Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12940. 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 01-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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 0.38079 -1.40997 0.50976 H 0.06438 -1.04004 1.48004 H 0.26821 -2.48052 0.40116 C 1.2609 -0.70455 -0.28495 H 1.84779 -1.22144 -1.04375 C 1.25959 0.70652 -0.28516 H 1.8452 1.22425 -1.04437 C 0.37847 1.4106 0.50966 H 0.06332 1.04041 1.48026 H 0.26393 2.48091 0.40073 C -1.45585 -0.69205 -0.25425 H -1.98277 -1.24889 0.51042 H -1.29148 -1.24386 -1.1719 C -1.45715 0.68972 -0.25383 H -1.294 1.24242 -1.17117 H -1.98504 1.24506 0.51126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380785 -1.409967 0.509756 2 1 0 0.064384 -1.040040 1.480042 3 1 0 0.268209 -2.480518 0.401159 4 6 0 1.260904 -0.704551 -0.284949 5 1 0 1.847790 -1.221436 -1.043749 6 6 0 1.259590 0.706523 -0.285162 7 1 0 1.845202 1.224247 -1.044374 8 6 0 0.378467 1.410599 0.509661 9 1 0 0.063316 1.040411 1.480264 10 1 0 0.263934 2.480913 0.400732 11 6 0 -1.455850 -0.692047 -0.254252 12 1 0 -1.982766 -1.248893 0.510415 13 1 0 -1.291478 -1.243864 -1.171898 14 6 0 -1.457154 0.689724 -0.253834 15 1 0 -1.293995 1.242424 -1.171171 16 1 0 -1.985041 1.245062 0.511264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085546 0.000000 3 H 1.081918 1.811218 0.000000 4 C 1.379774 2.158566 2.147148 0.000000 5 H 2.145000 3.095636 2.483571 1.089671 0.000000 6 C 2.425639 2.755893 3.407507 1.411075 2.153708 7 H 3.391006 3.830272 4.278055 2.153693 2.445684 8 C 2.820567 2.654415 3.894191 2.425687 3.391106 9 H 2.654623 2.080451 3.688277 2.755918 3.830266 10 H 3.894161 3.688067 4.961433 3.407534 4.278144 11 C 2.114792 2.332378 2.569158 2.716956 3.437673 12 H 2.369033 2.274779 2.568214 3.383830 4.133925 13 H 2.377396 2.985413 2.537015 2.755393 3.141963 14 C 2.893059 2.883312 3.668287 3.054965 3.898609 15 H 3.558874 3.752834 4.332782 3.332208 3.994703 16 H 3.556166 3.218752 4.355365 3.869251 4.815835 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379799 2.145009 0.000000 9 H 2.158537 3.095595 1.085555 0.000000 10 H 2.147147 2.483536 1.081922 1.811266 0.000000 11 C 3.054598 3.897874 2.892992 2.884063 3.668015 12 H 3.869040 4.815302 3.556448 3.219933 4.355588 13 H 3.331405 3.993319 3.558445 3.753311 4.332024 14 C 2.716977 3.437473 2.114732 2.332789 2.568844 15 H 2.755540 3.141809 2.377101 2.985500 2.536115 16 H 3.384073 4.134151 2.369298 2.275216 2.568547 11 12 13 14 15 11 C 0.000000 12 H 1.082790 0.000000 13 H 1.083326 1.818813 0.000000 14 C 1.381772 2.149088 2.146870 0.000000 15 H 2.146885 3.083634 2.486289 1.083331 0.000000 16 H 2.149058 2.493956 3.083637 1.082793 1.818829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991263 3.8661363 2.4555940 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0468307013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860207853 A.U. after 15 cycles NFock= 14 Conv=0.83D-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=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-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 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268482 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850785 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865336 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153871 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153930 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268426 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850799 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280317 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856138 0.000000 0.000000 0.000000 14 C 0.000000 4.280356 0.000000 0.000000 15 H 0.000000 0.000000 0.856133 0.000000 16 H 0.000000 0.000000 0.000000 0.862549 Mulliken charges: 1 1 C -0.268482 2 H 0.149215 3 H 0.134664 4 C -0.153871 5 H 0.137502 6 C -0.153930 7 H 0.137506 8 C -0.268426 9 H 0.149201 10 H 0.134660 11 C -0.280317 12 H 0.137454 13 H 0.143862 14 C -0.280356 15 H 0.143867 16 H 0.137451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015397 4 C -0.016369 6 C -0.016424 8 C 0.015435 11 C 0.000999 14 C 0.000962 APT charges: 1 1 C -0.268482 2 H 0.149215 3 H 0.134664 4 C -0.153871 5 H 0.137502 6 C -0.153930 7 H 0.137506 8 C -0.268426 9 H 0.149201 10 H 0.134660 11 C -0.280317 12 H 0.137454 13 H 0.143862 14 C -0.280356 15 H 0.143867 16 H 0.137451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015397 4 C -0.016369 6 C -0.016424 8 C 0.015435 11 C 0.000999 14 C 0.000962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0004 Z= 0.1479 Tot= 0.5516 N-N= 1.440468307013D+02 E-N=-2.461435935437D+02 KE=-2.102705073166D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.476 -0.009 60.153 -7.646 -0.006 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027705 0.000013311 -0.000005850 2 1 0.000018122 -0.000001583 0.000014643 3 1 -0.000004191 0.000002378 -0.000006977 4 6 -0.000019567 -0.000048756 0.000015331 5 1 -0.000002654 -0.000000712 -0.000002118 6 6 -0.000023351 0.000061830 0.000026516 7 1 0.000002959 0.000001403 0.000002554 8 6 0.000038959 -0.000019875 -0.000020663 9 1 0.000001334 0.000000619 0.000000586 10 1 -0.000002070 -0.000002430 -0.000000171 11 6 -0.000010720 0.000034943 -0.000008123 12 1 -0.000011888 0.000000383 -0.000005542 13 1 -0.000005193 -0.000003152 0.000000465 14 6 0.000004384 -0.000040743 -0.000005759 15 1 -0.000009633 0.000000239 0.000000111 16 1 -0.000004195 0.000002144 -0.000005001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061830 RMS 0.000017974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336919 -1.405139 0.509484 2 1 0 0.051131 -1.043940 1.493311 3 1 0 0.236414 -2.477350 0.401960 4 6 0 1.235947 -0.698727 -0.282941 5 1 0 1.826433 -1.224101 -1.032818 6 6 0 1.234645 0.700662 -0.283152 7 1 0 1.823862 1.226885 -1.033431 8 6 0 0.334604 1.405702 0.509392 9 1 0 0.050049 1.044298 1.493512 10 1 0 0.232158 2.477701 0.401541 11 6 0 -1.466254 -0.699356 -0.243502 12 1 0 -2.019602 -1.246250 0.510315 13 1 0 -1.328088 -1.241235 -1.171890 14 6 0 -1.467567 0.697017 -0.243085 15 1 0 -1.330613 1.239731 -1.171171 16 1 0 -2.021855 1.242366 0.511167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086303 0.000000 3 H 1.082266 1.811089 0.000000 4 C 1.391117 2.162875 2.152128 0.000000 5 H 2.151772 3.092811 2.481407 1.089499 0.000000 6 C 2.422516 2.756839 3.400824 1.399389 2.148702 7 H 3.393986 3.831924 4.278048 2.148688 2.450987 8 C 2.810842 2.655033 3.885779 2.422567 3.394087 9 H 2.655249 2.088238 3.691643 2.756860 3.831908 10 H 3.885753 3.691434 4.955053 3.400853 4.278134 11 C 2.077631 2.331891 2.544989 2.702489 3.426393 12 H 2.361871 2.301118 2.572345 3.395237 4.144121 13 H 2.371946 3.007401 2.540206 2.767457 3.157632 14 C 2.870817 2.890060 3.660088 3.042807 3.894202 15 H 3.549733 3.771450 4.329782 3.336735 4.007063 16 H 3.545856 3.238683 4.352929 3.874496 4.824590 6 7 8 9 10 6 C 0.000000 7 H 1.089498 0.000000 8 C 1.391144 2.151782 0.000000 9 H 2.162843 3.092764 1.086313 0.000000 10 H 2.152128 2.481372 1.082270 1.811135 0.000000 11 C 3.042446 3.893489 2.870751 2.890800 3.659833 