820371 3.061559 6 7 8 9 10 6 H 0.000000 7 C 5.006326 0.000000 8 H 5.845567 1.094520 0.000000 9 C 4.823655 1.335411 2.112119 0.000000 10 H 5.531427 2.127290 2.479576 1.080161 0.000000 11 H 4.277260 2.134596 3.098006 1.081469 1.804431 12 C 4.620924 1.468323 2.162759 2.490756 3.480754 13 H 5.307768 2.162758 2.369746 3.405203 4.289331 14 C 3.958738 2.490755 3.405202 3.010605 4.090187 15 H 3.559302 2.799763 3.859374 2.810561 3.848526 16 H 4.188741 3.480755 4.289329 4.090190 5.169359 11 12 13 14 15 11 H 0.000000 12 C 2.799765 0.000000 13 H 3.859375 1.094517 0.000000 14 C 2.810565 1.335411 2.112115 0.000000 15 H 2.235331 2.134591 3.097998 1.081463 0.000000 16 H 3.848533 2.127291 2.479575 1.080162 1.804424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182282 1.9906786 1.4980731 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1318774713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 -0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180909081E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252693 0.000197769 -0.000005153 2 1 -0.000215192 -0.000135607 -0.000182673 3 1 0.000254533 -0.000129626 0.000178223 4 6 0.000251632 -0.000197332 -0.000004539 5 1 0.000254965 0.000130865 0.000178766 6 1 -0.000214807 0.000134477 -0.000182193 7 6 -0.000157156 0.000008778 0.000039018 8 1 -0.000013483 -0.000001730 0.000013251 9 6 -0.000104583 -0.000010419 -0.000029512 10 1 -0.000008460 -0.000000697 -0.000001671 11 1 -0.000008743 0.000001201 -0.000011452 12 6 -0.000155337 -0.000007822 0.000036317 13 1 -0.000013563 0.000001278 0.000011566 14 6 -0.000105547 0.000009176 -0.000028122 15 1 -0.000008583 -0.000000911 -0.000009876 16 1 -0.000008369 0.000000601 -0.000001951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254965 RMS 0.000121205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580056392 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265301 0.665092 -0.423317 2 1 0 3.055989 1.264003 0.006541 3 1 0 1.467970 1.257905 -0.854002 4 6 0 2.266107 -0.662280 -0.423031 5 1 0 1.469487 -1.256245 -0.853444 6 1 0 3.057522 -1.260046 0.007086 7 6 0 -1.528962 0.733219 -0.220350 8 1 0 -2.156349 1.183548 -0.995936 9 6 0 -0.846353 1.504777 0.629376 10 1 0 -0.875819 2.584135 0.599919 11 1 0 -0.209819 1.117530 1.413221 12 6 0 -1.527549 -0.735104 -0.220772 13 1 0 -2.152940 -1.186194 -0.997528 14 6 0 -0.844758 -1.505836 0.629558 15 1 0 -0.210170 -1.117819 1.414594 16 1 0 -0.872141 -2.585232 0.599473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081046 0.000000 3 H 1.082891 1.806205 0.000000 4 C 1.327372 2.125797 2.123645 0.000000 5 H 2.123644 3.099712 2.514150 1.082891 0.000000 6 H 2.125797 2.524049 3.099713 1.081046 1.806206 7 C 3.800298 4.621146 3.107798 4.048585 3.653692 8 H 4.488617 5.308475 3.627860 4.826326 4.372595 9 C 3.390519 3.959062 2.759972 3.935874 3.896808 10 H 3.820520 4.189745 3.060412 4.632206 4.728768 11 H 3.115090 3.558891 2.824000 3.559460 3.686821 12 C 4.048121 5.005690 3.653246 3.799742 3.107103 13 H 4.824710 5.843335 4.370951 4.486926 3.625968 14 C 3.936234 4.824519 3.897169 3.390724 2.759949 15 H 3.561551 4.280594 3.688732 3.117102 2.825669 16 H 4.631873 5.531581 4.728468 3.819929 3.059476 6 7 8 9 10 6 H 0.000000 7 C 5.006062 0.000000 8 H 5.844797 1.094507 0.000000 9 C 4.824078 1.335399 2.112088 0.000000 10 H 5.531758 2.127282 2.479548 1.080162 0.000000 11 H 4.278504 2.134570 3.097963 1.081457 1.804424 12 C 4.620645 1.468324 2.162752 2.490752 3.480753 13 H 5.306940 2.162753 2.369745 3.405189 4.289319 14 C 3.959252 2.490751 3.405185 3.010613 4.090196 15 H 3.560774 2.799750 3.859348 2.810571 3.848539 16 H 4.189187 3.480753 4.289315 4.090199 5.169369 11 12 13 14 15 11 H 0.000000 12 C 2.799750 0.000000 13 H 3.859349 1.094507 0.000000 14 C 2.810574 1.335399 2.112088 0.000000 15 H 2.235350 2.134569 3.097962 1.081454 0.000000 16 H 3.848546 2.127283 2.479549 1.080163 1.804419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183577 1.9913769 1.4984483 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1418494150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714172610395E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255133 0.000001290 -0.000010911 2 1 0.000040587 -0.000000816 -0.000040309 3 1 0.000002492 -0.000000818 0.000038041 4 6 0.000254485 -0.000000820 -0.000009911 5 1 0.000002382 0.000000865 0.000038210 6 1 0.000040482 0.000000850 -0.000040148 7 6 -0.000163841 0.000000025 0.000031194 8 1 -0.000018432 -0.000000001 0.000006446 9 6 -0.000102921 -0.000000230 -0.000017995 10 1 -0.000008922 0.000000001 -0.000001313 11 1 -0.000004256 0.000000090 -0.000005083 12 6 -0.000161550 -0.000000224 0.000029152 13 1 -0.000017682 -0.000000012 0.000005796 14 6 -0.000104270 -0.000000054 -0.000017145 15 1 -0.000004938 -0.000000120 -0.000004526 16 1 -0.000008749 -0.000000025 -0.000001498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255133 RMS 0.000067290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004672346 Magnitude of analytic gradient = 0.0004662014 Magnitude of difference = 0.0000055997 Angle between gradients (degrees)= 0.6756 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860379614 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.23291 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283692 0.665107 -0.424348 2 1 0 3.089904 1.264020 -0.022871 3 1 0 1.471008 1.257882 -0.826913 4 6 0 2.284438 -0.662258 -0.423971 5 1 0 1.472407 -1.256177 -0.826175 6 1 0 3.091322 -1.260031 -0.022154 7 6 0 -1.540675 0.733217 -0.218069 8 1 0 -2.171963 1.183560 -0.990509 9 6 0 -0.853866 1.504753 0.628286 10 1 0 -0.883609 2.584125 0.599042 11 1 0 -0.213631 1.117575 1.409164 12 6 0 -1.539052 -0.735117 -0.218677 13 1 0 -2.167728 -1.186213 -0.992801 14 6 0 -0.852398 -1.505836 0.628547 15 1 0 -0.214734 -1.117897 1.411139 16 1 0 -0.879745 -2.585247 0.598397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081600 0.000000 3 H 1.083465 1.807580 0.000000 4 C 1.327365 2.126077 2.123904 0.000000 5 H 2.123908 3.100483 2.514060 1.083468 0.000000 6 H 2.126072 2.524052 3.100474 1.081597 1.807582 7 C 3.830532 4.664989 3.117082 4.076915 3.661440 8 H 4.521305 5.350705 3.647400 4.856699 4.388708 9 C 3.414281 4.004408 2.753832 3.956278 3.892267 10 H 3.842103 4.232997 3.055568 4.649955 4.725461 11 H 3.130992 3.603542 2.803165 3.573308 3.670717 12 C 4.076310 5.046001 3.660937 3.829690 3.115997 13 H 4.854448 5.881080 4.386516 4.518836 3.644618 14 C 3.956847 4.861912 3.892905 3.414550 2.753772 15 H 3.576346 4.318628 3.673544 3.133863 2.805555 16 H 4.649532 5.564256 4.725165 3.841247 3.054251 6 7 8 9 10 6 H 0.000000 7 C 5.046466 0.000000 8 H 5.883113 1.094530 0.000000 9 C 4.861236 1.335400 2.112118 0.000000 10 H 5.564486 2.127268 2.479538 1.080178 0.000000 11 H 4.315599 2.134635 3.098039 1.081470 1.804422 12 C 4.664174 1.468335 2.162781 2.490752 3.480753 13 H 5.348384 2.162780 2.369778 3.405210 4.289333 14 C 4.004592 2.490751 3.405208 3.010589 4.090187 15 H 3.606181 2.799832 3.859451 2.810630 3.848618 16 H 4.232099 3.480754 4.289330 4.090191 5.169374 11 12 13 14 15 11 H 0.000000 12 C 2.799835 0.000000 13 H 3.859452 1.094527 0.000000 14 C 2.810635 1.335399 2.112113 0.000000 15 H 2.235473 2.134629 3.098028 1.081463 0.000000 16 H 3.848629 2.127269 2.479537 1.080178 1.804413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259229 1.9635300 1.4816537 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9574901018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000001 -0.000199 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771256569E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227704 0.000183356 -0.000009338 2 1 -0.000207794 -0.000125776 -0.000158554 3 1 0.000242731 -0.000119961 0.000154080 4 6 0.000225872 -0.000182865 -0.000008434 5 1 0.000243565 0.000121684 0.000154889 6 1 -0.000207027 0.000124187 -0.000157826 7 6 -0.000137334 0.000006079 0.000031490 8 1 -0.000011849 -0.000001283 0.000009982 9 6 -0.000098001 -0.000007343 -0.000018608 10 1 -0.000008027 -0.000000513 -0.000000957 11 1 -0.000008033 0.000000846 -0.000008122 12 6 -0.000134721 -0.000004791 0.000027751 13 1 -0.000011843 0.000000720 0.000007750 14 6 -0.000099418 0.000005750 -0.000016707 15 1 -0.000007940 -0.000000489 -0.000006056 16 1 -0.000007887 0.000000399 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243565 RMS 0.000111095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575349877 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283301 0.665107 -0.424234 2 1 0 3.090049 1.264009 -0.025289 3 1 0 1.470098 1.257884 -0.824314 4 6 0 2.284047 -0.662258 -0.423857 5 1 0 1.471497 -1.256175 -0.823575 6 1 0 3.091467 -1.260026 -0.024571 7 6 0 -1.540332 0.733217 -0.218232 8 1 0 -2.171353 1.183559 -0.990876 9 6 0 -0.853793 1.504758 0.628326 10 1 0 -0.883506 2.584131 0.599047 11 1 0 -0.213853 1.117586 1.409437 12 6 0 -1.538716 -0.735117 -0.218834 13 1 0 -2.167148 -1.186212 -0.993148 14 6 0 -0.852320 -1.505841 0.628583 15 1 0 -0.214929 -1.117908 1.411393 16 1 0 -0.879649 -2.585252 0.598407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082934 1.806300 0.000000 4 C 1.327366 2.125794 2.123635 0.000000 5 H 2.123634 3.099725 2.514059 1.082935 0.000000 6 H 2.125795 2.524036 3.099726 1.081057 1.806301 7 C 3.829783 4.664696 3.115333 4.076212 3.659950 8 H 4.520378 5.349876 3.646016 4.855836 4.387556 9 C 3.413833 4.004880 2.751650 3.955893 3.890725 10 H 3.841670 4.233398 3.053578 4.649599 4.724177 11 H 3.130953 3.604947 2.800896 3.573278 3.668990 12 C 4.075614 5.045733 3.659456 3.828950 3.114257 13 H 4.853610 5.880344 4.385393 4.517937 3.643266 14 C 3.956457 4.862292 3.891364 3.414097 2.751586 15 H 3.576286 4.319775 3.671796 3.133790 2.803254 16 H 4.649181 5.564558 4.723891 3.840820 3.052272 6 7 8 9 10 6 H 0.000000 7 C 5.046195 0.000000 8 H 5.882358 1.094521 0.000000 9 C 4.861624 1.335391 2.112095 0.000000 10 H 5.564788 2.127263 2.479517 1.080179 0.000000 11 H 4.316777 2.134617 3.098009 1.081462 1.804417 12 C 4.663889 1.468335 2.162775 2.490751 3.480753 13 H 5.347581 2.162777 2.369776 3.405202 4.289325 14 C 4.005059 2.490750 3.405197 3.010599 4.090198 15 H 3.607554 2.799827 3.859436 2.810644 3.848635 16 H 4.232504 3.480753 4.289320 4.090202 5.169385 11 12 13 14 15 11 H 0.000000 12 C 2.799828 0.000000 13 H 3.859438 1.094521 0.000000 14 C 2.810647 1.335392 2.112095 0.000000 15 H 2.235495 2.134615 3.098006 1.081458 0.000000 16 H 3.848644 2.127264 2.479519 1.080179 1.804411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260434 1.9641790 1.4820039 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9667982178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764011763E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229989 0.000001299 -0.000014416 2 1 0.000034340 -0.000000790 -0.000035780 3 1 0.000004485 -0.000000750 0.000032966 4 6 0.000229015 -0.000000761 -0.000012936 5 1 0.000004322 0.000000827 0.000033215 6 1 0.000034182 0.000000805 -0.000035541 7 6 -0.000142026 0.000000011 0.000026042 8 1 -0.000015358 0.000000006 0.000005030 9 6 -0.000098036 -0.000000299 -0.000009726 10 1 -0.000008506 -0.000000008 -0.000000619 11 1 -0.000005053 0.000000065 -0.000003435 12 6 -0.000138798 -0.000000190 0.000023152 13 1 -0.000014301 -0.000000010 0.000004112 14 6 -0.000099971 -0.000000072 -0.000008533 15 1 -0.000006019 -0.000000111 -0.000002650 16 1 -0.000008266 -0.000000023 -0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229989 RMS 0.000060203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004178909 Magnitude of analytic gradient = 0.0004170984 Magnitude of difference = 0.0000051519 Angle between gradients (degrees)= 0.6986 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867857055 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 11.49407 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466442 0.699054 -0.243343 2 1 0 2.020047 1.245627 0.510527 3 1 0 1.328577 1.241171 -1.171641 4 6 0 1.467336 -0.697306 -0.243185 5 1 0 1.330363 -1.239808 -1.171397 6 1 0 2.021571 -1.242969 0.510892 7 6 0 -1.235738 0.698956 -0.283065 8 1 0 -1.825876 1.224373 -1.033185 9 6 0 -0.336706 1.405208 0.509468 10 1 0 -0.235789 2.477360 0.401726 11 1 0 -0.051504 1.044125 1.493524 12 6 0 -1.234799 -0.700466 -0.283108 13 1 0 -1.824193 -1.226635 -1.033283 14 6 0 -0.334851 -1.405569 0.509438 15 1 0 -0.050274 -1.044177 1.493567 16 1 0 -0.232539 -2.477589 0.401646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083302 0.000000 3 H 1.083806 1.818747 0.000000 4 C 1.396360 2.156052 2.153829 0.000000 5 H 2.153831 3.079273 2.480980 1.083812 0.000000 6 H 2.156036 2.488596 3.079303 1.083308 1.818757 7 C 2.702472 3.395405 2.767540 3.042654 3.336587 8 H 3.426246 4.144228 3.157534 3.893866 4.006636 9 C 2.077672 2.362150 2.371962 2.870821 3.549723 10 H 2.544814 2.572509 2.539860 3.659925 4.329537 11 H 2.332368 2.301784 3.007749 2.890607 3.771964 12 C 3.042522 3.874424 3.336217 2.702431 2.767671 13 H 3.893656 4.824273 4.006141 3.426165 3.157605 14 C 2.870675 3.546038 3.549401 2.077488 2.371840 15 H 2.890699 3.239722 3.771920 2.332331 3.007735 16 H 3.659727 4.352969 4.329144 2.544560 2.539533 6 7 8 9 10 6 H 0.000000 7 C 3.874468 0.000000 8 H 4.824396 1.089498 0.000000 9 C 3.546027 1.391100 2.151769 0.000000 10 H 4.352980 2.152105 2.481395 1.082268 0.000000 11 H 3.239445 2.162827 3.092756 1.086318 1.811118 12 C 3.395392 1.399422 2.148719 2.422522 3.400823 13 H 4.144230 2.148722 2.451008 3.394009 4.278067 14 C 2.362026 2.422536 3.394029 2.810777 3.885686 15 H 2.301675 2.756857 3.831913 2.655180 3.691579 16 H 2.572398 3.400834 4.278082 3.885690 4.954950 11 12 13 14 15 11 H 0.000000 12 C 2.756847 0.000000 13 H 3.831909 1.089496 0.000000 14 C 2.655129 1.391116 2.151777 0.000000 15 H 2.088302 2.162825 3.092742 1.086324 0.000000 16 H 3.691536 2.152110 2.481385 1.082273 1.811127 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149506 3.9046236 2.4736705 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1643167543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.002129 -0.000002 0.000319 Rot= 0.999953 -0.000002 0.009672 0.000002 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111551451604 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014000899 0.008147995 0.005658375 2 1 0.000795830 -0.000323949 -0.000481636 3 1 0.000857128 -0.000319967 -0.000222277 4 6 -0.013994870 -0.008162284 0.005660740 5 1 0.000855427 0.000322464 -0.000221006 6 1 0.000800559 0.000324974 -0.000484679 7 6 -0.002132339 -0.005699210 -0.002613626 8 1 -0.000441503 0.000180920 0.000567987 9 6 0.015816605 -0.003657593 -0.003212481 10 1 0.000257970 -0.000204655 -0.000173927 11 1 -0.001148449 0.000423474 0.000476102 12 6 -0.002139284 0.005691993 -0.002608444 13 1 -0.000441915 -0.000181387 0.000568387 14 6 0.015808712 0.003677619 -0.003216282 15 1 -0.001147502 -0.000424900 0.000474487 16 1 0.000254530 0.000204505 -0.000171720 ------------------------------------------------------------------- Cartesian Forces: Max 0.015816605 RMS 0.005067848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000019824 at pt 45 Maximum DWI gradient std dev = 0.028415577 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.26130 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451009 0.707713 -0.237074 2 1 0 2.031910 1.242302 0.505140 3 1 0 1.339979 1.237868 -1.176088 4 6 0 1.451911 -0.705981 -0.236914 5 1 0 1.341747 -1.236480 -1.175842 6 1 0 2.033471 -1.239628 0.505474 7 6 0 -1.238012 0.692783 -0.285868 8 1 0 -1.832264 1.227154 -1.025846 9 6 0 -0.319415 1.401203 0.505672 10 1 0 -0.232880 2.475113 0.399563 11 1 0 -0.066271 1.049182 1.502108 12 6 0 -1.237083 -0.694300 -0.285908 13 1 0 -1.830588 -1.229425 -1.025938 14 6 0 -0.317568 -1.401544 0.505640 15 1 0 -0.065026 -1.049251 1.502140 16 1 0 -0.229665 -2.475346 0.399506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083565 0.000000 3 H 1.084039 1.818052 0.000000 4 C 1.413694 2.163989 2.161741 0.000000 5 H 2.161738 3.073497 2.474348 1.084044 0.000000 6 H 2.163972 2.481930 3.073527 1.083574 1.818053 7 C 2.689506 3.408820 2.781303 3.032264 3.342046 8 H 3.416411 4.156439 3.175817 3.891687 4.020739 9 C 2.041324 2.356688 2.368245 2.851185 3.541796 10 H 2.522794 2.580744 2.547025 3.655541 4.328657 11 H 2.333130 2.331009 3.030821 2.899944 3.791858 12 C 3.032139 3.881044 3.341698 2.689466 2.781422 13 H 3.891489 4.834513 4.020270 3.416336 3.175883 14 C 2.851045 3.536944 3.541493 2.041140 2.368113 15 H 2.900026 3.262264 3.791814 2.333075 3.030784 16 H 3.655374 4.352791 4.328306 2.522574 2.546733 6 7 8 9 10 6 H 0.000000 7 C 3.881113 0.000000 8 H 4.834652 1.089153 0.000000 9 C 3.536957 1.404356 2.159757 0.000000 10 H 4.352799 2.157963 2.479359 1.082603 0.000000 11 H 3.262031 2.167224 3.088845 1.086686 1.810150 12 C 3.408841 1.387083 2.143300 2.420711 3.394624 13 H 4.156474 2.143299 2.456579 3.398481 4.278822 14 C 2.356608 2.420725 3.398501 2.802748 3.879033 15 H 2.330939 2.758179 3.833518 2.657515 3.696619 16 H 2.580700 3.394635 4.278838 3.879041 4.950460 11 12 13 14 15 11 H 0.000000 12 C 2.758176 0.000000 13 H 3.833521 1.089152 0.000000 14 C 2.657473 1.404368 2.159765 0.000000 15 H 2.098434 2.167215 3.088826 1.086692 0.000000 16 H 3.696583 2.157964 2.479347 1.082609 1.810153 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259499 3.9383759 2.4887115 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406825623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000204 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.107295465780 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029495888 0.016245315 0.012083596 2 1 0.001759821 -0.000644847 -0.000959306 3 1 0.001760069 -0.000635389 -0.000541447 4 6 -0.029479164 -0.016278742 0.012084007 5 1 0.001759139 0.000638576 -0.000541754 6 1 0.001759974 0.000647171 -0.000961011 7 6 -0.004026499 -0.010452852 -0.005168014 8 1 -0.001042565 0.000451913 0.001253724 9 6 0.032910507 -0.007835481 -0.007427226 10 1 0.000492004 -0.000406775 -0.000360639 11 1 -0.002352544 0.000868751 0.001118224 12 6 -0.004042099 0.010445601 -0.005165812 13 1 -0.001042882 -0.000453518 0.001254377 14 6 0.032901704 0.007875059 -0.007426990 15 1 -0.002350813 -0.000871690 0.001117409 16 1 0.000489235 0.000406909 -0.000359138 ------------------------------------------------------------------- Cartesian Forces: Max 0.032910507 RMS 0.010509905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013471 at pt 17 Maximum DWI gradient std dev = 0.010497814 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52257 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435403 0.716225 -0.230642 2 1 0 2.043309 1.238431 0.499489 3 1 0 1.350853 1.234027 -1.179890 4 6 0 1.436314 -0.714511 -0.230482 5 1 0 1.352617 -1.232620 -1.179647 6 1 0 2.044869 -1.235743 0.499817 7 6 0 -1.240110 0.687425 -0.288596 8 1 0 -1.839202 1.230213 -1.017820 9 6 0 -0.302035 1.397118 0.501642 10 1 0 -0.229841 2.472770 0.397327 11 1 0 -0.080769 1.054491 1.509640 12 6 0 -1.239188 -0.688945 -0.288635 13 1 0 -1.837527 -1.232495 -1.017909 14 6 0 -0.300193 -1.397439 0.501611 15 1 0 -0.079514 -1.054578 1.509666 16 1 0 -0.226641 -2.473003 0.397278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084131 0.000000 3 H 1.084592 1.816544 0.000000 4 C 1.430737 2.171470 2.169212 0.000000 5 H 2.169207 3.066373 2.466648 1.084599 0.000000 6 H 2.171451 2.474174 3.066405 1.084140 1.816541 7 C 2.676295 3.421334 2.793970 3.021927 3.347054 8 H 3.406886 4.168476 3.194172 3.889841 4.034779 9 C 2.004631 2.350708 2.363512 2.831403 3.532723 10 H 2.500566 2.588676 2.553564 3.650887 4.326769 11 H 2.332763 2.359226 3.052106 2.908424 3.810214 12 C 3.021805 3.887250 3.346711 2.676256 2.794090 13 H 3.889649 4.844467 4.034320 3.406814 3.194241 14 C 2.831265 3.527012 3.532423 2.004446 2.363382 15 H 2.908503 3.284011 3.810168 2.332702 3.052065 16 H 3.650732 4.351765 4.326432 2.500359 2.553291 6 7 8 9 10 6 H 0.000000 7 C 3.887320 0.000000 8 H 4.844603 1.088714 0.000000 9 C 3.527028 1.417083 2.167834 0.000000 10 H 4.351768 2.163005 2.477223 1.083107 0.000000 11 H 3.283786 2.170820 3.083994 1.087388 1.808585 12 C 3.421356 1.376371 2.138901 2.419598 3.389066 13 H 4.168513 2.138900 2.462708 3.403180 4.279782 14 C 2.350631 2.419613 3.403201 2.794558 3.872253 15 H 2.359157 2.759584 3.834705 2.660158 3.701632 16 H 2.588645 3.389077 4.279797 3.872262 4.945774 11 12 13 14 15 11 H 0.000000 12 C 2.759583 0.000000 13 H 3.834710 1.088713 0.000000 14 C 2.660118 1.417097 2.167843 0.000000 15 H 2.109069 2.170810 3.083974 1.087395 0.000000 16 H 3.701599 2.163005 2.477209 1.083113 1.808586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371964 3.9732248 2.5036056 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3271106548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100374754891 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-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 -0.041968534 0.021917149 0.017451311 2 1 0.002371491 -0.000976522 -0.001337150 3 1 0.002316283 -0.000962355 -0.000664979 4 6 -0.041945188 -0.021965279 0.017450239 5 1 0.002315459 0.000966511 -0.000665322 6 1 0.002370386 0.000979174 -0.001338088 7 6 -0.004967965 -0.012412949 -0.006884010 8 1 -0.001586713 0.000713643 0.001897110 9 6 0.046278565 -0.011394242 -0.011350060 10 1 0.000733802 -0.000572225 -0.000532975 11 1 -0.003171972 0.001232631 0.001419630 12 6 -0.004985675 0.012404489 -0.006881984 13 1 -0.001586752 -0.000716073 0.001897831 14 6 0.046265772 0.011450238 -0.011348582 15 1 -0.003169743 -0.001236749 0.001418516 16 1 0.000730784 0.000572559 -0.000531489 ------------------------------------------------------------------- Cartesian Forces: Max 0.046278565 RMS 0.014732768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021085 at pt 28 Maximum DWI gradient std dev = 0.006502523 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78385 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419443 0.724287 -0.223959 2 1 0 2.053753 1.234022 0.493761 3 1 0 1.360772 1.229661 -1.182838 4 6 0 1.420363 -0.722590 -0.223800 5 1 0 1.362533 -1.228236 -1.182596 6 1 0 2.055307 -1.231323 0.494086 7 6 0 -1.241852 0.683075 -0.291122 8 1 0 -1.846592 1.233605 -1.009039 9 6 0 -0.284561 1.392757 0.497161 10 1 0 -0.226316 2.470208 0.394820 11 1 0 -0.094530 1.059903 1.515908 12 6 0 -1.240937 -0.684598 -0.291160 13 1 0 -1.844916 -1.235898 -1.009124 14 6 0 -0.282724 -1.393056 0.497130 15 1 0 -0.093265 -1.060008 1.515930 16 1 0 -0.223128 -2.470439 0.394777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085036 0.000000 3 H 1.085492 1.814174 0.000000 4 C 1.446877 2.178167 2.175912 0.000000 5 H 2.175906 3.057887 2.457898 1.085500 0.000000 6 H 2.178146 2.465345 3.057923 1.085045 1.814168 7 C 2.662461 3.432287 2.804918 3.011281 3.351217 8 H 3.397461 4.179844 3.212072 3.887968 4.048365 9 C 1.967358 2.343699 2.357142 2.810915 3.521946 10 H 2.477832 2.595508 2.558673 3.645299 4.323328 11 H 2.330642 2.385419 3.070823 2.915265 3.826295 12 C 3.011162 3.892581 3.350876 2.662423 2.805040 13 H 3.887781 4.853740 4.047912 3.397390 3.212145 14 C 2.810779 3.515775 3.521650 1.967173 2.357014 15 H 2.915340 3.304102 3.826246 2.330575 3.070780 16 H 3.645154 4.349370 4.323003 2.477635 2.558416 6 7 8 9 10 6 H 0.000000 7 C 3.892650 0.000000 8 H 4.853871 1.088208 0.000000 9 C 3.515791 1.428790 2.175754 0.000000 10 H 4.349366 2.166950 2.474935 1.083867 0.000000 11 H 3.303882 2.173409 3.078190 1.088463 1.806424 12 C 3.432308 1.367674 2.135807 2.418989 3.384203 13 H 4.179880 2.135807 2.469503 3.407847 4.280905 14 C 2.343620 2.419005 3.407869 2.785813 3.865030 15 H 2.385346 2.760983 3.835398 2.662807 3.706348 16 H 2.595484 3.384214 4.280919 3.865040 4.940648 11 12 13 14 15 11 H 0.000000 12 C 2.760984 0.000000 13 H 3.835406 1.088207 0.000000 14 C 2.662768 1.428805 2.175763 0.000000 15 H 2.119911 2.173397 3.078167 1.088470 0.000000 16 H 3.706317 2.166949 2.474919 1.083874 1.806422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498680 4.0104965 2.5189647 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4347726827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915998764292E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.10D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050523013 0.024442026 0.021338944 2 1 0.002529460 -0.001269287 -0.001560162 3 1 0.002450659 -0.001250506 -0.000576819 4 6 -0.050495669 -0.024499846 0.021336415 5 1 0.002449677 0.001255023 -0.000577209 6 1 0.002527389 0.001271940 -0.001560811 7 6 -0.004794375 -0.011847610 -0.007528770 8 1 -0.001976996 0.000925591 0.002427688 9 6 0.054817962 -0.014208832 -0.014768490 10 1 0.001005154 -0.000720362 -0.000701994 11 1 -0.003503882 0.001454989 0.001368665 12 6 -0.004810805 0.011839188 -0.007526825 13 1 -0.001976720 -0.000928593 0.002428415 14 6 0.054800483 0.014274801 -0.014765966 15 1 -0.003501237 -0.001459524 0.001367450 16 1 0.001001914 0.000721002 -0.000700530 ------------------------------------------------------------------- Cartesian Forces: Max 0.054817962 RMS 0.017437461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018826 at pt 45 Maximum DWI gradient std dev = 0.004530482 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04513 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403151 0.731821 -0.217029 2 1 0 2.062926 1.229127 0.488106 3 1 0 1.369460 1.224819 -1.184835 4 6 0 1.404079 -0.730143 -0.216871 5 1 0 1.371217 -1.223377 -1.184595 6 1 0 2.064471 -1.226418 0.488428 7 6 0 -1.243207 0.679654 -0.293425 8 1 0 -1.854301 1.237296 -0.999512 9 6 0 -0.267046 1.388110 0.492204 10 1 0 -0.222158 2.467407 0.391977 11 1 0 -0.107247 1.065303 1.520796 12 6 0 -1.242297 -0.681180 -0.293463 13 1 0 -1.852623 -1.239601 -0.999594 14 6 0 -0.265214 -1.388388 0.492175 15 1 0 -0.105973 -1.065425 1.520813 16 1 0 -0.218982 -2.467635 0.391939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086201 0.000000 3 H 1.086660 1.810979 0.000000 4 C 1.461964 2.183990 2.181749 0.000000 5 H 2.181742 3.048141 2.448196 1.086668 0.000000 6 H 2.183968 2.455546 3.048182 1.086211 1.810971 7 C 2.647975 3.441399 2.813867 3.000252 3.354239 8 H 3.388034 4.190195 3.229108 3.885921 4.061174 9 C 1.929582 2.335393 2.348889 2.789703 3.509334 10 H 2.454542 2.600804 2.561954 3.638636 4.318137 11 H 2.326489 2.408929 3.086511 2.920141 3.839668 12 C 3.000134 3.896745 3.353900 2.647937 2.813991 13 H 3.885740 4.862036 4.060726 3.387966 3.229185 14 C 2.789570 3.503090 3.509041 1.929397 2.348764 15 H 2.920213 3.321984 3.839616 2.326417 3.086465 16 H 3.638499 4.345389 4.317821 2.454354 2.561712 6 7 8 9 10 6 H 0.000000 7 C 3.896812 0.000000 8 H 4.862163 1.087639 0.000000 9 C 3.503105 1.439450 2.183424 0.000000 10 H 4.345379 2.169880 2.472510 1.084870 0.000000 11 H 3.321766 2.174978 3.071437 1.089835 1.803700 12 C 3.441417 1.360834 2.133917 2.418749 3.379957 13 H 4.190228 2.133917 2.476897 3.412387 4.282148 14 C 2.335312 2.418767 3.412410 2.776499 3.857337 15 H 2.408851 2.762256 3.835519 2.665298 3.710616 16 H 2.600785 3.379969 4.282162 3.857347 4.935043 11 12 13 14 15 11 H 0.000000 12 C 2.762259 0.000000 13 H 3.835529 1.087637 0.000000 14 C 2.665261 1.439465 2.183433 0.000000 15 H 2.130728 2.174964 3.071413 1.089843 0.000000 16 H 3.710586 2.169878 2.472492 1.084877 1.803696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643286 4.0505003 2.5349463 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5673942264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817219828671E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055852737 0.024688705 0.023962384 2 1 0.002359192 -0.001497170 -0.001639305 3 1 0.002276956 -0.001475698 -0.000365212 4 6 -0.055823329 -0.024751948 0.023958120 5 1 0.002275718 0.001480131 -0.000365661 6 1 0.002356487 0.001499461 -0.001639765 7 6 -0.003909206 -0.010030902 -0.007432923 8 1 -0.002221157 0.001083346 0.002844656 9 6 0.059531514 -0.016299754 -0.017611033 10 1 0.001285606 -0.000844541 -0.000864161 11 1 -0.003464958 0.001554044 0.001104962 12 6 -0.003922828 0.010023429 -0.007431061 13 1 -0.002220611 -0.001086713 0.002845335 14 6 0.059509195 0.016370566 -0.017607350 15 1 -0.003462055 -0.001558483 0.001103737 16 1 0.001282213 0.000845526 -0.000862724 ------------------------------------------------------------------- Cartesian Forces: Max 0.059531514 RMS 0.018978854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014004 at pt 45 Maximum DWI gradient std dev = 0.003304118 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30640 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386575 0.738797 -0.209868 2 1 0 2.070630 1.223819 0.482668 3 1 0 1.376729 1.219563 -1.185868 4 6 0 1.387512 -0.737138 -0.209711 5 1 0 1.378482 -1.218107 -1.185629 6 1 0 2.072165 -1.221103 0.482989 7 6 0 -1.244173 0.677024 -0.295506 8 1 0 -1.862223 1.241245 -0.989242 9 6 0 -0.249542 1.383207 0.486783 10 1 0 -0.217284 2.464374 0.388749 11 1 0 -0.118707 1.070602 1.524278 12 6 0 -1.243266 -0.678551 -0.295543 13 1 0 -1.860543 -1.243561 -0.989322 14 6 0 -0.247717 -1.383464 0.486755 15 1 0 -0.117422 -1.070738 1.524291 16 1 0 -0.214120 -2.464597 0.388716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087559 0.000000 3 H 1.088030 1.807078 0.000000 4 C 1.475935 2.188925 2.186704 0.000000 5 H 2.186698 3.037316 2.437670 1.088039 0.000000 6 H 2.188902 2.444923 3.037362 1.087569 1.807068 7 C 2.632866 3.448545 2.820678 2.988809 3.355913 8 H 3.378546 4.199305 3.244988 3.883613 4.072978 9 C 1.891419 2.325644 2.338653 2.767835 3.494889 10 H 2.430704 2.604294 2.563171 3.630868 4.311124 11 H 2.320179 2.429326 3.098937 2.922899 3.850111 12 C 2.988692 3.899556 3.355576 2.632830 2.820804 13 H 3.883436 4.869173 4.072536 3.378479 3.245068 14 C 2.767704 3.488936 3.494602 1.891237 2.338532 15 H 2.922966 3.337296 3.850056 2.320104 3.098889 16 H 3.630739 4.339738 4.310818 2.430526 2.562944 6 7 8 9 10 6 H 0.000000 7 C 3.899620 0.000000 8 H 4.869295 1.087015 0.000000 9 C 3.488949 1.449124 2.190786 0.000000 10 H 4.339723 2.171941 2.469965 1.086082 0.000000 11 H 3.337082 2.175590 3.063781 1.091438 1.800485 12 C 3.448559 1.355575 2.133060 2.418753 3.376221 13 H 4.199334 2.133059 2.484807 3.416742 4.283476 14 C 2.325560 2.418773 3.416766 2.766671 3.849206 15 H 2.429241 2.763313 3.835028 2.667531 3.714356 16 H 2.604278 3.376233 4.283489 3.849217 4.928972 11 12 13 14 15 11 H 0.000000 12 C 2.763317 0.000000 13 H 3.835040 1.087013 0.000000 14 C 2.667497 1.449141 2.190795 0.000000 15 H 2.141340 2.175575 3.063754 1.091447 0.000000 16 H 3.714329 2.171938 2.469945 1.086089 1.800479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807587 4.0933338 2.5516167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7267020582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712772649422E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-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 -0.058702837 0.023580506 0.025575451 2 1 0.001997291 -0.001654578 -0.001604995 3 1 0.001920393 -0.001634536 -0.000107949 4 6 -0.058672391 -0.023645932 0.025569320 5 1 0.001918913 0.001638625 -0.000108460 6 1 0.001994226 0.001656331 -0.001605354 7 6 -0.002706342 -0.007929595 -0.006937526 8 1 -0.002349369 0.001190547 0.003165095 9 6 0.061486901 -0.017680208 -0.019824571 10 1 0.001549456 -0.000936253 -0.001013114 11 1 -0.003189747 0.001564524 0.000747305 12 6 -0.002717029 0.007923491 -0.006935783 13 1 -0.002348597 -0.001194096 0.003165710 14 6 0.061459873 0.017752168 -0.019819575 15 1 -0.003186736 -0.001568540 0.000746173 16 1 0.001545994 0.000937545 -0.001011728 ------------------------------------------------------------------- Cartesian Forces: Max 0.061486901 RMS 0.019695531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010188 at pt 45 Maximum DWI gradient std dev = 0.002475879 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56767 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369774 0.745216 -0.202497 2 1 0 2.076784 1.218175 0.477574 3 1 0 1.382494 1.213957 -1.185985 4 6 0 1.370719 -0.743576 -0.202343 5 1 0 1.384241 -1.212488 -1.185749 6 1 0 2.078308 -1.215454 0.477893 7 6 0 -1.244763 0.675028 -0.297376 8 1 0 -1.870285 1.245411 -0.978216 9 6 0 -0.232098 1.378093 0.480922 10 1 0 -0.211665 2.461139 0.385104 11 1 0 -0.128791 1.075748 1.526411 12 6 0 -1.243858 -0.676557 -0.297413 13 1 0 -1.868602 -1.247740 -0.978295 14 6 0 -0.230282 -1.378330 0.480895 15 1 0 -0.127496 -1.075897 1.526420 16 1 0 -0.208513 -2.461358 0.385076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089059 0.000000 3 H 1.089554 1.802633 0.000000 4 C 1.488792 2.193007 2.190805 0.000000 5 H 2.190798 3.025620 2.426446 1.089563 0.000000 6 H 2.192984 2.433630 3.025672 1.089069 1.802621 7 C 2.617198 3.453726 2.825340 2.976947 3.356126 8 H 3.368963 4.207067 3.259559 3.881000 4.083660 9 C 1.852994 2.314415 2.326462 2.745424 3.478714 10 H 2.406370 2.605860 2.562251 3.622048 4.302328 11 H 2.311724 2.446406 3.108082 2.923535 3.857602 12 C 2.976831 3.900933 3.355791 2.617164 2.825468 13 H 3.880826 4.875075 4.083223 3.368900 3.259642 14 C 2.745296 3.473385 3.478432 1.852817 2.326346 15 H 2.923598 3.349880 3.857544 2.311646 3.108032 16 H 3.621927 4.332448 4.302032 2.406203 2.562037 6 7 8 9 10 6 H 0.000000 7 C 3.900995 0.000000 8 H 4.875192 1.086351 0.000000 9 C 3.473395 1.457923 2.197805 0.000000 10 H 4.332427 2.173307 2.467317 1.087468 0.000000 11 H 3.349669 2.175355 3.055282 1.093221 1.796875 12 C 3.453737 1.351586 2.133042 2.418895 3.372890 13 H 4.207092 2.133041 2.493152 3.420886 4.284867 14 C 2.314330 2.418917 3.420912 2.756424 3.840709 15 H 2.446315 2.764101 3.833926 2.669471 3.717568 16 H 2.605848 3.372903 4.284879 3.840720 4.922498 11 12 13 14 15 11 H 0.000000 12 C 2.764106 0.000000 13 H 3.833940 1.086350 0.000000 14 C 2.669439 1.457939 2.197813 0.000000 15 H 2.151645 2.175339 3.055254 1.093231 0.000000 16 H 3.717542 2.173303 2.467295 1.087476 1.796868 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991959 4.1389535 2.5689757 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9128669565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606453785651E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059564885 0.021710853 0.026343413 2 1 0.001545164 -0.001744786 -0.001487414 3 1 0.001476688 -0.001732119 0.000144331 4 6 -0.059533854 -0.021775836 0.026335372 5 1 0.001475023 0.001735725 0.000143731 6 1 0.001541973 0.001745942 -0.001487712 7 6 -0.001431298 -0.006014823 -0.006255547 8 1 -0.002388899 0.001252461 0.003403976 9 6 0.061375285 -0.018366513 -0.021376728 10 1 0.001775719 -0.000990351 -0.001144304 11 1 -0.002781275 0.001517393 0.000372259 12 6 -0.001439496 0.006010200 -0.006253916 13 1 -0.002387975 -0.001256063 0.003404503 14 6 0.061343872 0.018436842 -0.021370279 15 1 -0.002778297 -0.001520825 0.000371286 16 1 0.001772254 0.000991901 -0.001142971 ------------------------------------------------------------------- Cartesian Forces: Max 0.061375285 RMS 0.019788222 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= -0.0038877795 Current lowest Hessian eigenvalue = 0.0003121718 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007936 at pt 45 Maximum DWI gradient std dev = 0.001967274 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82895 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352803 0.751099 -0.194941 2 1 0 2.081391 1.212262 0.472918 3 1 0 1.386753 1.208046 -1.185275 4 6 0 1.353758 -0.749477 -0.194789 5 1 0 1.388494 -1.206565 -1.185040 6 1 0 2.082905 -1.209537 0.473236 7 6 0 -1.244998 0.673520 -0.299056 8 1 0 -1.878446 1.249765 -0.966395 9 6 0 -0.214755 1.372826 0.474654 10 1 0 -0.205307 2.457749 0.381010 11 1 0 -0.137467 1.080731 1.527296 12 6 0 -1.244095 -0.675050 -0.299092 13 1 0 -1.876760 -1.252106 -0.966472 14 6 0 -0.212948 -1.373043 0.474629 15 1 0 -0.136163 -1.080890 1.527301 16 1 0 -0.202167 -2.457963 0.380986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090663 0.000000 3 H 1.091198 1.797816 0.000000 4 C 1.500576 2.196292 2.194094 0.000000 5 H 2.194087 3.013246 2.414612 1.091207 0.000000 6 H 2.196270 2.421799 3.013303 1.090673 1.797803 7 C 2.601044 3.457028 2.827934 2.964679 3.354843 8 H 3.359283 4.213470 3.272793 3.878077 4.093197 9 C 1.814426 2.301754 2.312432 2.722601 3.460961 10 H 2.381614 2.605508 2.559231 3.612275 4.291843 11 H 2.301231 2.460151 3.114080 2.922155 3.862260 12 C 2.964563 3.900872 3.354510 2.601011 2.828063 13 H 3.877908 4.879744 4.092767 3.359222 3.272878 14 C 2.722477 3.456558 3.460686 1.814256 2.312323 15 H 2.922212 3.359734 3.862198 2.301151 3.114028 16 H 3.612160 4.323613 4.291557 2.381458 2.559031 6 7 8 9 10 6 H 0.000000 7 C 3.900932 0.000000 8 H 4.879857 1.085659 0.000000 9 C 3.456565 1.465966 2.204457 0.000000 10 H 4.323587 2.174148 2.464573 1.088998 0.000000 11 H 3.359526 2.174398 3.045993 1.095148 1.792973 12 C 3.457036 1.348571 2.133684 2.419095 3.369875 13 H 4.213492 2.133683 2.501872 3.424817 4.286314 14 C 2.301668 2.419119 3.424844 2.745870 3.831944 15 H 2.460053 2.764608 3.832236 2.671136 3.720314 16 H 2.605500 3.369887 4.286327 3.831954 4.915713 11 12 13 14 15 11 H 0.000000 12 C 2.764614 0.000000 13 H 3.832251 1.085658 0.000000 14 C 2.671107 1.465982 2.204465 0.000000 15 H 2.161622 2.174382 3.045964 1.095157 0.000000 16 H 3.720291 2.174143 2.464548 1.089007 1.792965 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195770 4.1872371 2.5869775 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1250694871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501214508168E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058706109 0.019402505 0.026350204 2 1 0.001072125 -0.001773994 -0.001312055 3 1 0.001013595 -0.001775877 0.000361616 4 6 -0.058674723 -0.019464825 0.026340311 5 1 0.001011821 0.001778959 0.000360914 6 1 0.001068993 0.001774588 -0.001312330 7 6 -0.000218907 -0.004442800 -0.005499393 8 1 -0.002360293 0.001274075 0.003570022 9 6 0.059570096 -0.018370542 -0.022240982 10 1 0.001948860 -0.001003720 -0.001254735 11 1 -0.002311986 0.001436840 0.000025521 12 6 -0.000225284 0.004439590 -0.005497864 13 1 -0.002359287 -0.001277622 0.003570450 14 6 0.059534802 0.018436999 -0.022232984 15 1 -0.002309160 -0.001439627 0.000024761 16 1 0.001945459 0.001005451 -0.001253459 ------------------------------------------------------------------- Cartesian Forces: Max 0.059570096 RMS 0.019354207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001660657 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09024 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335715 0.756466 -0.187219 2 1 0 2.084513 1.206122 0.468772 3 1 0 1.389564 1.201846 -1.183840 4 6 0 1.336679 -0.754862 -0.187070 5 1 0 1.391299 -1.200355 -1.183608 6 1 0 2.086016 -1.203395 0.469090 7 6 0 -1.244899 0.672377 -0.300567 8 1 0 -1.886707 1.254291 -0.953692 9 6 0 -0.197550 1.367466 0.468009 10 1 0 -0.198221 2.454259 0.376420 11 1 0 -0.144769 1.085584 1.527054 12 6 0 -1.243998 -0.673908 -0.300603 13 1 0 -1.885018 -1.256645 -0.953768 14 6 0 -0.195754 -1.367665 0.467987 15 1 0 -0.143455 -1.085752 1.527057 16 1 0 -0.195093 -2.454467 0.376400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092343 0.000000 3 H 1.092939 1.792791 0.000000 4 C 1.511329 2.198827 2.196600 0.000000 5 H 2.196595 3.000339 2.402202 1.092948 0.000000 6 H 2.198807 2.409517 3.000402 1.092353 1.792778 7 C 2.584470 3.458576 2.828587 2.952022 3.352078 8 H 3.349525 4.218568 3.284764 3.874871 4.101643 9 C 1.775823 2.287760 2.296730 2.699494 3.441800 10 H 2.356512 2.603316 2.554215 3.601652 4.279775 11 H 2.288861 2.470665 3.117153 2.918930 3.864287 12 C 2.951906 3.899415 3.351748 2.584442 2.828717 13 H 3.874704 4.883238 4.101219 3.349469 3.284851 14 C 2.699375 3.438604 3.441534 1.775663 2.296628 15 H 2.918982 3.366971 3.864223 2.288781 3.117100 16 H 3.601545 4.313356 4.279499 2.356370 2.554028 6 7 8 9 10 6 H 0.000000 7 C 3.899473 0.000000 8 H 4.883346 1.084949 0.000000 9 C 3.438605 1.473363 2.210723 0.000000 10 H 4.313324 2.174615 2.461728 1.090646 0.000000 11 H 3.366766 2.172838 3.035937 1.097187 1.788879 12 C 3.458581 1.346284 2.134842 2.419303 3.367111 13 H 4.218586 2.134841 2.510936 3.428550 4.287830 14 C 2.287676 2.419328 3.428578 2.735132 3.823022 15 H 2.470562 2.764852 3.829993 2.672600 3.722720 16 H 2.603311 3.367124 4.287842 3.823032 4.908727 11 12 13 14 15 11 H 0.000000 12 C 2.764859 0.000000 13 H 3.830010 1.084948 0.000000 14 C 2.672574 1.473379 2.210729 0.000000 15 H 2.171336 2.172821 3.035908 1.097196 0.000000 16 H 3.722700 2.174610 2.461701 1.090654 1.788870 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417847 4.2380373 2.6055505 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3620131030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399642265235E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056231968 0.016810617 0.025620706 2 1 0.000624746 -0.001748445 -0.001099347 3 1 0.000578321 -0.001772466 0.000527058 4 6 -0.056200493 -0.016868272 0.025609139 5 1 0.000576518 0.001775051 0.000526247 6 1 0.000621822 0.001748569 -0.001099627 7 6 0.000856436 -0.003218702 -0.004722282 8 1 -0.002278006 0.001258758 0.003665987 9 6 0.056233557 -0.017689177 -0.022383158 10 1 0.002057298 -0.000974101 -0.001342316 11 1 -0.001832096 0.001341120 -0.000266328 12 6 0.000851211 0.003216733 -0.004720842 13 1 -0.002276993 -0.001262160 0.003666312 14 6 0.056195140 0.017749822 -0.022373609 15 1 -0.001829520 -0.001343271 -0.000266842 16 1 0.002054029 0.000975923 -0.001341099 ------------------------------------------------------------------- Cartesian Forces: Max 0.056233557 RMS 0.018426644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006510 at pt 29 Maximum DWI gradient std dev = 0.001488968 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35153 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318555 0.761329 -0.179344 2 1 0 2.086243 1.199770 0.465192 3 1 0 1.391024 1.195335 -1.181788 4 6 0 1.319529 -0.759742 -0.179199 5 1 0 1.392752 -1.193835 -1.181559 6 1 0 2.087735 -1.197044 0.465508 7 6 0 -1.244480 0.671500 -0.301929 8 1 0 -1.895118 1.258993 -0.939953 9 6 0 -0.180518 1.362084 0.461009 10 1 0 -0.190407 2.450733 0.371249 11 1 0 -0.150776 1.090390 1.525806 12 6 0 -1.243581 -0.673032 -0.301964 13 1 0 -1.893424 -1.261358 -0.940027 14 6 0 -0.178735 -1.362264 0.460990 15 1 0 -0.149453 -1.090565 1.525808 16 1 0 -0.187291 -2.450933 0.371234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094076 0.000000 3 H 1.094762 1.787705 0.000000 4 C 1.521072 2.200631 2.198322 0.000000 5 H 2.198319 2.986982 2.389170 1.094771 0.000000 6 H 2.200613 2.396814 2.987050 1.094085 1.787692 7 C 2.567537 3.458505 2.827443 2.938989 3.347868 8 H 3.339744 4.222460 3.295644 3.871432 4.109115 9 C 1.737291 2.272569 2.279546 2.676220 3.421393 10 H 2.331138 2.599398 2.547327 3.590272 4.266202 11 H 2.274808 2.478128 3.117567 2.914074 3.863934 12 C 2.938872 3.896619 3.347540 2.567513 2.827575 13 H 3.871268 4.885647 4.108697 3.339692 3.295733 14 C 2.676108 3.419673 3.421136 1.737144 2.279454 15 H 2.914122 3.371777 3.863869 2.274731 3.117515 16 H 3.590173 4.301792 4.265938 2.331010 2.547155 6 7 8 9 10 6 H 0.000000 7 C 3.896675 0.000000 8 H 4.885750 1.084229 0.000000 9 C 3.419668 1.480201 2.216568 0.000000 10 H 4.301755 2.174835 2.458767 1.092388 0.000000 11 H 3.371575 2.170777 3.025082 1.099316 1.784687 12 C 3.458507 1.344532 2.136410 2.419489 3.364565 13 H 4.222476 2.136408 2.520352 3.432113 4.289445 14 C 2.272489 2.419516 3.432142 2.724349 3.814071 15 H 2.478021 2.764883 3.827237 2.673995 3.724980 16 H 2.599398 3.364579 4.289456 3.814080 4.901667 11 12 13 14 15 11 H 0.000000 12 C 2.764891 0.000000 13 H 3.827255 1.084228 0.000000 14 C 2.673972 1.480216 2.216572 0.000000 15 H 2.180955 2.170760 3.025054 1.099325 0.000000 16 H 3.724961 2.174829 2.458737 1.092396 1.784678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656762 4.2912140 2.6246066 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6222464646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304256334483E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052132937 0.013995081 0.024137876 2 1 0.000234869 -0.001672558 -0.000865079 3 1 0.000204008 -0.001725989 0.000631502 4 6 -0.052101919 -0.014046203 0.024124984 5 1 0.000202250 0.001728150 0.000630591 6 1 0.000232270 0.001672345 -0.000865389 7 6 0.001747669 -0.002289913 -0.003944318 8 1 -0.002151658 0.001207515 0.003688860 9 6 0.051392454 -0.016299346 -0.021755162 10 1 0.002091503 -0.000899276 -0.001405280 11 1 -0.001376778 0.001243971 -0.000488057 12 6 0.001743002 0.002288945 -0.003942948 13 1 -0.002150714 -0.001210692 0.003689082 14 6 0.051352067 0.016352421 -0.021744220 15 1 -0.001374523 -0.001245544 -0.000488309 16 1 0.002088438 