12 H 3.874297 4.824082 3.546144 3.239868 4.353167 13 H 3.335928 4.005693 3.549300 3.771908 4.329034 14 C 2.702511 3.426210 2.077565 2.332281 2.544689 15 H 2.767621 3.157508 2.371664 3.007485 2.539340 16 H 3.395464 4.144341 2.362114 2.301526 2.572673 11 12 13 14 15 11 C 0.000000 12 H 1.083295 0.000000 13 H 1.083802 1.818799 0.000000 14 C 1.396374 2.156071 2.153823 0.000000 15 H 2.153840 3.079319 2.480968 1.083807 0.000000 16 H 2.156038 2.488617 3.079329 1.083299 1.818814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149277 3.9045962 2.4736128 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1643053019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= -0.050544 -0.000038 0.008203 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111554208171 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-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 -0.015785008 0.003669151 -0.003222016 2 1 0.001168185 -0.000423907 0.000493882 3 1 -0.000261975 0.000206747 -0.000180683 4 6 0.002110927 0.005647697 -0.002595283 5 1 0.000438152 -0.000181378 0.000565236 6 6 0.002118127 -0.005630888 -0.002582795 7 1 0.000444837 0.000183186 0.000570756 8 6 -0.015770761 -0.003701516 -0.003234021 9 1 0.001150085 0.000425144 0.000478412 10 1 -0.000258553 -0.000206915 -0.000173347 11 6 0.013992648 -0.008111840 0.005649627 12 1 -0.000811179 0.000323472 -0.000488374 13 1 -0.000862692 0.000316511 -0.000222356 14 6 0.013996554 0.008127820 0.005651653 15 1 -0.000867600 -0.000321527 -0.000223185 16 1 -0.000801747 -0.000321758 -0.000487505 ------------------------------------------------------------------- Cartesian Forces: Max 0.015785008 RMS 0.005057896 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 = 0.000020142 at pt 45 Maximum DWI gradient std dev = 0.028410810 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319641 -1.401127 0.505692 2 1 0 0.066125 -1.049036 1.502019 3 1 0 0.233426 -2.475075 0.399719 4 6 0 1.238208 -0.692573 -0.285739 5 1 0 1.832763 -1.226875 -1.025521 6 6 0 1.236926 0.694522 -0.285938 7 1 0 1.830289 1.229691 -1.026053 8 6 0 0.317334 1.401661 0.505587 9 1 0 0.064832 1.049376 1.502099 10 1 0 0.229230 2.475437 0.399380 11 6 0 -1.450825 -0.708000 -0.237236 12 1 0 -2.031597 -1.242910 0.504854 13 1 0 -1.339532 -1.237956 -1.176331 14 6 0 -1.452134 0.705677 -0.236822 15 1 0 -1.342103 1.236399 -1.175640 16 1 0 -2.033751 1.239037 0.505723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086695 0.000000 3 H 1.082603 1.810150 0.000000 4 C 1.404342 2.167239 2.157951 0.000000 5 H 2.159749 3.088867 2.479353 1.089153 0.000000 6 C 2.420710 2.758181 3.394626 1.387096 2.143309 7 H 3.398456 3.833539 4.278795 2.143297 2.456567 8 C 2.802789 2.657423 3.879089 2.420748 3.398532 9 H 2.657577 2.098412 3.696677 2.758181 3.833505 10 H 3.879075 3.696529 4.950514 3.394659 4.278876 11 C 2.041303 2.332906 2.522889 2.689515 3.416515 12 H 2.356555 2.330743 2.580622 3.408743 4.156391 13 H 2.368266 3.030697 2.547271 2.781248 3.175897 14 C 2.851164 2.899603 3.655609 3.032398 3.891960 15 H 3.541866 3.791593 4.328867 3.342284 4.021198 16 H 3.536795 3.261497 4.352695 3.881139 4.834807 6 7 8 9 10 6 C 0.000000 7 H 1.089153 0.000000 8 C 1.404353 2.159752 0.000000 9 H 2.167210 3.088835 1.086691 0.000000 10 H 2.157955 2.479341 1.082607 1.810156 0.000000 11 C 3.032070 3.891348 2.851112 2.900150 3.655425 12 H 3.881010 4.834417 3.537122 3.262527 4.352995 13 H 3.341469 4.019904 3.541417 3.791848 4.328183 14 C 2.689532 3.416398 2.041221 2.333059 2.522655 15 H 2.781474 3.175924 2.368030 3.030632 2.546565 16 H 3.408893 4.156588 2.356702 2.330834 2.580905 11 12 13 14 15 11 C 0.000000 12 H 1.083569 0.000000 13 H 1.084039 1.818066 0.000000 14 C 1.413677 2.163990 2.161728 0.000000 15 H 2.161737 3.073505 2.474357 1.084044 0.000000 16 H 2.163965 2.481949 3.073556 1.083570 1.818066 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259471 3.9383322 2.4886569 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2405205741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= -0.000207 0.000000 0.000163 Rot= 1.000000 -0.000001 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) = 0.107301763795 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-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 -0.032889015 0.007829866 -0.007416168 2 1 0.002361025 -0.000870617 0.001120241 3 1 -0.000495971 0.000407380 -0.000363539 4 6 0.004017869 0.010449707 -0.005166615 5 1 0.001038222 -0.000450938 0.001249970 6 6 0.004046392 -0.010436795 -0.005156560 7 1 0.001043719 0.000454070 0.001255128 8 6 -0.032881697 -0.007882230 -0.007420941 9 1 0.002350924 0.000871696 0.001117092 10 1 -0.000491306 -0.000407212 -0.000359757 11 6 0.029478541 -0.016231122 0.012077569 12 1 -0.001763273 0.000645884 -0.000962347 13 1 -0.001759783 0.000633864 -0.000540764 14 6 0.029463980 0.016272544 0.012069614 15 1 -0.001762307 -0.000639640 -0.000542289 16 1 -0.001757321 -0.000646458 -0.000960632 ------------------------------------------------------------------- Cartesian Forces: Max 0.032889015 RMS 0.010503591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013454 at pt 17 Maximum DWI gradient std dev = 0.010488170 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.52253 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302265 -1.397044 0.501665 2 1 0 0.080667 -1.054352 1.509572 3 1 0 0.230366 -2.472728 0.397467 4 6 0 1.240302 -0.687213 -0.288467 5 1 0 1.839680 -1.229929 -1.017511 6 6 0 1.239035 0.689169 -0.288661 7 1 0 1.837235 1.232764 -1.018017 8 6 0 0.299961 1.397550 0.501560 9 1 0 0.079325 1.054705 1.509627 10 1 0 0.226196 2.473090 0.397149 11 6 0 -1.435221 -0.716508 -0.230804 12 1 0 -2.043020 -1.239035 0.499190 13 1 0 -1.350406 -1.234123 -1.180132 14 6 0 -1.436539 0.714208 -0.230395 15 1 0 -1.352993 1.232533 -1.179452 16 1 0 -2.045138 1.235155 0.500067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087391 0.000000 3 H 1.083107 1.808584 0.000000 4 C 1.417069 2.170828 2.162993 0.000000 5 H 2.167827 3.084008 2.477217 1.088714 0.000000 6 C 2.419595 2.759588 3.389067 1.376383 2.138909 7 H 3.403155 3.834729 4.279754 2.138898 2.462694 8 C 2.794596 2.660076 3.872303 2.419633 3.403228 9 H 2.660219 2.109058 3.701688 2.759582 3.834688 10 H 3.872293 3.701556 4.945820 3.389100 4.279830 11 C 2.004619 2.332587 2.500642 2.676305 3.406976 12 H 2.350603 2.359030 2.588557 3.421274 4.168432 13 H 2.363537 3.052015 2.553782 2.793912 3.194232 14 C 2.831384 2.908127 3.650938 3.022058 3.890094 15 H 3.532805 3.809997 4.326969 3.347306 4.035233 16 H 3.526865 3.283290 4.351648 3.887339 4.844739 6 7 8 9 10 6 C 0.000000 7 H 1.088715 0.000000 8 C 1.417079 2.167828 0.000000 9 H 2.170802 3.083980 1.087392 0.000000 10 H 2.162997 2.477206 1.083111 1.808589 0.000000 11 C 3.021741 3.889516 2.831335 2.908633 3.650777 12 H 3.887230 4.844387 3.527201 3.284292 4.351968 13 H 3.346487 4.033965 3.532351 3.810206 4.326305 14 C 2.676325 3.406882 2.004531 2.332693 2.500432 15 H 2.794165 3.194310 2.363321 3.051934 2.553133 16 H 3.421401 4.168621 2.350716 2.359051 2.588828 11 12 13 14 15 11 C 0.000000 12 H 1.084133 0.000000 13 H 1.084593 1.816551 0.000000 14 C 1.430717 2.171468 2.169197 0.000000 15 H 2.169206 3.066370 2.466658 1.084597 0.000000 16 H 2.171442 2.474191 3.066440 1.084137 1.816550 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371947 3.9731697 2.5035500 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3269046388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= -0.000157 0.000000 0.000164 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100383965779 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-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 -0.046263093 0.011384351 -0.011342461 2 1 0.003178585 -0.001233493 0.001423450 3 1 -0.000737234 0.000572927 -0.000535405 4 6 0.004961243 0.012415213 -0.006885558 5 1 0.001582323 -0.000712352 0.001893700 6 6 0.004993441 -0.012401653 -0.006875084 7 1 0.001587596 0.000716773 0.001898524 8 6 -0.046252674 -0.011459251 -0.011340934 9 1 0.003170012 0.001236990 0.001418721 10 1 -0.000732168 -0.000573013 -0.000531861 11 6 0.041956718 -0.021905741 0.017447470 12 1 -0.002375055 0.000976937 -0.001338910 13 1 -0.002315682 0.000960627 -0.000664564 14 6 0.041932189 0.021967735 0.017437163 15 1 -0.002318273 -0.000967569 -0.000666819 16 1 -0.002367929 -0.000978481 -0.001337431 ------------------------------------------------------------------- Cartesian Forces: Max 0.046263093 RMS 0.014728465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006505979 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.78380 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284794 -1.392686 0.497186 2 1 0 0.094454 -1.059768 1.515858 3 1 0 0.226828 -2.470163 0.394951 4 6 0 1.242043 -0.682862 -0.290995 5 1 0 1.847053 -1.233315 -1.008742 6 6 0 1.240786 0.684822 -0.291185 7 1 0 1.844628 1.236171 -1.009229 8 6 0 0.282494 1.393163 0.497081 9 1 0 0.093079 1.060137 1.515893 10 1 0 0.222678 2.470524 0.394647 11 6 0 -1.419263 -0.724567 -0.224122 12 1 0 -2.053480 -1.234624 0.493455 13 1 0 -1.360324 -1.229764 -1.183078 14 6 0 -1.420590 0.722291 -0.223717 15 1 0 -1.362922 1.228144 -1.182408 16 1 0 -2.055567 1.230737 0.494337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088465 0.000000 3 H 1.083867 1.806424 0.000000 4 C 1.428777 2.173415 2.166940 0.000000 5 H 2.175746 3.078202 2.474930 1.088208 0.000000 6 C 2.418985 2.760992 3.384202 1.367684 2.135813 7 H 3.407823 3.835428 4.280877 2.135804 2.469488 8 C 2.785850 2.662731 3.865077 2.419024 3.407893 9 H 2.662867 2.119906 3.706402 2.760979 3.835379 10 H 3.865070 3.706281 4.940689 3.384236 4.280949 11 C 1.967353 2.330500 2.477897 2.662472 3.397539 12 H 2.343612 2.385268 2.595392 3.432240 4.179803 13 H 2.357168 3.070754 2.558870 2.804858 3.212114 14 C 2.810900 2.914998 3.645339 3.011411 3.888207 15 H 3.522038 3.826111 4.323522 3.351478 4.048812 16 H 3.515629 3.303409 4.349237 3.892664 4.853993 6 7 8 9 10 6 C 0.000000 7 H 1.088209 0.000000 8 C 1.428788 2.175748 0.000000 9 H 2.173390 3.078173 1.088468 0.000000 10 H 2.166943 2.474917 1.083871 1.806427 0.000000 11 C 3.011102 3.887656 2.810853 2.915476 3.645196 12 H 3.892572 4.853672 3.515971 3.304395 4.349573 13 H 3.350654 4.047564 3.521581 3.826287 4.322874 14 C 2.662495 3.397463 1.967261 2.330575 2.477706 15 H 2.805133 3.212232 2.356970 3.070667 2.558268 16 H 3.432348 4.179984 2.343698 2.385238 2.595653 11 12 13 14 15 11 C 0.000000 12 H 1.085037 0.000000 13 H 1.085492 1.814180 0.000000 14 C 1.446858 2.178164 2.175896 0.000000 15 H 2.175906 3.057878 2.457910 1.085497 0.000000 16 H 2.178137 2.465362 3.057965 1.085041 1.814178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498628 4.0104298 2.5189072 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4344997322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.916112163251E-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=3.90D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.11D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054807959 0.014197380 -0.014762817 2 1 0.003509940 -0.001455742 0.001372460 3 1 -0.001008129 0.000720894 -0.000704111 4 6 0.004788882 0.011852489 -0.007531902 5 1 0.001972920 -0.000924242 0.002424608 6 6 0.004819673 -0.011839374 -0.007521354 7 1 0.001977641 0.000929474 0.002429179 8 6 -0.054793103 -0.014286415 -0.014758244 9 1 0.003501883 0.001460030 0.001367962 10 1 -0.001002883 -0.000721483 -0.000700728 11 6 0.050515738 -0.024432354 0.021337916 12 1 -0.002533095 0.001269796 -0.001561761 13 1 -0.002450131 0.001248693 -0.000576487 14 6 0.050486575 0.024508366 0.021324483 15 1 -0.002452643 -0.001256324 -0.000578978 16 1 -0.002525310 -0.001271186 -0.001560227 ------------------------------------------------------------------- Cartesian Forces: Max 0.054807959 RMS 0.017434854 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 = 0.000018829 at pt 45 Maximum DWI gradient std dev = 0.004532159 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.04505 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267280 -1.388043 0.492231 2 1 0 0.107193 -1.065171 1.520759 3 1 0 0.222660 -2.467360 0.392101 4 6 0 1.243397 -0.679439 -0.293299 5 1 0 1.854748 -1.237002 -0.999225 6 6 0 1.242149 0.681403 -0.293486 7 1 0 1.852339 1.239878 -0.999696 8 6 0 0.264986 1.388492 0.492128 9 1 0 0.105790 1.065556 1.520778 10 1 0 0.218529 2.467718 0.391808 11 6 0 -1.402972 -0.732098 -0.217192 12 1 0 -2.062666 -1.229728 0.487793 13 1 0 -1.369010 -1.224927 -1.185074 14 6 0 -1.404309 0.729847 -0.216791 15 1 0 -1.371617 1.223280 -1.184414 16 1 0 -2.064724 1.225835 0.488682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089837 0.000000 3 H 1.084870 1.803701 0.000000 4 C 1.439437 2.174984 2.169871 0.000000 5 H 2.183417 3.071448 2.472505 1.087639 0.000000 6 C 2.418745 2.762269 3.379955 1.360842 2.133921 7 H 3.412363 3.835555 4.282121 2.133913 2.476880 8 C 2.776536 2.665228 3.857381 2.418785 3.412432 9 H 2.665358 2.130727 3.710669 2.762251 3.835498 10 H 3.857377 3.710557 4.935080 3.379989 4.282188 11 C 1.929582 2.326373 2.454598 2.647987 3.388103 12 H 2.335323 2.408814 2.600693 3.441362 4.190156 13 H 2.348916 3.086459 2.562134 2.813803 3.229133 14 C 2.789692 2.919898 3.638668 3.000381 3.886148 15 H 3.509435 3.839512 4.318326 3.354508 4.061614 16 H 3.502944 3.321313 4.345244 3.896823 4.862273 6 7 8 9 10 6 C 0.000000 7 H 1.087639 0.000000 8 C 1.439449 2.183419 0.000000 9 H 2.174957 3.071419 1.089840 0.000000 10 H 2.169873 2.472491 1.084874 1.803702 0.000000 11 C 3.000079 3.885621 2.789646 2.920354 3.638540 12 H 3.896744 4.861979 3.503292 3.322286 4.345592 13 H 3.353681 4.060384 3.508976 3.839660 4.317693 14 C 2.648012 3.388042 1.929488 2.326424 2.454423 15 H 2.814099 3.229286 2.348735 3.086369 2.561575 16 H 3.441454 4.190328 2.335384 2.408743 2.600943 11 12 13 14 15 11 C 0.000000 12 H 1.086202 0.000000 13 H 1.086660 1.810985 0.000000 14 C 1.461946 2.183988 2.181733 0.000000 15 H 2.181744 3.048126 2.448209 1.086664 0.000000 16 H 2.183959 2.455564 3.048232 1.086207 1.810981 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643193 4.0504227 2.5348868 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5670543767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.817348179462E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059525394 