0.000901094 -0.001404134 ------------------------------------------------------------------- Cartesian Forces: Max 0.052132937 RMS 0.016999041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006751 at pt 29 Maximum DWI gradient std dev = 0.001431234 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61283 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301367 0.765675 -0.171321 2 1 0 2.086682 1.193185 0.462233 3 1 0 1.391249 1.188440 -1.179216 4 6 0 1.302352 -0.764104 -0.171180 5 1 0 1.392970 -1.186932 -1.178991 6 1 0 2.088165 -1.190460 0.462548 7 6 0 -1.243746 0.670818 -0.303156 8 1 0 -1.903795 1.263894 -0.924906 9 6 0 -0.163704 1.356764 0.453658 10 1 0 -0.181830 2.447250 0.365348 11 1 0 -0.155604 1.095301 1.523660 12 6 0 -1.242848 -0.672349 -0.303191 13 1 0 -1.902098 -1.266272 -0.924980 14 6 0 -0.161935 -1.356928 0.453643 15 1 0 -0.154273 -1.095482 1.523661 16 1 0 -0.178725 -2.447443 0.365338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095844 0.000000 3 H 1.096660 1.782696 0.000000 4 C 1.529779 2.201674 2.199197 0.000000 5 H 2.199196 2.973182 2.375373 1.096667 0.000000 6 H 2.201659 2.383646 2.973255 1.095853 1.782684 7 C 2.550290 3.456941 2.824643 2.925582 3.342243 8 H 3.330042 4.225289 3.305704 3.867849 4.115795 9 C 1.698946 2.256340 2.261081 2.652889 3.399878 10 H 2.305554 2.593879 2.538672 3.578190 4.251147 11 H 2.259287 2.482752 3.115600 2.907835 3.861475 12 C 2.925463 3.892540 3.341919 2.550272 2.824776 13 H 3.867687 4.887091 4.115383 3.329997 3.305796 14 C 2.652786 3.399916 3.399633 1.698817 2.261000 15 H 2.907878 3.374390 3.861409 2.259215 3.115550 16 H 3.578100 4.289013 4.250895 2.305443 2.538516 6 7 8 9 10 6 H 0.000000 7 C 3.892594 0.000000 8 H 4.887190 1.083502 0.000000 9 C 3.399904 1.486533 2.221931 0.000000 10 H 4.288969 2.174919 2.455656 1.094205 0.000000 11 H 3.374190 2.168293 3.013315 1.101514 1.780488 12 C 3.456942 1.343167 2.138321 2.419643 3.362231 13 H 4.225302 2.138319 2.530167 3.435546 4.291213 14 C 2.256267 2.419671 3.435576 2.713692 3.805254 15 H 2.482641 2.764783 3.823998 2.675538 3.727384 16 H 2.593886 3.362246 4.291225 3.805261 4.894693 11 12 13 14 15 11 H 0.000000 12 C 2.764791 0.000000 13 H 3.824017 1.083502 0.000000 14 C 2.675519 1.486546 2.221933 0.000000 15 H 2.190784 2.168277 3.013287 1.101522 0.000000 16 H 3.727369 2.174913 2.455625 1.094213 1.780480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910971 4.3466541 2.6440390 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9043217238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217685943870E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046317298 0.010968327 0.021855011 2 1 -0.000074712 -0.001547563 -0.000621324 3 1 -0.000085027 -0.001636466 0.000670180 4 6 -0.046287802 -0.011011152 0.021841399 5 1 -0.000086680 0.001638297 0.000669191 6 1 -0.000076905 0.001547166 -0.000621672 7 6 0.002413735 -0.001589994 -0.003165923 8 1 -0.001986588 0.001117909 0.003628964 9 6 0.044989223 -0.014158296 -0.020294520 10 1 0.002041810 -0.000776698 -0.001441633 11 1 -0.000971334 0.001155991 -0.000630493 12 6 0.002409143 0.001589733 -0.003164594 13 1 -0.001985797 -0.001120793 0.003629086 14 6 0.044948636 0.014202194 -0.020282606 15 1 -0.000969441 -0.001157078 -0.000630494 16 1 0.002039037 0.000778422 -0.001440571 ------------------------------------------------------------------- Cartesian Forces: Max 0.046317298 RMS 0.015040404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509263 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87413 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284211 0.769442 -0.163137 2 1 0 2.085929 1.186300 0.459979 3 1 0 1.390368 1.181018 -1.176213 4 6 0 1.285207 -0.767886 -0.163002 5 1 0 1.392083 -1.179502 -1.175993 6 1 0 2.087403 -1.183576 0.460293 7 6 0 -1.242680 0.670275 -0.304256 8 1 0 -1.912971 1.269045 -0.908072 9 6 0 -0.147175 1.351636 0.445929 10 1 0 -0.172387 2.443925 0.358425 11 1 0 -0.159400 1.100598 1.520690 12 6 0 -1.241785 -0.671807 -0.304290 13 1 0 -1.911271 -1.271437 -0.908146 14 6 0 -0.145422 -1.351784 0.445919 15 1 0 -0.158061 -1.100783 1.520692 16 1 0 -0.169294 -2.444110 0.358420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097632 0.000000 3 H 1.098630 1.777908 0.000000 4 C 1.537328 2.201841 2.199064 0.000000 5 H 2.199067 2.958859 2.360521 1.098636 0.000000 6 H 2.201831 2.369877 2.958938 1.097640 1.777897 7 C 2.532771 3.453980 2.820304 2.911782 3.335203 8 H 3.320619 4.227247 3.315374 3.864267 4.121959 9 C 1.660957 2.239261 2.241538 2.629618 3.377367 10 H 2.279824 2.586875 2.528290 3.565416 4.234528 11 H 2.242533 2.484745 3.111517 2.900508 3.857209 12 C 2.911662 3.887203 3.334883 2.532762 2.820440 13 H 3.864108 4.887724 4.121555 3.320583 3.315469 14 C 2.629525 3.379497 3.377137 1.660849 2.241473 15 H 2.900546 3.375108 3.857142 2.242469 3.111471 16 H 3.565335 4.275070 4.234289 2.279732 2.528152 6 7 8 9 10 6 H 0.000000 7 C 3.887255 0.000000 8 H 4.887818 1.082779 0.000000 9 C 3.379474 1.492368 2.226696 0.000000 10 H 4.275019 2.174973 2.452344 1.096078 0.000000 11 H 3.374910 2.165434 3.000379 1.103758 1.776388 12 C 3.453981 1.342082 2.140549 2.419777 3.360147 13 H 4.227261 2.140547 2.540483 3.438904 4.293231 14 C 2.239198 2.419806 3.438934 2.703421 3.796813 15 H 2.484634 2.764685 3.820300 2.677610 3.730419 16 H 2.586891 3.360162 4.293243 3.796819 4.888035 11 12 13 14 15 11 H 0.000000 12 C 2.764694 0.000000 13 H 3.820321 1.082779 0.000000 14 C 2.677594 1.492379 2.226694 0.000000 15 H 2.201382 2.165419 3.000354 1.103766 0.000000 16 H 3.730406 2.174967 2.452312 1.096085 1.776381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178680 4.4042752 2.6636975 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2067102227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142769057813E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038642322 0.007736256 0.018708075 2 1 -0.000286119 -0.001369862 -0.000377653 3 1 -0.000268764 -0.001497844 0.000641088 4 6 -0.038616198 -0.007769193 0.018694724 5 1 -0.000270272 0.001499450 0.000640076 6 1 -0.000287860 0.001369446 -0.000378040 7 6 0.002802204 -0.001056104 -0.002372554 8 1 -0.001783435 0.000982289 0.003466810 9 6 0.036927899 -0.011210565 -0.017929632 10 1 0.001895697 -0.000603672 -0.001448374 11 1 -0.000634953 0.001085872 -0.000687683 12 6 0.002797331 0.001056189 -0.002371226 13 1 -0.001782890 -0.000984812 0.003466847 14 6 0.036889786 0.011243922 -0.017917563 15 1 -0.000633430 -0.001086589 -0.000687472 16 1 0.001893327 0.000605215 -0.001447423 ------------------------------------------------------------------- Cartesian Forces: Max 0.038642322 RMS 0.012508861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007994 at pt 19 Maximum DWI gradient std dev = 0.001814103 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13541 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267199 0.772479 -0.154758 2 1 0 2.084062 1.178982 0.458602 3 1 0 1.388546 1.172804 -1.172847 4 6 0 1.268206 -0.770937 -0.154629 5 1 0 1.390252 -1.171278 -1.172633 6 1 0 2.085527 -1.176260 0.458913 7 6 0 -1.241244 0.669835 -0.305212 8 1 0 -1.923121 1.274521 -0.888552 9 6 0 -0.131068 1.346942 0.437733 10 1 0 -0.161851 2.440967 0.349871 11 1 0 -0.162366 1.106850 1.516924 12 6 0 -1.240351 -0.671366 -0.305245 13 1 0 -1.921418 -1.276927 -0.888626 14 6 0 -0.129333 -1.347076 0.437729 15 1 0 -0.161018 -1.107038 1.516927 16 1 0 -0.158771 -2.441144 0.349870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099419 0.000000 3 H 1.100677 1.773530 0.000000 4 C 1.543417 2.200877 2.197585 0.000000 5 H 2.197591 2.943812 2.344083 1.100681 0.000000 6 H 2.200872 2.355243 2.943896 1.099425 1.773521 7 C 2.515046 3.449682 2.814527 2.897557 3.326693 8 H 3.311894 4.228649 3.325404 3.860973 4.128085 9 C 1.623639 2.221587 2.221153 2.606583 3.353972 10 H 2.254037 2.578479 2.516076 3.551889 4.216083 11 H 2.224855 2.484288 3.105567 2.892527 3.851520 12 C 2.897437 3.880590 3.326379 2.515046 2.814667 13 H 3.860817 4.887779 4.127690 3.311869 3.325505 14 C 2.606503 3.358649 3.353760 1.623558 2.221106 15 H 2.892563 3.374363 3.851456 2.224803 3.105527 16 H 3.551818 4.259981 4.215860 2.253969 2.515959 6 7 8 9 10 6 H 0.000000 7 C 3.880639 0.000000 8 H 4.887868 1.082076 0.000000 9 C 3.358615 1.497642 2.230635 0.000000 10 H 4.259921 2.175117 2.448747 1.097979 0.000000 11 H 3.374166 2.162207 2.985748 1.106018 1.772536 12 C 3.449684 1.341201 2.143105 2.419937 3.358416 13 H 4.228664 2.143103 2.551449 3.442277 4.295659 14 C 2.221538 2.419966 3.442306 2.694019 3.789202 15 H 2.484180 2.764843 3.816171 2.680965 3.735018 16 H 2.578506 3.358433 4.295671 3.789206 4.882112 11 12 13 14 15 11 H 0.000000 12 C 2.764852 0.000000 13 H 3.816193 1.082076 0.000000 14 C 2.680952 1.497650 2.230629 0.000000 15 H 2.213888 2.162193 2.985725 1.106024 0.000000 16 H 3.735008 2.175110 2.448713 1.097984 1.772530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456977 4.4639859 2.6832929 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5270520373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825473160418E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028970750 0.004360055 0.014639290 2 1 -0.000383497 -0.001128481 -0.000143124 3 1 -0.000326661 -0.001294269 0.000545451 4 6 -0.028950852 -0.004381852 0.014627675 5 1 -0.000328001 0.001295742 0.000544507 6 1 -0.000384782 0.001128202 -0.000143538 7 6 0.002825215 -0.000633458 -0.001531815 8 1 -0.001534941 0.000783818 0.003165264 9 6 0.027150506 -0.007412394 -0.014599290 10 1 0.001633557 -0.000378958 -0.001419943 11 1 -0.000383311 0.001041435 -0.000656026 12 6 0.002819871 0.000633431 -0.001530440 13 1 -0.001534745 -0.000785910 0.003165250 14 6 0.027118765 0.007434312 -0.014588428 15 1 -0.000382117 -0.001041914 -0.000655681 16 1 0.001631741 0.000380242 -0.001419151 ------------------------------------------------------------------- Cartesian Forces: Max 0.028970750 RMS 0.009376522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008677 at pt 19 Maximum DWI gradient std dev = 0.002627119 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39665 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250665 0.774423 -0.146094 2 1 0 2.081133 1.171021 0.458559 3 1 0 1.386123 1.163298 -1.169143 4 6 0 1.251684 -0.772892 -0.145973 5 1 0 1.387819 -1.161761 -1.168937 6 1 0 2.082588 -1.168300 0.458866 7 6 0 -1.239361 0.669474 -0.305917 8 1 0 -1.935353 1.280370 -0.864438 9 6 0 -0.115740 1.343285 0.428817 10 1 0 -0.149761 2.438880 0.338147 11 1 0 -0.164857 1.115498 1.512270 12 6 0 -1.238472 -0.671006 -0.305949 13 1 0 -1.933650 -1.282792 -0.864512 14 6 0 -0.114024 -1.343408 0.428820 15 1 0 -0.163501 -1.115690 1.512275 16 1 0 -0.146693 -2.439048 0.338152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101169 0.000000 3 H 1.102815 1.769890 0.000000 4 C 1.547315 2.198237 2.194033 0.000000 5 H 2.194043 2.927678 2.325059 1.102817 0.000000 6 H 2.198237 2.339322 2.927769 1.101173 1.769884 7 C 2.497356 3.444074 2.807523 2.882933 3.316670 8 H 3.304953 4.230182 3.337478 3.858663 4.135238 9 C 1.587826 2.203817 2.200333 2.584268 3.329979 10 H 2.228475 2.568823 2.501594 3.537499 4.195243 11 