0.016287601 -0.017606842 2 1 0.003470588 -0.001554828 0.001108471 3 1 -0.001288164 0.000844900 -0.000866022 4 6 0.003904531 0.010036483 -0.007436977 5 1 0.002217462 -0.001082014 0.002841893 6 6 0.003931761 -0.010024827 -0.007426575 7 1 0.002221566 0.001087730 0.002846175 8 6 -0.059506229 -0.016384323 -0.017600117 9 1 0.003462960 0.001559135 0.001104398 10 1 -0.001282921 -0.000846059 -0.000862812 11 6 0.055848527 -0.024679791 0.023963741 12 1 -0.002362794 0.001497875 -0.001640817 13 1 -0.002276527 0.001473883 -0.000364900 14 6 0.055818117 0.024764468 0.023947217 15 1 -0.002278726 -0.001481610 -0.000367498 16 1 -0.002354758 -0.001498625 -0.001639334 ------------------------------------------------------------------- Cartesian Forces: Max 0.059525394 RMS 0.018977471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014008 at pt 45 Maximum DWI gradient std dev = 0.003305453 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30630 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249779 -1.383143 0.486811 2 1 0 0.118670 -1.070472 1.524253 3 1 0 0.217778 -2.464326 0.388867 4 6 0 1.244361 -0.676807 -0.295381 5 1 0 1.862658 -1.240946 -0.988965 6 6 0 1.243121 0.678774 -0.295565 7 1 0 1.860262 1.243842 -0.989422 8 6 0 0.247490 1.383564 0.486710 9 1 0 0.117242 1.070872 1.524259 10 1 0 0.213665 2.464679 0.388585 11 6 0 -1.386398 -0.739071 -0.210030 12 1 0 -2.070382 -1.224417 0.482351 13 1 0 -1.376277 -1.219678 -1.186106 14 6 0 -1.387743 0.736845 -0.209634 15 1 0 -1.378891 1.218005 -1.185455 16 1 0 -2.072413 1.220523 0.483244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091439 0.000000 3 H 1.086081 1.800487 0.000000 4 C 1.449113 2.175596 2.171932 0.000000 5 H 2.190779 3.063792 2.469961 1.087015 0.000000 6 C 2.418748 2.763329 3.376218 1.355582 2.133062 7 H 3.416719 3.835069 4.283450 2.133054 2.484789 8 C 2.766708 2.667468 3.849248 2.418790 3.416787 9 H 2.667593 2.141344 3.714410 2.763307 3.835005 10 H 3.849246 3.714305 4.929007 3.376252 4.283512 11 C 1.891425 2.320085 2.430753 2.632880 3.378607 12 H 2.325588 2.429240 2.604186 3.448516 4.199267 13 H 2.338681 3.098899 2.563337 2.820611 3.244999 14 C 2.767827 2.922677 3.630895 2.988936 3.883828 15 H 3.494998 3.849979 4.311311 3.356188 4.073413 16 H 3.488791 3.336645 4.339584 3.899629 4.869395 6 7 8 9 10 6 C 0.000000 7 H 1.087016 0.000000 8 C 1.449125 2.190781 0.000000 9 H 2.175569 3.063760 1.091443 0.000000 10 H 2.171934 2.469945 1.086086 1.800486 0.000000 11 C 2.988640 3.883323 2.767782 2.923112 3.630780 12 H 3.899563 4.869125 3.489142 3.337607 4.339942 13 H 3.355358 4.072199 3.494539 3.850103 4.310691 14 C 2.632908 3.378558 1.891330 2.320117 2.430594 15 H 2.820926 3.245183 2.338517 3.098808 2.562817 16 H 3.448593 4.199431 2.325627 2.429135 2.604426 11 12 13 14 15 11 C 0.000000 12 H 1.087560 0.000000 13 H 1.088030 1.807084 0.000000 14 C 1.475917 2.188924 2.186689 0.000000 15 H 2.186700 3.037295 2.437685 1.088034 0.000000 16 H 2.188894 2.444941 3.037419 1.087565 1.807079 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807449 4.0932460 2.5515553 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7262960789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.712911315963E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061483479 0.017667914 -0.019821575 2 1 0.003194933 -0.001565364 0.000750423 3 1 -0.001551639 0.000936442 -0.001014763 4 6 0.002702149 0.007934831 -0.006942114 5 1 0.002346048 -0.001189265 0.003162625 6 6 0.002725447 -0.007925088 -0.006931910 7 1 0.002349554 0.001195218 0.003166606 8 6 -0.061460433 -0.017767636 -0.019813245 9 1 0.003187767 0.001569240 0.000746851 10 1 -0.001546542 -0.000938163 -0.001011741 11 6 0.058700713 -0.023571760 0.025578754 12 1 -0.002000739 0.001655504 -0.001606423 13 1 -0.001920054 0.001632792 -0.000107610 14 6 0.058670864 0.023660937 0.025559459 15 1 -0.001921800 -0.001640192 -0.000110244 16 1 -0.001992790 -0.001655410 -0.001605094 ------------------------------------------------------------------- Cartesian Forces: Max 0.061483479 RMS 0.019695072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010191 at pt 45 Maximum DWI gradient std dev = 0.002476824 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56756 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232337 -1.378034 0.480951 2 1 0 0.128770 -1.075621 1.526396 3 1 0 0.212153 -2.461091 0.385217 4 6 0 1.244949 -0.674810 -0.297252 5 1 0 1.870708 -1.245107 -0.977948 6 6 0 1.243715 0.676780 -0.297434 7 1 0 1.868323 1.248024 -0.978392 8 6 0 0.230055 1.378426 0.480853 9 1 0 0.127319 1.076032 1.526390 10 1 0 0.208057 2.461438 0.384945 11 6 0 -1.369598 -0.745488 -0.202659 12 1 0 -2.076546 -1.218770 0.477252 13 1 0 -1.382041 -1.214078 -1.186222 14 6 0 -1.370952 0.743287 -0.202269 15 1 0 -1.384660 1.212382 -1.185580 16 1 0 -2.078550 1.214878 0.478149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093222 0.000000 3 H 1.087468 1.796878 0.000000 4 C 1.457912 2.175361 2.173300 0.000000 5 H 2.197798 3.055292 2.467314 1.086352 0.000000 6 C 2.418890 2.764121 3.372887 1.351591 2.133043 7 H 3.420864 3.833971 4.284841 2.133035 2.493133 8 C 2.756461 2.669413 3.840750 2.418933 3.420931 9 H 2.669534 2.151653 3.717622 2.764094 3.833902 10 H 3.840749 3.717523 4.922531 3.372921 4.284900 11 C 1.853007 2.311650 2.406415 2.617213 3.369018 12 H 2.314372 2.446346 2.605758 3.453705 4.207032 13 H 2.326491 3.108056 2.562404 2.825270 3.259557 14 C 2.745419 2.923332 3.622071 2.977073 3.881205 15 H 3.478830 3.857491 4.302513 3.356406 4.084089 16 H 3.473240 3.349248 4.332286 3.901002 4.875283 6 7 8 9 10 6 C 0.000000 7 H 1.086352 0.000000 8 C 1.457924 2.197799 0.000000 9 H 2.175333 3.055259 1.093227 0.000000 10 H 2.173300 2.467295 1.087473 1.796876 0.000000 11 C 2.976783 3.880720 2.745376 2.923749 3.621968 12 H 3.900946 4.875035 3.473593 3.350198 4.332651 13 H 3.355575 4.082892 3.478372 3.857594 4.301906 14 C 2.617244 3.368981 1.852912 2.311665 2.406270 15 H 2.825602 3.259769 2.326343 3.107965 2.561921 16 H 3.453770 4.207187 2.314393 2.446210 2.605988 11 12 13 14 15 11 C 0.000000 12 H 1.089059 0.000000 13 H 1.089554 1.802638 0.000000 14 C 1.488775 2.193007 2.190791 0.000000 15 H 2.190802 3.025594 2.426462 1.089559 0.000000 16 H 2.192976 2.433649 3.025737 1.089065 1.802633 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991774 4.1388558 2.5689125 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9123963660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= 0.000027 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606598992040E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061373891 0.018354483 -0.021374734 2 1 0.002785991 -0.001518289 0.000374945 3 1 -0.001777561 0.000990396 -0.001145760 4 6 0.001427331 0.006019310 -0.006260451 5 1 0.002385939 -0.001251254 0.003401765 6 6 0.001447161 -0.006011569 -0.006250432 7 1 0.002388907 0.001257254 0.003405450 8 6 -0.061347539 -0.018453666 -0.021365184 9 1 0.002779341 0.001521495 0.000371902 10 1 -0.001772724 -0.000992613 -0.001142941 11 6 0.059564357 -0.021702041 0.026348290 12 1 -0.001548369 0.001745916 -0.001488730 13 1 -0.001476421 0.001730497 0.000144713 14 6 0.059535902 0.021792367 0.026326694 15 1 -0.001477655 -0.001737330 0.000142104 16 1 -0.001540768 -0.001744957 -0.001487629 ------------------------------------------------------------------- Cartesian Forces: Max 0.061373891 RMS 0.019788550 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= -0.0038942715 Current lowest Hessian eigenvalue = 0.0003067711 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007937 at pt 45 Maximum DWI gradient std dev = 0.001967961 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82882 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214996 -1.372770 0.474684 2 1 0 0.137460 -1.080606 1.527289 3 1 0 0.205790 -2.457702 0.381119 4 6 0 1.245183 -0.673301 -0.298933 5 1 0 1.878859 -1.249457 -0.966135 6 6 0 1.243954 0.675273 -0.299112 7 1 0 1.876483 1.252394 -0.966567 8 6 0 0.212723 1.373135 0.474589 9 1 0 0.135988 1.081027 1.527273 10 1 0 0.201710 2.458041 0.380857 11 6 0 -1.352630 -0.751367 -0.195103 12 1 0 -2.081163 -1.212853 0.472593 13 1 0 -1.386298 -1.208173 -1.185510 14 6 0 -1.353992 0.749192 -0.194719 15 1 0 -1.388921 1.206455 -1.184877 16 1 0 -2.083142 1.208964 0.473493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095148 0.000000 3 H 1.088997 1.792977 0.000000 4 C 1.465956 2.174405 2.174142 0.000000 5 H 2.204451 3.046004 2.464571 1.085660 0.000000 6 C 2.419090 2.764630 3.369871 1.348575 2.133684 7 H 3.424796 3.832285 4.286290 2.133677 2.501852 8 C 2.745906 2.671083 3.831983 2.419135 3.424862 9 H 2.671200 2.161634 3.720369 2.764600 3.832211 10 H 3.831983 3.720276 4.915744 3.369904 4.286345 11 C 1.814444 2.301173 2.381655 2.601059 3.359331 12 H 2.301722 2.460114 2.605412 3.457014 4.213437 13 H 2.312462 3.114063 2.559373 2.827861 3.272778 14 C 2.722599 2.921968 3.612295 2.964803 3.878273 15 H 3.461083 3.862167 4.292026 3.355128 4.093621 16 H 3.456414 3.359121 4.323446 3.900938 4.879940 6 7 8 9 10 6 C 0.000000 7 H 1.085660 0.000000 8 C 1.465968 2.204452 0.000000 9 H 2.174376 3.045970 1.095153 0.000000 10 H 2.174142 2.464549 1.089003 1.792974 0.000000 11 C 2.964519 3.877807 2.722559 2.922367 3.612202 12 H 3.900891 4.879712 3.456769 3.360059 4.323816 13 H 3.354296 4.092440 3.460628 3.862251 4.291433 14 C 2.601093 3.359305 1.814352 2.301176 2.381524 15 H 2.828209 3.273016 2.312330 3.113974 2.558924 16 H 3.457068 4.213584 2.301728 2.459951 2.605633 11 12 13 14 15 11 C 0.000000 12 H 1.090663 0.000000 13 H 1.091198 1.797822 0.000000 14 C 1.500560 2.196293 2.194081 0.000000 15 H 2.194092 3.013214 2.414630 1.091203 0.000000 16 H 2.196262 2.421819 3.013376 1.090669 1.797816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195539 4.1871301 2.5869127 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1245367733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.501362631960E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059570457 0.018359147 -0.022239874 2 1 0.002316214 -0.001437771 0.000027777 3 1 -0.001950396 0.001003649 -0.001256013 4 6 0.000215016 0.004446466 -0.005504500 5 1 0.002357674 -0.001272956 0.003568048 6 6 0.000232093 -0.004440617 -0.005494642 7 1 0.002360182 0.001278859 0.003571446 8 6 -0.059541488 -0.018454875 -0.022229430 9 1 0.002310131 0.001440213 0.000025263 10 1 -0.001945910 -0.001006261 -0.001253408 11 6 0.058707067 -0.019393708 0.026356401 12 1 -0.001075026 0.001775296 -0.001313240 13 1 -0.001013386 0.001774417 0.000362049 14 6 0.058680352 0.019482196 0.026333089 15 1 -0.001014100 -0.001780496 0.000359455 16 1 -0.001067965 -0.001773559 -0.001312422 ------------------------------------------------------------------- Cartesian Forces: Max 0.059570457 RMS 0.019355299 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 = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001661046 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09008 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197794 -1.367415 0.468041 2 1 0 0.144775 -1.085462 1.527054 3 1 0 0.198700 -2.454213 0.376525 4 6 0 1.245083 -0.672157 -0.300446 5 1 0 1.887110 -1.253978 -0.953441 6 6 0 1.243859 0.674130 -0.300621 7 1 0 1.884743 1.256936 -0.953862 8 6 0 0.195529 1.367752 0.467949 9 1 0 0.143282 1.085890 1.527030 10 1 0 0.194635 2.454542 0.376271 11 6 0 -1.335544 -0.756731 -0.187380 12 1 0 -2.084295 -1.206709 0.468444 13 1 0 -1.389108 -1.201979 -1.184074 14 6 0 -1.336913 0.754581 -0.187003 15 1 0 -1.391733 1.200240 -1.183450 16 1 0 -2.086250 1.202828 0.469346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097187 0.000000 3 H 1.090644 1.788884 0.000000 4 C 1.473354 2.172845 2.174610 0.000000 5 H 2.210717 3.035949 2.461727 1.084950 0.000000 6 C 2.419297 2.764877 3.367107 1.346287 2.134841 7 H 3.428531 3.830047 4.287807 2.134834 2.510915 8 C 2.735168 2.672553 3.823059 2.419344 3.428595 9 H 2.672665 2.171352 3.722776 2.764844 3.829968 10 H 3.823060 3.722689 4.908756 3.367140 4.287858 11 C 1.775848 2.288819 2.356552 2.584487 3.349568 12 H 2.287740 2.470649 2.603225 3.458568 4.218536 13 H 2.296760 3.117144 2.554348 2.828511 3.284738 14 C 2.699496 2.918758 3.601671 2.952145 3.875057 15 H 3.441929 3.864211 4.279957 3.352368 4.102061 16 H 3.438460 3.366376 4.313184 3.899478 4.883422 6 7 8 9 10 6 C 0.000000 7 H 1.084951 0.000000 8 C 1.473366 2.210717 0.000000 9 H 2.172815 3.035913 1.097192 0.000000 10 H 2.174608 2.461702 1.090650 1.788880 0.000000 11 C 2.951865 3.874609 2.699457 2.919141 3.601586 12 H 3.899439 4.883212 3.438815 3.367301 4.313557 13 H 3.351535 4.100897 3.441478 3.864279 4.279376 14 C 2.584525 3.349552 1.775759 2.288811 2.356434 15 H 2.828873 3.284999 2.296645 3.117058 2.553932 16 H 3.458612 4.218677 2.287732 2.470462 2.603438 11 12 13 14 15 11 C 0.000000 12 H 1.092342 0.000000 13 H 1.092938 1.792797 0.000000 14 C 1.511313 2.198829 2.196589 0.000000 15 H 2.196600 3.000301 2.402221 1.092943 0.000000 16 H 2.198799 2.409538 3.000483 1.092348 1.792790 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417569 4.2379213 2.6054843 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3614206535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.399789351134E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.00D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056235709 0.017678819 -0.022382898 2 1 0.001835827 -0.001342058 -0.000264483 3 1 -0.002058566 0.000973948 -0.001343425 4 6 -0.000860338 0.003221628 -0.004727529 5 1 0.002275715 -0.001257740 0.003664240 6 6 -0.000845305 -0.003217448 -0.004717824 7 1 0.002277845 0.001263424 0.003667367 8 6 -0.056204962 -0.017768475 -0.022371883 9 1 0.001830352 0.001343740 -0.000266487 10 1 -0.002054508 -0.000976829 -0.001341045 11 6 0.056234599 -0.016802091 0.025628037 12 1 -0.000627305 0.001749884 -0.001100389 13 1 -0.000578155 0.001771200 0.000527541 14 6 0.056209809 0.016886028 0.025603658 15 1 -0.000578374 -0.001776498 0.000525001 16 1 -0.000620924 -0.001747531 -0.001099880 ------------------------------------------------------------------- Cartesian Forces: Max 0.056235709 RMS 0.018428551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006508 at pt 29 Maximum DWI gradient std dev = 0.001489161 