H 2.206855 2.481504 3.098032 2.884853 3.845202 12 C 2.882815 3.872636 3.316365 2.497368 2.807666 13 H 3.858512 4.887760 4.134858 3.304942 3.337586 14 C 2.584204 3.337956 3.329790 1.587776 2.200308 15 H 2.884889 3.373092 3.845143 2.206818 3.098002 16 H 3.537442 4.243855 4.195040 2.228432 2.501501 6 7 8 9 10 6 H 0.000000 7 C 3.872681 0.000000 8 H 4.887840 1.081455 0.000000 9 C 3.337906 1.502124 2.233262 0.000000 10 H 4.243785 2.175510 2.444728 1.099867 0.000000 11 H 3.372893 2.158540 2.968262 1.108228 1.769218 12 C 3.444080 1.340481 2.146025 2.420285 3.357312 13 H 4.230202 2.146022 2.563163 3.445835 4.298778 14 C 2.203786 2.420313 3.445863 2.686694 3.783544 15 H 2.481402 2.765883 3.811736 2.687512 3.743492 16 H 2.568865 3.357329 4.298790 3.783546 4.877929 11 12 13 14 15 11 H 0.000000 12 C 2.765893 0.000000 13 H 3.811760 1.081456 0.000000 14 C 2.687502 1.502130 2.233253 0.000000 15 H 2.231188 2.158528 2.968243 1.108232 0.000000 16 H 3.743485 2.175504 2.444697 1.099870 1.769215 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737318 4.5253517 2.7019768 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8580726682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399971210643E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017364575 0.001117882 0.009678289 2 1 -0.000352126 -0.000801063 0.000069711 3 1 -0.000231365 -0.000992102 0.000393100 4 6 -0.017354539 -0.001127998 0.009670395 5 1 -0.000232527 0.000993477 0.000392373 6 1 -0.000352999 0.000801025 0.000069307 7 6 0.002307347 -0.000274946 -0.000579656 8 1 -0.001213541 0.000487125 0.002650182 9 6 0.015870267 -0.002829492 -0.010330019 10 1 0.001221583 -0.000110525 -0.001343935 11 1 -0.000228470 0.001029162 -0.000538188 12 6 0.002301659 0.000274188 -0.000578172 13 1 -0.001213808 -0.000488703 0.002650189 14 6 0.015850055 0.002840044 -0.010322359 15 1 -0.000227493 -0.001029548 -0.000537833 16 1 0.001220532 0.000111475 -0.001343384 ------------------------------------------------------------------- Cartesian Forces: Max 0.017364575 RMS 0.005713832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005018855 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 3.65759 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236301 0.774405 -0.137036 2 1 0 2.077271 1.162450 0.461490 3 1 0 1.384761 1.151830 -1.164912 4 6 0 1.237325 -0.772880 -0.136921 5 1 0 1.386441 -1.150273 -1.164714 6 1 0 2.078715 -1.159728 0.461792 7 6 0 -1.237114 0.669202 -0.305735 8 1 0 -1.952717 1.285946 -0.831534 9 6 0 -0.102657 1.342861 0.418391 10 1 0 -0.135585 2.439428 0.318158 11 1 0 -0.167819 1.131610 1.506295 12 6 0 -1.236233 -0.670736 -0.305765 13 1 0 -1.951020 -1.288391 -0.831607 14 6 0 -0.100957 -1.342976 0.418401 15 1 0 -0.166448 -1.131808 1.506304 16 1 0 -0.132526 -2.439585 0.318169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102743 0.000000 3 H 1.104997 1.767729 0.000000 4 C 1.547286 2.192968 2.187010 0.000000 5 H 2.187019 2.910408 2.302103 1.104997 0.000000 6 H 2.192972 2.322178 2.910505 1.102745 1.767726 7 C 2.481393 3.437597 2.800954 2.868963 3.306263 8 H 3.303610 4.234143 3.356767 3.859744 4.146824 9 C 1.557065 2.187805 2.180769 2.565207 3.307469 10 H 2.204898 2.558896 2.483719 3.522912 4.171502 11 H 2.190819 2.476489 3.089702 2.881263 3.841484 12 C 2.868854 3.863749 3.305977 2.481417 2.801101 13 H 3.859608 4.889361 4.146469 3.303617 3.356886 14 C 2.565166 3.320195 3.307309 1.557046 2.180766 15 H 2.881306 3.374838 3.841438 2.190799 3.089683 16 H 3.522873 4.228286 4.171325 2.204883 2.483653 6 7 8 9 10 6 H 0.000000 7 C 3.863781 0.000000 8 H 4.889424 1.081169 0.000000 9 C 3.320123 1.505047 2.233445 0.000000 10 H 4.228201 2.176306 2.440140 1.101631 0.000000 11 H 3.374630 2.154220 2.945357 1.110139 1.767229 12 C 3.437606 1.339938 2.149043 2.421563 3.357652 13 H 4.234171 2.149040 2.574337 3.449989 4.302836 14 C 2.187793 2.421588 3.450013 2.685838 3.783891 15 H 2.476398 2.770099 3.808120 2.703999 3.763824 16 H 2.558955 3.357668 4.302848 3.783892 4.879015 11 12 13 14 15 11 H 0.000000 12 C 2.770112 0.000000 13 H 3.808148 1.081170 0.000000 14 C 2.703989 1.505050 2.233435 0.000000 15 H 2.263418 2.154210 2.945342 1.110141 0.000000 16 H 3.763817 2.176302 2.440114 1.101633 1.767228 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972948 4.5842460 2.7156119 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1565663533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.165426596956E-02 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005251608 -0.000925006 0.004421106 2 1 -0.000193587 -0.000367988 0.000235367 3 1 0.000046131 -0.000539533 0.000228652 4 6 -0.005252993 0.000925095 0.004418504 5 1 0.000045187 0.000540703 0.000228325 6 1 -0.000194144 0.000368122 0.000235055 7 6 0.000902685 0.000045120 0.000585537 8 1 -0.000730840 0.000036875 0.001784985 9 6 0.004769094 0.001786532 -0.005694247 10 1 0.000623159 0.000132522 -0.001187290 11 1 -0.000158785 0.001035975 -0.000374871 12 6 0.000897571 -0.000047393 0.000587167 13 1 -0.000731618 -0.000037793 0.001785171 14 6 0.004764499 -0.001784858 -0.005691679 15 1 -0.000157814 -0.001036379 -0.000374668 16 1 0.000623063 -0.000131995 -0.001187114 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694247 RMS 0.002187136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006304 at pt 33 Maximum DWI gradient std dev = 0.014495759 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91551 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231542 0.772665 -0.129071 2 1 0 2.073836 1.156865 0.471529 3 1 0 1.392267 1.142331 -1.159407 4 6 0 1.232559 -0.771133 -0.128960 5 1 0 1.393923 -1.140741 -1.159215 6 1 0 2.075267 -1.154139 0.471822 7 6 0 -1.236870 0.669070 -0.301977 8 1 0 -1.975506 1.286209 -0.794974 9 6 0 -0.097137 1.350944 0.406022 10 1 0 -0.124525 2.446441 0.281355 11 1 0 -0.172003 1.165301 1.498683 12 6 0 -1.236001 -0.670611 -0.302003 13 1 0 -1.973832 -1.288685 -0.795037 14 6 0 -0.095437 -1.351059 0.406035 15 1 0 -0.170598 -1.165513 1.498694 16 1 0 -0.121457 -2.446589 0.281365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103534 0.000000 3 H 1.106380 1.767682 0.000000 4 C 1.543798 2.187580 2.179145 0.000000 5 H 2.179148 2.898379 2.283073 1.106379 0.000000 6 H 2.187583 2.311004 2.898478 1.103535 1.767680 7 C 2.476628 3.434680 2.805624 2.863948 3.306258 8 H 3.315466 4.244753 3.390488 3.868838 4.168430 9 C 1.544707 2.180615 2.170809 2.560763 3.298745 10 H 2.192919 2.555771 2.465189 3.516079 4.153167 11 H 2.184877 2.469597 3.084301 2.893405 3.851542 12 C 2.863864 3.859150 3.306009 2.476658 2.805768 13 H 3.868733 4.895765 4.168120 3.315487 3.390617 14 C 2.560745 3.316582 3.298616 1.544703 2.170814 15 H 2.893467 3.389099 3.851518 2.184867 3.084286 16 H 3.516058 4.223784 4.153015 2.192916 2.465134 6 7 8 9 10 6 H 0.000000 7 C 3.859159 0.000000 8 H 4.895797 1.081429 0.000000 9 C 3.316490 1.505061 2.230438 0.000000 10 H 4.223687 2.176381 2.435313 1.102907 0.000000 11 H 3.388874 2.150015 2.920292 1.110845 1.767898 12 C 3.434690 1.339681 2.149194 2.425901 3.360312 13 H 4.244789 2.149191 2.574895 3.454297 4.304616 14 C 2.180610 2.425916 3.454311 2.702004 3.799657 15 H 2.469515 2.782992 3.811764 2.744428 3.811856 16 H 2.555836 3.360322 4.304624 3.799656 4.893031 11 12 13 14 15 11 H 0.000000 12 C 2.783008 0.000000 13 H 3.811795 1.081431 0.000000 14 C 2.744414 1.505062 2.230432 0.000000 15 H 2.330814 2.150004 2.920278 1.110847 0.000000 16 H 3.811845 2.176379 2.435298 1.102908 1.767897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962963 4.6135238 2.7083652 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165150481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 -0.000306 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.587318398431E-03 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132621 -0.000304497 0.001844170 2 1 -0.000075797 -0.000070263 0.000304622 3 1 0.000302469 -0.000149154 0.000178141 4 6 0.000129436 0.000307612 0.001843713 5 1 0.000301885 0.000149973 0.000178046 6 1 -0.000076111 0.000070260 0.000304430 7 6 -0.000620836 0.000145362 0.001530957 8 1 -0.000259556 -0.000240046 0.000835239 9 6 0.000437730 0.003136216 -0.003416556 10 1 0.000154638 0.000055048 -0.000940149 11 1 -0.000069185 0.000932311 -0.000337090 12 6 -0.000623837 -0.000148413 0.001532525 13 1 -0.000260263 0.000239758 0.000835678 14 6 0.000440087 -0.003136681 -0.003416380 15 1 -0.000068128 -0.000932645 -0.000337087 16 1 0.000154846 -0.000054841 -0.000940259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416556 RMS 0.001135397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029666462 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25037 NET REACTION COORDINATE UP TO THIS POINT = 4.16589 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233358 0.772169 -0.122932 2 1 0 2.070822 1.154712 0.486124 3 1 0 1.408048 1.138411 -1.152664 4 6 0 1.234366 -0.770626 -0.122823 5 1 0 1.409684 -1.136786 -1.152477 6 1 0 2.072240 -1.151989 0.486409 7 6 0 -1.239680 0.668948 -0.295373 8 1 0 -1.993060 1.282252 -0.770885 9 6 0 -0.095921 1.361742 0.393579 10 1 0 -0.120159 2.454413 0.240679 11 1 0 -0.174173 1.203666 1.490316 12 6 0 -1.238820 -0.670499 -0.295392 13 1 0 -1.991409 -1.284753 -0.770932 14 6 0 -0.094212 -1.361858 0.393592 15 1 0 -0.172723 -1.203891 1.490328 16 1 0 -0.117075 -2.454558 0.240684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103917 0.000000 3 H 1.106797 1.767813 0.000000 4 C 1.542794 2.185726 2.176043 0.000000 5 H 2.176043 2.893628 2.275198 1.106796 0.000000 6 H 2.185727 2.306702 2.893725 1.103918 1.767812 7 C 2.481191 3.436004 2.822377 2.867586 3.318800 8 H 3.330136 4.255757 3.425490 3.879506 4.192376 9 C 1.543167 2.178578 2.168564 2.565799 3.301481 10 H 2.189559 2.559269 2.451262 3.516781 4.144637 11 H 2.184011 2.459837 3.081076 2.912735 3.869196 12 C 2.867525 3.859520 3.318582 2.481220 2.822515 13 H 3.879427 4.902336 4.192106 3.330164 3.425624 14 C 2.565796 3.321003 3.301370 1.543166 2.168569 15 H 2.912814 3.406601 3.869190 2.184004 3.081060 16 H 3.516767 4.227761 4.144496 2.189556 2.451206 6 7 8 9 10 6 H 0.000000 7 C 3.859509 0.000000 8 H 4.902345 1.081589 0.000000 9 C 3.320901 1.504261 2.227427 0.000000 10 H 4.227663 2.174526 2.430017 1.103583 0.000000 11 H 3.406364 2.147070 2.903025 1.110830 1.768863 12 C 3.436010 1.339448 2.146674 2.431234 3.362120 13 H 4.255793 2.146672 2.567005 3.457295 4.301895 14 C 2.178573 2.431243 3.457303 2.723600 3.819421 15 H 2.459758 2.799045 3.821991 2.791277 3.866209 16 H 2.559329 3.362126 4.301900 3.819420 4.908972 11 12 13 14 15 11 H 0.000000 12 C 2.799057 0.000000 13 H 3.822017 1.081590 0.000000 14 C 2.791256 1.504261 2.227424 0.000000 15 H 2.407558 2.147059 2.903007 1.110832 0.000000 16 H 3.866193 2.174525 2.430008 1.103584 1.768863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809391 4.6165003 2.6887024 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094119439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= -0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.138482203766E-03 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516919 0.000003082 0.001322383 2 1 -0.000087209 -0.000042665 0.000275824 3 1 0.000315824 -0.000064451 0.000180762 4 6 0.000515371 -0.000000984 0.001321864 5 1 0.000315473 0.000065068 0.000180657 6 1 -0.000087373 0.000042549 0.000275654 7 6 -0.000770753 0.000062451 0.001577107 8 1 -0.000217230 -0.000129553 0.000456802 9 6 0.000191332 0.002406960 -0.002749985 10 1 0.000065648 -0.000061784 -0.000736620 11 1 -0.000014213 0.000741450 -0.000326739 12 6 -0.000772323 -0.000064533 0.001578444 13 1 -0.000217577 0.000129310 0.000457163 14 6 0.000193717 -0.002407195 -0.002749801 15 1 -0.000013264 -0.000741653 -0.000326800 16 1 0.000065661 0.000061947 -0.000736718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749985 RMS 0.000917392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025174949 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42652 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236117 0.771978 -0.116899 2 1 0 2.067135 1.152666 0.502746 3 1 0 1.426707 1.135855 -1.144887 4 6 0 1.237118 -0.770426 -0.116793 5 1 0 1.428326 -1.134196 -1.144704 6 1 0 2.068546 -1.149948 0.503020 7 6 0 -1.243499 0.668792 -0.287930 8 1 0 -2.009289 1.278352 -0.749357 9 6 0 -0.094940 1.372008 0.380533 10 1 0 -0.116902 2.460919 0.199083 11 1 0 -0.175230 1.242197 1.480851 12 6 0 -1.242645 -0.670351 -0.287944 13 1 0 -2.007655 -1.280876 -0.749389 14 6 0 -0.093220 -1.372125 0.380547 15 1 0 -0.173731 -1.242431 1.480865 16 1 0 -0.113806 -2.461061 0.199082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104298 0.000000 3 H 1.107019 1.767802 0.000000 4 C 1.542404 2.184271 2.174127 0.000000 5 H 2.174126 2.889965 2.270051 1.107018 0.000000 6 H 2.184270 2.302614 2.890060 1.104299 1.767801 7 C 2.487648 3.437965 2.842978 2.872995 3.335187 8 H 3.345008 4.266239 3.461621 3.890603 4.218280 9 C 1.542462 2.176607 2.167507 2.571330 3.305714 10 H 2.187014 2.563935 2.438192 3.517776 4.137432 11 H 2.183074 2.448042 3.077664 2.932209 3.887438 12 C 2.872948 3.860470 3.334993 2.487676 2.843110 13 H 3.890541 4.908552 4.218039 3.345040 3.461757 14 C 2.571335 3.325152 3.305615 1.542462 2.167511 15 H 2.932296 3.422672 3.887444 2.183070 3.077647 16 H 3.517765 4.231753 4.137298 2.187011 2.438135 6 7 8 9 10 6 H 0.000000 7 C 3.860448 0.000000 8 H 4.908546 1.082087 0.000000 9 C 3.325047 1.503510 2.224894 0.000000 10 H 4.231657 2.172124 2.424692 1.104144 0.000000 11 H 3.422433 2.144430 2.887717 1.110854 1.769637 12 C 3.437968 1.339144 2.144316 2.436251 3.362937 13 H 4.266273 2.144315 2.559229 3.460202 4.298323 14 C 2.176602 2.436256 3.460207 2.744133 3.837410 15 H 2.447966 2.815283 3.833733 2.837645 3.919311 16 H 2.563992 3.362941 4.298325 3.837408 4.921981 11 12 13 14 15 11 H 0.000000 12 C 2.815289 0.000000 13 H 3.833752 1.082087 0.000000 14 C 2.837618 1.503510 2.224892 0.000000 15 H 2.484629 2.144420 2.887696 1.110856 0.000000 16 H 3.919289 2.172122 2.424686 1.104145 1.769637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664584 4.6144425 2.6679372 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856976083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715894508772E-03 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000455558 0.000027923 0.001008903 2 1 -0.000091084 -0.000038249 0.000213851 3 1 0.000256007 -0.000046127 0.000171391 4 6 0.000454786 -0.000026724 0.001008394 5 1 0.000255774 0.000046570 0.000171282 6 1 -0.000091155 0.000038093 0.000213711 7 6 -0.000644766 0.000059445 0.001279419 8 1 -0.000156120 -0.000088373 0.000344562 9 6 0.000135109 0.001725842 -0.002148265 10 1 0.000045259 -0.000124101 -0.000555206 11 1 -0.000000305 0.000566307 -0.000314913 12 6 -0.000645468 -0.000060745 0.001280375 13 1 -0.000156299 0.000088205 0.000344802 14 6 0.000137095 -0.001725896 -0.002148081 15 1 0.000000468 -0.000566411 -0.000314975 16 1 0.000045142 0.000124242 -0.000555250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148265 RMS 0.000705460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033018068 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68781 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239065 0.771783 -0.110838 2 1 0 2.062989 1.150617 0.519975 3 1 0 1.446118 1.133640 -1.136535 4 6 0 1.240062 -0.770225 -0.110735 5 1 0 1.447722 -1.131948 -1.136356 6 1 0 2.064393 -1.147907 0.520237 7 6 0 -1.247568 0.668627 -0.280306 8 1 0 -2.025188 1.274788 -0.727464 9 6 0 -0.093963 1.381605 0.367228 10 1 0 -0.113801 2.465989 0.157448 11 1 0 -0.176027 1.280268 1.470471 12 6 0 -1.246717 -0.670193 -0.280314 13 1 0 -2.023567 -1.277334 -0.727483 14 6 0 -0.092231 -1.381721 0.367243 15 1 0 -0.174476 -1.280508 1.470485 16 1 0 -0.110695 -2.466126 0.157445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104667 0.000000 3 H 1.107188 1.767722 0.000000 4 C 1.542009 2.182805 2.172424 0.000000 5 H 2.172422 2.886535 2.265588 1.107187 0.000000 6 H 2.182804 2.298524 2.886627 1.104668 1.767721 7 C 2.494534 3.439847 2.864490 2.878776 3.352533 8 H 3.359850 4.276062 3.498175 3.901832 4.245076 9 C 1.541880 2.174656 2.166711 2.576519 3.309910 10 H 2.184618 2.569054 2.425467 3.518231 4.130064 11 H 2.182105 2.435866 3.073977 2.951279 3.905239 12 C 2.878738 3.861342 3.352355 2.494561 2.864617 13 H 3.901781 4.914370 4.244859 3.359883 3.498309 14 C 2.576527 3.328819 3.309820 1.541881 2.166715 15 H 2.951369 3.438036 3.905251 2.182101 3.073958 16 H 3.518221 4.235228 4.129935 2.184615 2.425410 6 7 8 9 10 6 H 0.000000 7 C 3.861315 0.000000 8 H 4.914355 1.082624 0.000000 9 C 3.328716 1.502811 2.222474 0.000000 10 H 4.235137 2.169692 2.419800 1.104667 0.000000 11 H 3.437799 2.141850 2.872341 1.110923 1.770264 12 C 3.439847 1.338821 2.142174 2.440908 3.363149 13 H 4.276094 2.142173 2.552122 3.462906 4.294505 14 C 2.174651 2.440912 3.462910 2.763327 3.853485 15 H 2.435794 2.831241 3.845211 2.882795 3.970389 16 H 2.569110 3.363151 4.294506 3.853482 4.932115 11 12 13 14 15 11 H 0.000000 12 C 2.831241 0.000000 13 H 3.845222 1.082624 0.000000 14 C 2.882763 1.502811 2.222471 0.000000 15 H 2.560777 2.141841 2.872318 1.110924 0.000000 16 H 3.970362 2.169690 2.419794 1.104667 1.770263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537056 4.6108817 2.6477654 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651157153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115142875720E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330644 0.000039338 0.000744089 2 1 -0.000084726 -0.000031179 0.000149622 3 1 0.000185294 -0.000036242 0.000150505 4 6 0.000330275 -0.000038672 0.000743678 5 1 0.000185135 0.000036539 0.000150405 6 1 -0.000084747 0.000031023 0.000149523 7 6 -0.000468332 0.000067806 0.000958219 8 1 -0.000090701 -0.000069932 0.000268413 9 6 0.000090629 0.001208818 -0.001582152 10 1 0.000031540 -0.000160723 -0.000394939 11 1 0.000005155 0.000417964 -0.000293859 12 6 -0.000468576 -0.000068620 0.000958782 13 1 -0.000090798 0.000069845 0.000268556 14 6 0.000092120 -0.001208789 -0.001581997 15 1 0.000005738 -0.000417998 -0.000293902 16 1 0.000031350 0.000160822 -0.000394944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582152 RMS 0.000516290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045039607 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94913 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241971 0.771587 -0.104737 2 1 0 2.058453 1.148618 0.537344 3 1 0 1.465612 1.131545 -1.127786 4 6 0 1.242965 -0.770025 -0.104637 5 1 0 1.467203 -1.129822 -1.127612 6 1 0 2.059853 -1.145918 0.537595 7 6 0 -1.251601 0.668460 -0.272588 8 1 0 -2.040636 1.271438 -0.705084 9 6 0 -0.092992 1.390780 0.353781 10 1 0 -0.110797 2.469860 0.115710 11 1 0 -0.176729 1.318307 1.459270 12 6 0 -1.250754 -0.670032 -0.272592 13 1 0 -2.039024 -1.274005 -0.705094 14 6 0 -0.091248 -1.390895 0.353797 15 1 0 -0.175125 -1.318550 1.459285 16 1 0 -0.107684 -2.469993 0.115705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105018 0.000000 3 H 1.107346 1.767601 0.000000 4 C 1.541612 2.181365 2.170800 0.000000 5 H 2.170797 2.883217 2.261367 1.107345 0.000000 6 H 2.181364 2.294536 2.883306 1.105018 1.767600 7 C 2.501342 3.441367 2.886011 2.884494 3.369982 8 H 3.374282 4.285003 3.534406 3.912818 4.271945 9 C 1.541351 2.172799 2.165985 2.581473 3.313935 10 H 2.182362 2.574704 2.412972 3.518249 4.122334 11 H 2.181221 2.423794 3.070020 2.970264 3.922729 12 C 2.884461 3.861908 3.369818 2.501367 2.886132 13 H 3.912774 4.919561 4.271746 3.374314 3.534536 14 C 2.581483 3.332271 3.313850 1.541352 2.165988 15 H 2.970353 3.453371 3.922744 2.181219 3.070000 16 H 3.518239 4.238428 4.122208 2.182360 2.412917 6 7 8 9 10 6 H 0.000000 7 C 3.861877 0.000000 8 H 4.919540 1.083149 0.000000 9 C 3.332171 1.502152 2.220080 0.000000 10 H 4.238344 2.167315 2.415409 1.105174 0.000000 11 H 3.453142 2.139389 2.856708 1.111022 1.770756 12 C 3.441364 1.338491 2.140156 2.445342 3.362915 13 H 4.285030 2.140155 2.545443 3.465449 4.290490 14 C 2.172794 2.445346 3.465452 2.781675 3.868139 15 H 2.423725 2.847173 3.856509 2.927346 4.020123 16 H 2.574759 3.362916 4.290490 3.868134 4.939854 11 12 13 14 15 11 H 0.000000 12 C 2.847168 0.000000 13 H 3.856514 1.083150 0.000000 14 C 2.927311 1.502152 2.220078 0.000000 15 H 2.636858 2.139381 2.856684 1.111023 0.000000 16 H 4.020093 2.167312 2.415404 1.105174 1.770756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416754 4.6071106 2.6283849 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490176720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146063507097E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199852 0.000050665 0.000507490 2 1 -0.000074940 -0.000024416 0.000090675 3 1 0.000118038 -0.000028652 0.000126633 4 6 0.000199696 -0.000050308 0.000507214 5 1 0.000117935 0.000028831 0.000126549 6 1 -0.000074937 0.000024279 0.000090621 7 6 -0.000290253 0.000077099 0.000665871 8 1 -0.000031635 -0.000056944 0.000196945 9 6 0.000049349 0.000807914 -0.001061920 10 1 0.000019887 -0.000186912 -0.000253042 11 1 0.000009285 0.000290388 -0.000272677 12 6 -0.000290286 -0.000077576 0.000666161 13 1 -0.000031694 0.000056924 0.000197020 14 6 0.000050360 -0.000807872 -0.001061813 15 1 0.000009690 -0.000290386 -0.000272696 16 1 0.000019653 0.000186965 -0.000253032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061920 RMS 0.000351354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066044078 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21047 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244704 0.771404 -0.098607 2 1 0 2.053537 1.146663 0.554663 3 1 0 1.484892 1.129500 -1.118726 4 6 0 1.245696 -0.769837 -0.098511 5 1 0 1.486472 -1.127747 -1.118556 6 1 0 2.054933 -1.143972 0.554904 7 6 0 -1.255447 0.668292 -0.264781 8 1 0 -2.055427 1.268218 -0.682450 9 6 0 -0.092039 1.399706 0.340258 10 1 0 -0.107903 2.472662 0.073767 11 1 0 -0.177352 1.356646 1.447275 12 6 0 -1.254601 -0.669870 -0.264782 13 1 0 -2.053821 -1.270805 -0.682454 14 6 0 -0.090284 -1.399820 0.340275 15 1 0 -0.175696 -1.356891 1.447290 16 1 0 -0.104785 -2.472791 0.073764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105347 0.000000 3 H 1.107504 1.767451 0.000000 4 C 1.541241 2.179958 2.169224 0.000000 5 H 2.169222 2.879960 2.257248 1.107504 0.000000 6 H 2.179957 2.290636 2.880045 