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35136 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180765 -1.362037 0.461042 2 1 0 0.150794 -1.090270 1.525813 3 1 0 0.190884 -2.450688 0.371352 4 6 0 1.244664 -0.671280 -0.301808 5 1 0 1.895511 -1.258675 -0.939710 6 6 0 1.243444 0.673254 -0.301981 7 1 0 1.893151 1.261654 -0.940120 8 6 0 0.178510 1.362347 0.460954 9 1 0 0.149282 1.090703 1.525783 10 1 0 0.186833 2.451006 0.371107 11 6 0 -1.318386 -0.761591 -0.179504 12 1 0 -2.086033 -1.200354 0.464861 13 1 0 -1.390567 -1.195473 -1.182020 14 6 0 -1.319763 0.759466 -0.179135 15 1 0 -1.393192 1.193716 -1.181406 16 1 0 -2.087966 1.196481 0.465764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099315 0.000000 3 H 1.092386 1.784692 0.000000 4 C 1.480192 2.170784 2.174831 0.000000 5 H 2.216562 3.025096 2.458767 1.084230 0.000000 6 C 2.419483 2.764911 3.364561 1.344534 2.136408 7 H 3.432095 3.827294 4.289423 2.136401 2.520330 8 C 2.724384 2.673952 3.814107 2.419530 3.432158 9 H 2.674060 2.180974 3.725036 2.764875 3.827212 10 H 3.814108 3.724953 4.901695 3.364593 4.289470 11 C 1.737322 2.274781 2.331177 2.567555 3.339782 12 H 2.272559 2.478131 2.599313 3.458503 4.222430 13 H 2.279578 3.117567 2.547452 2.827365 3.295606 14 C 2.676226 2.913917 3.590289 2.939110 3.871609 15 H 3.421527 3.863874 4.266384 3.348161 4.109526 16 H 3.419528 3.371198 4.301617 3.896680 4.885820 6 7 8 9 10 6 C 0.000000 7 H 1.084230 0.000000 8 C 1.480204 2.216561 0.000000 9 H 2.170754 3.025059 1.099320 0.000000 10 H 2.174828 2.458739 1.092392 1.784687 0.000000 11 C 2.938836 3.871179 2.676190 2.914283 3.590213 12 H 3.896648 4.885627 3.419883 3.372111 4.301992 13 H 3.347331 4.108381 3.421082 3.863927 4.265817 14 C 2.567597 3.339776 1.737239 2.274765 2.331073 15 H 2.827741 3.295889 2.279479 3.117484 2.547067 16 H 3.458539 4.222564 2.272542 2.477924 2.599519 11 12 13 14 15 11 C 0.000000 12 H 1.094075 0.000000 13 H 1.094761 1.787711 0.000000 14 C 1.521058 2.200635 2.198313 0.000000 15 H 2.198324 2.986937 2.389191 1.094765 0.000000 16 H 2.200606 2.396836 2.987139 1.094081 1.787705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656438 4.2910896 2.6245392 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6215968800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.304397752501E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-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 -0.051396695 0.016290512 -0.021755794 2 1 0.001380012 -0.001244885 -0.000486595 3 1 -0.002092543 0.000899080 -0.001406231 4 6 -0.001751634 0.002292229 -0.003949668 5 1 0.002149686 -0.001206611 0.003687343 6 6 -0.001738039 -0.002289426 -0.003940125 7 1 0.002151523 0.001211971 0.003690212 8 6 -0.051365257 -0.016371579 -0.021744602 9 1 0.001375168 0.001245876 -0.000488122 10 1 -0.002088986 -0.000902091 -0.001404091 11 6 0.052137692 -0.013987245 0.024146257 12 1 -0.000237061 0.001674098 -0.000865975 13 1 -0.000203867 0.001724946 0.000632032 14 6 0.052115098 0.014063941 0.024121566 15 1 -0.000203640 -0.001729481 0.000629576 16 1 -0.000231458 -0.001671336 -0.000865784 ------------------------------------------------------------------- Cartesian Forces: Max 0.052137692 RMS 0.017001868 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 = 0.000006748 at pt 29 Maximum DWI gradient std dev = 0.001431201 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61264 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163953 -1.356721 0.453692 2 1 0 0.155633 -1.095184 1.523673 3 1 0 0.182305 -2.447206 0.365449 4 6 0 1.243928 -0.670597 -0.303037 5 1 0 1.904178 -1.263571 -0.924673 6 6 0 1.242713 0.672571 -0.303207 7 1 0 1.901825 1.266572 -0.925072 8 6 0 0.161709 1.357005 0.453608 9 1 0 0.154102 1.095620 1.523636 10 1 0 0.178267 2.447512 0.365212 11 6 0 -1.301201 -0.765932 -0.171479 12 1 0 -2.086481 -1.193764 0.461899 13 1 0 -1.390791 -1.188584 -1.179446 14 6 0 -1.302585 0.763833 -0.171119 15 1 0 -1.393414 1.186810 -1.178843 16 1 0 -2.088392 1.189903 0.462803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101512 0.000000 3 H 1.094203 1.780494 0.000000 4 C 1.486523 2.168301 2.174915 0.000000 5 H 2.221925 3.013330 2.455657 1.083503 0.000000 6 C 2.419638 2.764813 3.362228 1.343169 2.138318 7 H 3.435528 3.824058 4.291193 2.138312 2.530144 8 C 2.713727 2.675501 3.805288 2.419685 3.435589 9 H 2.675604 2.190804 3.727440 2.764775 3.823973 10 H 3.805289 3.727363 4.894719 3.362260 4.291236 11 C 1.698985 2.259273 2.305594 2.550310 3.330076 12 H 2.256341 2.482771 2.593801 3.456943 4.225259 13 H 2.261115 3.115606 2.538791 2.824561 3.305655 14 C 2.652899 2.907690 3.578208 2.925700 3.868015 15 H 3.400017 3.861429 4.251329 3.342539 4.116198 16 H 3.399770 3.373828 4.288835 3.892599 4.887253 6 7 8 9 10 6 C 0.000000 7 H 1.083504 0.000000 8 C 1.486535 2.221922 0.000000 9 H 2.168271 3.013292 1.101517 0.000000 10 H 2.174911 2.455627 1.094209 1.780489 0.000000 11 C 2.925431 3.867603 2.652867 2.908041 3.578140 12 H 3.892573 4.887077 3.400125 3.374726 4.289210 13 H 3.341712 4.115072 3.399580 3.861469 4.250777 14 C 2.550357 3.330081 1.698910 2.259251 2.305504 15 H 2.824951 3.305959 2.261033 3.115528 2.538436 16 H 3.456973 4.225388 2.256316 2.482546 2.594002 11 12 13 14 15 11 C 0.000000 12 H 1.095843 0.000000 13 H 1.096658 1.782702 0.000000 14 C 1.529766 2.201679 2.199190 0.000000 15 H 2.199201 2.973131 2.375396 1.096662 0.000000 16 H 2.201653 2.383668 2.973354 1.095849 1.782696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910602 4.3465217 2.6439709 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9036177894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= 0.000178 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) = 0.217816143823E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 -0.044996093 0.014151589 -0.020296180 2 1 0.000974070 -0.001156846 -0.000629392 3 1 -0.002042674 0.000776505 -0.001442433 4 6 -0.002417805 0.001591835 -0.003171350 5 1 0.001984938 -0.001117144 0.003627697 6 6 -0.002405195 -0.001590061 -0.003162002 7 1 0.001986572 0.001122081 0.003630322 8 6 -0.044965443 -0.014221558 -0.020285351 9 1 0.000969867 0.001157265 -0.000630484 10 1 -0.002039690 -0.000779497 -0.001440551 11 6 0.046324890 -0.010961725 0.021864452 12 1 0.000072911 0.001549171 -0.000622076 13 1 0.000085168 0.001635677 0.000670753 14 6 0.046305035 0.011028451 0.021840370 15 1 0.000085781 -0.001639507 0.000668417 16 1 0.000077669 -0.001546237 -0.000622192 ------------------------------------------------------------------- Cartesian Forces: Max 0.046324890 RMS 0.015044293 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 = 0.000007281 at pt 19 Maximum DWI gradient std dev = 0.001508887 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87391 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147427 -1.351597 0.445965 2 1 0 0.159439 -1.100482 1.520709 3 1 0 0.172861 -2.443883 0.358525 4 6 0 1.242862 -0.670054 -0.304139 5 1 0 1.913344 -1.268717 -0.907851 6 6 0 1.241651 0.672029 -0.304305 7 1 0 1.910998 1.271740 -0.908238 8 6 0 0.145195 1.351855 0.445885 9 1 0 0.157890 1.100920 1.520668 10 1 0 0.168837 2.444175 0.358297 11 6 0 -1.284048 -0.769696 -0.163295 12 1 0 -2.085735 -1.186874 0.459643 13 1 0 -1.389910 -1.181168 -1.176441 14 6 0 -1.285439 0.767621 -0.162944 15 1 0 -1.392530 1.179378 -1.175849 16 1 0 -2.087626 1.183026 0.460545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103756 0.000000 3 H 1.096075 1.776394 0.000000 4 C 1.492359 2.165443 2.174970 0.000000 5 H 2.226690 3.000398 2.452346 1.082780 0.000000 6 C 2.419772 2.764716 3.360143 1.342083 2.140545 7 H 3.438888 3.820364 4.293212 2.140539 2.540459 8 C 2.703454 2.677576 3.796844 2.419819 3.438946 9 H 2.677674 2.201403 3.730473 2.764676 3.820275 10 H 3.796845 3.730400 4.888060 3.360174 4.293251 11 C 1.661003 2.242531 2.279865 2.532792 3.320647 12 H 2.239272 2.484781 2.586804 3.453987 4.227218 13 H 2.241575 3.111530 2.528404 2.820219 3.315312 14 C 2.629632 2.900374 3.565435 2.911898 3.864424 15 H 3.377512 3.857175 4.234711 3.335501 4.122353 16 H 3.379348 3.374561 4.274890 3.887261 4.887874 6 7 8 9 10 6 C 0.000000 7 H 1.082781 0.000000 8 C 1.492369 2.226685 0.000000 9 H 2.165413 3.000359 1.103761 0.000000 10 H 2.174965 2.452313 1.096081 1.776390 0.000000 11 C 2.911634 3.864029 2.629604 2.900710 3.565374 12 H 3.887241 4.887715 3.379702 3.375445 4.275264 13 H 3.334678 4.121249 3.377085 3.857203 4.234174 14 C 2.532846 3.320664 1.660939 2.242507 2.279790 15 H 2.820621 3.315636 2.241510 3.111457 2.528078 16 H 3.454013 4.227344 2.239243 2.484541 2.587001 11 12 13 14 15 11 C 0.000000 12 H 1.097630 0.000000 13 H 1.098627 1.777914 0.000000 14 C 1.537317 2.201849 2.199061 0.000000 15 H 2.199073 2.958803 2.360548 1.098630 0.000000 16 H 2.201826 2.369901 2.959045 1.097636 1.777908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178269 4.4041353 2.6636292 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2059557060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= 0.000216 0.000000 0.000339 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) = 0.142881430764E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036938150 0.011206718 -0.017932566 2 1 0.000637186 -0.001086629 -0.000686928 3 1 -0.001896451 0.000603538 -0.001449034 4 6 -0.002806455 0.001057600 -0.002378037 5 1 0.001782126 -0.000981706 0.003465846 6 6 -0.002794519 -0.001056434 -0.002368949 7 1 0.001783648 0.000986114 0.003468243 8 6 -0.036910344 -0.011263104 -0.017922855 9 1 0.000633612 0.001086631 -0.000687642 10 1 -0.001894125 -0.000606350 -0.001447440 11 6 0.038653714 -0.007731516 0.018718675 12 1 0.000284739 0.001371508 -0.000378267 13 1 0.000268948 0.001497346 0.000641700 14 6 0.038637593 0.007785503 0.018696369 15 1 0.000269873 -0.001500555 0.000639546 16 1 0.000288606 -0.001368665 -0.000378661 ------------------------------------------------------------------- Cartesian Forces: Max 0.038653714 RMS 0.012513968 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 = 0.000007990 at pt 19 Maximum DWI gradient std dev = 0.001813055 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13518 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131323 -1.346907 0.437773 2 1 0 0.162415 -1.106734 1.516949 3 1 0 0.162327 -2.440928 0.349972 4 6 0 1.241423 -0.669613 -0.305097 5 1 0 1.923481 -1.274187 -0.888346 6 6 0 1.240219 0.671589 -0.305258 7 1 0 1.921144 1.277235 -0.888720 8 6 0 0.129104 1.347141 0.437697 9 1 0 0.160847 1.107171 1.516904 10 1 0 0.158314 2.441204 0.349752 11 6 0 -1.267039 -0.772729 -0.154915 12 1 0 -2.083877 -1.179551 0.458264 13 1 0 -1.388088 -1.172960 -1.173074 14 6 0 -1.268437 0.770678 -0.154574 15 1 0 -1.390702 1.171152 -1.172493 16 1 0 -2.085747 1.175718 0.459163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106016 0.000000 3 H 1.097976 1.772542 0.000000 4 C 1.497633 2.162218 2.175114 0.000000 5 H 2.230629 2.985772 2.448750 1.082077 0.000000 6 C 2.419932 2.764875 3.358413 1.341203 2.143101 7 H 3.442261 3.816239 4.295641 2.143094 2.551423 8 C 2.694049 2.680932 3.789230 2.419978 3.442316 9 H 2.681025 2.213906 3.735069 2.764832 3.816146 10 H 3.789230 3.735001 4.882133 3.358443 4.295676 11 C 1.623692 2.224865 2.254081 2.515069 3.311917 12 H 2.221607 2.484339 2.578416 3.449692 4.228620 13 H 2.221192 3.105586 2.516187 2.814440 3.325327 14 C 2.606601 2.892404 3.551909 2.897670 3.861118 15 H 3.354123 3.851498 4.216269 3.326992 4.128466 16 H 3.358496 3.373830 4.259799 3.880645 4.887916 6 7 8 9 10 6 C 0.000000 7 H 1.082078 0.000000 8 C 1.497641 2.230622 0.000000 9 H 2.162187 2.985732 1.106020 0.000000 10 H 2.175108 2.448715 1.097981 1.772539 0.000000 11 C 2.897413 3.860742 2.606579 2.892726 3.551857 12 H 3.880631 4.887776 3.358850 3.374700 4.260171 13 H 3.326178 4.127388 3.353708 3.851516 4.215749 14 C 2.515130 3.311947 1.623642 2.224841 2.254023 15 H 2.814854 3.325673 2.221147 3.105520 2.515892 16 H 3.449715 4.228743 2.221578 2.484089 2.578611 11 12 13 14 15 11 C 0.000000 12 H 1.099416 0.000000 13 H 1.100674 1.773535 0.000000 14 C 1.543408 2.200887 2.197586 0.000000 15 H 2.197597 2.943750 2.344114 1.100676 0.000000 16 H 2.200868 2.355270 2.944013 1.099421 1.773531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456529 4.4638393 2.6832257 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5262552528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.826343175672E-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=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027164931 0.007412220 -0.014603824 2 1 0.000385030 -0.001042043 -0.000655610 3 1 -0.001634302 0.000378941 -0.001420479 4 6 -0.002829819 0.000634730 -0.001537352 5 1 0.001534024 -0.000783495 0.003164716 6 6 -0.002818436 -0.000633645 -0.001528636 7 1 0.001535530 0.000787243 0.003166899 8 6 -0.027142825 -0.007452717 -0.014596276 9 1 0.000382043 0.001041823 -0.000656021 10 1 -0.001632738 -0.000381397 -0.001419223 11 6 0.028987036 -0.004357748 0.014651179 12 1 0.000382588 0.001130139 -0.000143609 13 1 0.000326954 0.001294121 0.000546093 14 6 0.028976212 0.004396296 0.014632155 15 1 0.000328105 -0.001296795 0.000544215 16 1 0.000385530 -0.001127672 -0.000144228 ------------------------------------------------------------------- Cartesian Forces: Max 0.028987036 RMS 0.009382937 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 = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002624352 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39639 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115998 -1.343252 0.428861 2 1 0 0.164917 -1.115378 1.512301 3 1 0 0.150242 -2.438842 0.338255 4 6 0 1.239538 -0.669252 -0.305806 5 1 0 1.935695 -1.280028 -0.864256 6 6 0 1.238342 0.671229 -0.305961 7 1 0 1.933371 1.283106 -0.864612 8 6 0 0.113791 1.343463 0.428790 9 1 0 0.163326 1.115814 1.512253 10 1 0 0.146238 2.439100 0.338044 11 6 0 -1.250507 -0.774670 -0.146251 12 1 0 -2.080955 -1.171583 0.458217 13 1 0 -1.385663 -1.163462 -1.169367 14 6 0 -1.251910 0.772640 -0.145922 15 1 0 -1.388268 1.161634 -1.168802 16 1 0 -2.082805 1.167768 0.459110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108224 0.000000 3 H 1.099863 1.769224 0.000000 4 C 1.502117 2.158553 2.175507 0.000000 5 H 2.233259 2.968297 2.444734 1.081456 0.000000 6 C 2.420280 2.765914 3.357308 1.340482 2.146019 7 H 3.445820 3.811807 