1.105348 1.767450 7 C 2.507788 3.442340 2.907128 2.889910 3.387154 8 H 3.388002 4.292879 3.569795 3.923272 4.298359 9 C 1.540860 2.171059 2.165262 2.586305 3.317809 10 H 2.180261 2.580960 2.400650 3.517913 4.114197 11 H 2.180481 2.411993 3.065780 2.989389 3.940051 12 C 2.889880 3.862002 3.387000 2.507812 2.907243 13 H 3.923234 4.923922 4.298173 3.388034 3.569920 14 C 2.586314 3.335642 3.317729 1.540861 2.165265 15 H 2.989477 3.469013 3.940067 2.180479 3.065759 16 H 3.517901 4.241470 4.114074 2.180259 2.400597 6 7 8 9 10 6 H 0.000000 7 C 3.861969 0.000000 8 H 4.923897 1.083663 0.000000 9 C 3.335546 1.501518 2.217681 0.000000 10 H 4.241391 2.165000 2.411514 1.105669 0.000000 11 H 3.468791 2.137114 2.840900 1.111134 1.771112 12 C 3.442336 1.338162 2.138213 2.449647 3.362297 13 H 4.292902 2.138212 2.539024 3.467875 4.286259 14 C 2.171055 2.449651 3.467879 2.799527 3.881682 15 H 2.411928 2.863288 3.867865 2.971758 4.068985 16 H 2.581015 3.362297 4.286258 3.881677 4.945454 11 12 13 14 15 11 H 0.000000 12 C 2.863280 0.000000 13 H 3.867865 1.083663 0.000000 14 C 2.971722 1.501518 2.217679 0.000000 15 H 2.713537 2.137107 2.840876 1.111135 0.000000 16 H 4.068954 2.164997 2.411509 1.105669 1.771112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296507 4.6038751 2.6098544 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375722602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165864656941E-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=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086596 0.000060673 0.000298327 2 1 -0.000063702 -0.000018498 0.000039100 3 1 0.000058712 -0.000022253 0.000102862 4 6 0.000086572 -0.000060508 0.000298201 5 1 0.000058652 0.000022337 0.000102799 6 1 -0.000063690 0.000018389 0.000039082 7 6 -0.000134995 0.000085539 0.000405575 8 1 0.000016804 -0.000045885 0.000130920 9 6 0.000013431 0.000482365 -0.000596991 10 1 0.000010053 -0.000206428 -0.000126831 11 1 0.000012840 0.000177170 -0.000252961 12 6 -0.000134931 -0.000085766 0.000405685 13 1 0.000016762 0.000045923 0.000130956 14 6 0.000014021 -0.000482354 -0.000596937 15 1 0.000013085 -0.000177152 -0.000252964 16 1 0.000009790 0.000206448 -0.000126824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596991 RMS 0.000211518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109221631 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.47181 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247223 0.771238 -0.092454 2 1 0 2.048242 1.144745 0.571878 3 1 0 1.503865 1.127487 -1.109383 4 6 0 1.248213 -0.769668 -0.092359 5 1 0 1.505437 -1.125708 -1.109214 6 1 0 2.049633 -1.142063 0.572113 7 6 0 -1.259057 0.668127 -0.256885 8 1 0 -2.069500 1.265097 -0.659663 9 6 0 -0.091110 1.408438 0.326681 10 1 0 -0.105130 2.474415 0.031614 11 1 0 -0.177889 1.395356 1.434456 12 6 0 -1.258211 -0.669710 -0.256885 13 1 0 -2.067900 -1.267703 -0.659663 14 6 0 -0.089343 -1.408550 0.326699 15 1 0 -0.176182 -1.395602 1.434472 16 1 0 -0.102010 -2.474539 0.031610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107666 1.767281 0.000000 4 C 1.540906 2.178585 2.167693 0.000000 5 H 2.167690 2.876745 2.253196 1.107666 0.000000 6 H 2.178584 2.286808 2.876830 1.105656 1.767280 7 C 2.513784 3.442708 2.927712 2.894949 3.403930 8 H 3.400923 4.299648 3.604181 3.933106 4.324144 9 C 1.540400 2.169442 2.164523 2.591047 3.321544 10 H 2.178317 2.587840 2.388504 3.517240 4.105643 11 H 2.179890 2.400521 3.061236 3.008697 3.957222 12 C 2.894921 3.861570 3.403782 2.513807 2.927824 13 H 3.933071 4.927395 4.323967 3.400953 3.604303 14 C 2.591057 3.338966 3.321465 1.540402 2.164526 15 H 3.008784 3.485039 3.957239 2.179888 3.061213 16 H 3.517227 4.244371 4.105520 2.178315 2.388454 6 7 8 9 10 6 H 0.000000 7 C 3.861536 0.000000 8 H 4.927368 1.084168 0.000000 9 C 3.338873 1.500903 2.215276 0.000000 10 H 4.244297 2.162742 2.408124 1.106150 0.000000 11 H 3.484822 2.135046 2.824977 1.111246 1.771335 12 C 3.442701 1.337838 2.136328 2.453848 3.361301 13 H 4.299668 2.136328 2.532801 3.470202 4.281796 14 C 2.169438 2.453853 3.470205 2.816989 3.894194 15 H 2.400459 2.879633 3.879352 3.016136 4.117049 16 H 2.587896 3.361300 4.281794 3.894187 4.948955 11 12 13 14 15 11 H 0.000000 12 C 2.879623 0.000000 13 H 3.879350 1.084169 0.000000 14 C 3.016099 1.500903 2.215274 0.000000 15 H 2.790958 2.135039 2.824952 1.111247 0.000000 16 H 4.117016 2.162739 2.408119 1.106151 1.771335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174227 4.6014109 2.5921807 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308454556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Labs\Year 3\Computational\Exercises\1\TS_IRC_PM6.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175967182992E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001552 0.000068630 0.000115684 2 1 -0.000052038 -0.000013452 -0.000005047 3 1 0.000008349 -0.000016725 0.000080584 4 6 -0.000001486 -0.000068612 0.000115701 5 1 0.000008324 0.000016733 0.000080563 6 1 -0.000052039 0.000013379 -0.000005041 7 6 -0.000011183 0.000093001 0.000175514 8 1 0.000055166 -0.000036395 0.000072203 9 6 -0.000016598 0.000211296 -0.000190026 10 1 0.000001937 -0.000219748 -0.000015055 11 1 0.000015827 0.000075222 -0.000233869 12 6 -0.000011077 -0.000093033 0.000175536 13 1 0.000055133 0.000036477 0.000072214 14 6 -0.000016352 -0.000211333 -0.000190028 15 1 0.000015933 -0.000075201 -0.000233882 16 1 0.000001656 0.000219761 -0.000015053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233882 RMS 0.000105511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228164950 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73317 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73317 2 -0.11452 -5.47181 3 -0.11432 -5.21047 4 -0.11401 -4.94913 5 -0.11358 -4.68781 6 -0.11300 -4.42652 7 -0.11226 -4.16589 8 -0.11120 -3.91551 9 -0.10886 -3.65759 10 -0.10460 -3.39665 11 -0.09858 -3.13541 12 -0.09109 -2.87413 13 -0.08243 -2.61283 14 -0.07290 -2.35153 15 -0.06274 -2.09024 16 -0.05221 -1.82895 17 -0.04158 -1.56767 18 -0.03114 -1.30640 19 -0.02126 -1.04513 20 -0.01249 -0.78385 21 -0.00557 -0.52257 22 -0.00131 -0.26130 23 0.00000 0.00000 24 -0.00099 0.26116 25 -0.00332 0.52233 26 -0.00628 0.78352 27 -0.00946 1.04473 28 -0.01264 1.30597 29 -0.01570 1.56724 30 -0.01858 1.82853 31 -0.02125 2.08984 32 -0.02369 2.35115 33 -0.02590 2.61247 34 -0.02788 2.87379 35 -0.02966 3.13511 36 -0.03123 3.39643 37 -0.03261 3.65775 38 -0.03382 3.91906 39 -0.03487 4.18037 40 -0.03578 4.44167 41 -0.03657 4.70298 42 -0.03725 4.96428 43 -0.03782 5.22558 44 -0.03832 5.48689 45 -0.03874 5.74819 46 -0.03910 6.00950 47 -0.03941 6.27080 48 -0.03967 6.53209 49 -0.03989 6.79338 50 -0.04008 7.05464 51 -0.04024 7.31589 52 -0.04037 7.57710 53 -0.04049 7.83827 54 -0.04060 8.09941 55 -0.04069 8.36052 56 -0.04078 8.62165 57 -0.04086 8.88281 58 -0.04094 9.14403 59 -0.04102 9.40527 60 -0.04109 9.66649 61 -0.04116 9.92765 62 -0.04123 10.18873 63 -0.04129 10.44974 64 -0.04135 10.71075 65 -0.04140 10.97180 66 -0.04144 11.23291 67 -0.04148 11.49407 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247223 0.771238 -0.092454 2 1 0 2.048242 1.144745 0.571878 3 1 0 1.503865 1.127487 -1.109383 4 6 0 1.248213 -0.769668 -0.092359 5 1 0 1.505437 -1.125708 -1.109214 6 1 0 2.049633 -1.142063 0.572113 7 6 0 -1.259057 0.668127 -0.256885 8 1 0 -2.069500 1.265097 -0.659663 9 6 0 -0.091110 1.408438 0.326681 10 1 0 -0.105130 2.474415 0.031614 11 1 0 -0.177889 1.395356 1.434456 12 6 0 -1.258211 -0.669710 -0.256885 13 1 0 -2.067900 -1.267703 -0.659663 14 6 0 -0.089343 -1.408550 0.326699 15 1 0 -0.176182 -1.395602 1.434472 16 1 0 -0.102010 -2.474539 0.031610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107666 1.767281 0.000000 4 C 1.540906 2.178585 2.167693 0.000000 5 H 2.167690 2.876745 2.253196 1.107666 0.000000 6 H 2.178584 2.286808 2.876830 1.105656 1.767280 7 C 2.513784 3.442708 2.927712 2.894949 3.403930 8 H 3.400923 4.299648 3.604181 3.933106 4.324144 9 C 1.540400 2.169442 2.164523 2.591047 3.321544 10 H 2.178317 2.587840 2.388504 3.517240 4.105643 11 H 2.179890 2.400521 3.061236 3.008697 3.957222 12 C 2.894921 3.861570 3.403782 2.513807 2.927824 13 H 3.933071 4.927395 4.323967 3.400953 3.604303 14 C 2.591057 3.338966 3.321465 1.540402 2.164526 15 H 3.008784 3.485039 3.957239 2.179888 3.061213 16 H 3.517227 4.244371 4.105520 2.178315 2.388454 6 7 8 9 10 6 H 0.000000 7 C 3.861536 0.000000 8 H 4.927368 1.084168 0.000000 9 C 3.338873 1.500903 2.215276 0.000000 10 H 4.244297 2.162742 2.408124 1.106150 0.000000 11 H 3.484822 2.135046 2.824977 1.111246 1.771335 12 C 3.442701 1.337838 2.136328 2.453848 3.361301 13 H 4.299668 2.136328 2.532801 3.470202 4.281796 14 C 2.169438 2.453853 3.470205 2.816989 3.894194 15 H 2.400459 2.879633 3.879352 3.016136 4.117049 16 H 2.587896 3.361300 4.281794 3.894187 4.948955 11 12 13 14 15 11 H 0.000000 12 C 2.879623 0.000000 13 H 3.879350 1.084169 0.000000 14 C 3.016099 1.500903 2.215274 0.000000 15 H 2.790958 2.135039 2.824952 1.111247 0.000000 16 H 4.117016 2.162739 2.408119 1.106151 1.771335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174227 4.6014109 2.5921807 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243537 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877755 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871628 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243538 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871629 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877754 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156310 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.254887 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859087 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156308 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865392 0.000000 0.000000 0.000000 14 C 0.000000 4.254887 0.000000 0.000000 15 H 0.000000 0.000000 0.859088 0.000000 16 H 0.000000 0.000000 0.000000 0.871403 Mulliken charges: 1 1 C -0.243537 2 H 0.122245 3 H 0.128372 4 C -0.243538 5 H 0.128371 6 H 0.122246 7 C -0.156310 8 H 0.134608 9 C -0.254887 10 H 0.128597 11 H 0.140913 12 C -0.156308 13 H 0.134608 14 C -0.254887 15 H 0.140912 16 H 0.128597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007080 4 C 0.007078 7 C -0.021702 9 C 0.014622 12 C -0.021700 14 C 0.014621 APT charges: 1 1 C -0.243537 2 H 0.122245 3 H 0.128372 4 C -0.243538 5 H 0.128371 6 H 0.122246 7 C -0.156310 8 H 0.134608 9 C -0.254887 10 H 0.128597 11 H 0.140913 12 C -0.156308 13 H 0.134608 14 C -0.254887 15 H 0.140912 16 H 0.128597 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007080 4 C 0.007078 7 C -0.021702 9 C 0.014622 12 C -0.021700 14 C 0.014621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= 0.0003 Z= 0.2494 Tot= 0.5167 N-N= 1.465308454556D+02 E-N=-2.511307841619D+02 KE=-2.116453026254D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 -0.010 41.015 2.546 0.002 21.043 This type of calculation cannot be archived. CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 5 minutes 47.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 15:58:21 2017.