4.298760 2.146013 2.563135 8 C 2.686717 2.687474 3.783564 2.420323 3.445868 9 H 2.687561 2.231193 3.743530 2.765869 3.811711 10 H 3.783563 3.743467 4.877944 3.357336 4.298790 11 C 1.587883 2.206875 2.228522 2.497378 3.304966 12 H 2.203846 2.481571 2.568769 3.444089 4.230150 13 H 2.200374 3.098057 2.501704 2.807431 3.337380 14 C 2.584288 2.884738 3.537524 2.883042 3.858792 15 H 3.330135 3.845189 4.195433 3.316968 4.135601 16 H 3.337794 3.372569 4.243670 3.872687 4.887877 6 7 8 9 10 6 C 0.000000 7 H 1.081458 0.000000 8 C 1.502123 2.233250 0.000000 9 H 2.158522 2.968255 1.108229 0.000000 10 H 2.175500 2.444698 1.099867 1.769222 0.000000 11 C 2.882794 3.858441 2.584274 2.885045 3.537479 12 H 3.872681 4.887760 3.338149 3.373422 4.244039 13 H 3.316168 4.134557 3.329736 3.845199 4.194933 14 C 2.497449 3.305013 1.587852 2.206854 2.228482 15 H 2.807859 3.337749 2.200350 3.097999 2.501442 16 H 3.444111 4.230273 2.203820 2.481312 2.568964 11 12 13 14 15 11 C 0.000000 12 H 1.101166 0.000000 13 H 1.102812 1.769895 0.000000 14 C 1.547311 2.198250 2.194042 0.000000 15 H 2.194052 2.927612 2.325098 1.102812 0.000000 16 H 2.198237 2.339352 2.927896 1.101170 1.769892 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736863 4.5252016 2.7019144 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8572659795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= 0.000334 0.000000 0.000500 Rot= 1.000000 0.000000 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400513957186E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015888812 0.002833471 -0.010336325 2 1 0.000229660 -0.001029564 -0.000538098 3 1 -0.001222480 0.000110667 -0.001344383 4 6 -0.002312734 0.000276120 -0.000585267 5 1 0.001213158 -0.000487231 0.002650287 6 6 -0.002302096 -0.000274397 -0.000577144 7 1 0.001214737 0.000490110 0.002652284 8 6 -0.015876071 -0.002856480 -0.010332215 9 1 0.000227178 0.001029354 -0.000538297 10 1 -0.001221803 -0.000112554 -0.001343548 11 6 0.017386188 -0.001117929 0.009691303 12 1 0.000351757 0.000802700 0.000069360 13 1 0.000231876 0.000992396 0.000393730 14 6 0.017382561 0.001138844 0.009677424 15 1 0.000233135 -0.000994596 0.000392287 16 1 0.000353745 -0.000800910 0.000068603 ------------------------------------------------------------------- Cartesian Forces: Max 0.017386188 RMS 0.005721236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005009960 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65732 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102912 -1.342821 0.418443 2 1 0 0.167888 -1.131468 1.506335 3 1 0 0.136072 -2.439386 0.318293 4 6 0 1.237288 -0.668979 -0.305632 5 1 0 1.953027 -1.285598 -0.831391 6 6 0 1.236104 0.670959 -0.305776 7 1 0 1.950729 1.288717 -0.831720 8 6 0 0.100713 1.343014 0.418375 9 1 0 0.166262 1.131903 1.506283 10 1 0 0.132071 2.439622 0.318090 11 6 0 -1.236136 -0.774653 -0.137190 12 1 0 -2.077101 -1.163002 0.461140 13 1 0 -1.384292 -1.152003 -1.165134 14 6 0 -1.237540 0.772637 -0.136875 15 1 0 -1.386878 1.150146 -1.164587 16 1 0 -2.078927 1.159205 0.462020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110135 0.000000 3 H 1.101628 1.767231 0.000000 4 C 1.505044 2.154237 2.176304 0.000000 5 H 2.233448 2.945410 2.440148 1.081168 0.000000 6 C 2.421555 2.770122 3.357645 1.339939 2.149038 7 H 3.449975 3.808191 4.302820 2.149033 2.574316 8 C 2.685836 2.703929 3.783889 2.421591 3.450012 9 H 2.704009 2.263371 3.763819 2.770074 3.808092 10 H 3.783886 3.763760 4.879009 3.357668 4.302843 11 C 1.557110 2.190839 2.204939 2.481404 3.303595 12 H 2.187833 2.476571 2.558847 3.437611 4.234099 13 H 2.180803 3.089730 2.483831 2.800845 3.356625 14 C 2.565220 2.881143 3.522936 2.869061 3.859845 15 H 3.307619 3.841469 4.171696 3.306549 4.147148 16 H 3.320008 3.374308 4.228089 3.863784 4.889441 6 7 8 9 10 6 C 0.000000 7 H 1.081171 0.000000 8 C 1.505047 2.233437 0.000000 9 H 2.154204 2.945365 1.110139 0.000000 10 H 2.176297 2.440115 1.101630 1.767230 0.000000 11 C 2.868830 3.859530 2.565216 2.881437 3.522901 12 H 3.863794 4.889358 3.320364 3.375143 4.228451 13 H 3.305777 4.146160 3.307242 3.841472 4.171220 14 C 2.481488 3.303665 1.557098 2.190821 2.204918 15 H 2.801288 3.357026 2.180801 3.089680 2.483603 16 H 3.437634 4.234225 2.187812 2.476308 2.559041 11 12 13 14 15 11 C 0.000000 12 H 1.102740 0.000000 13 H 1.104994 1.767730 0.000000 14 C 1.547291 2.192985 2.187028 0.000000 15 H 2.187034 2.910335 2.302150 1.104992 0.000000 16 H 2.192979 2.322208 2.910641 1.102743 1.767729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972697 4.5841181 2.7155742 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1559690232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.165638104883E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=8.07D-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 -0.004784977 -0.001781341 -0.005700221 2 1 0.000159542 -0.001036196 -0.000374943 3 1 -0.000624302 -0.000132454 -0.001187747 4 6 -0.000909430 -0.000043989 0.000580049 5 1 0.000731342 -0.000037612 0.001786064 6 6 -0.000900542 0.000047326 0.000587063 7 1 0.000732958 0.000039191 0.001787930 8 6 -0.004784383 0.001774577 -0.005700171 9 1 0.000157423 0.001036247 -0.000375011 10 1 -0.000624540 0.000131408 -0.001187463 11 6 0.005272114 0.000925700 0.004432330 12 1 0.000193739 0.000369415 0.000235204 13 1 -0.000045358 0.000540290 0.000229076 14 6 0.005275824 -0.000922036 0.004425113 15 1 -0.000044177 -0.000542000 0.000228285 16 1 0.000194766 -0.000368525 0.000234441 ------------------------------------------------------------------- Cartesian Forces: Max 0.005700221 RMS 0.002192357 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 = 0.000006312 at pt 33 Maximum DWI gradient std dev = 0.014457972 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91524 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097379 -1.350893 0.406079 2 1 0 0.172090 -1.165133 1.498730 3 1 0 0.125001 -2.446393 0.281515 4 6 0 1.237029 -0.668846 -0.301890 5 1 0 1.975798 -1.285866 -0.794834 6 6 0 1.235867 0.670835 -0.302017 7 1 0 1.973550 1.289037 -0.795114 8 6 0 0.095173 1.351077 0.406009 9 1 0 0.170398 1.165576 1.498673 10 1 0 0.120981 2.446609 0.281312 11 6 0 -1.231353 -0.772910 -0.129216 12 1 0 -2.073668 -1.157395 0.471168 13 1 0 -1.391773 -1.142499 -1.159626 14 6 0 -1.232746 0.770891 -0.128915 15 1 0 -1.394327 1.140593 -1.159100 16 1 0 -2.075471 1.153616 0.472024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110844 0.000000 3 H 1.102905 1.767896 0.000000 4 C 1.505062 2.150030 2.176383 0.000000 5 H 2.230444 2.920339 2.435323 1.081429 0.000000 6 C 2.425889 2.783000 3.360304 1.339681 2.149197 7 H 3.454288 3.811814 4.304613 2.149194 2.574904 8 C 2.701971 2.744316 3.799628 2.425912 3.454309 9 H 2.744396 2.330710 3.811805 2.782955 3.811721 10 H 3.799624 3.811745 4.893003 3.360319 4.304626 11 C 1.544712 2.184880 2.192930 2.476602 3.315418 12 H 2.180625 2.469691 2.555706 3.434679 4.244697 13 H 2.170814 3.084321 2.465285 2.805470 3.390305 14 C 2.560745 2.893265 3.516084 2.864010 3.868909 15 H 3.298859 3.851505 4.153335 3.306495 4.168709 16 H 3.316352 3.388548 4.223557 3.859141 4.895793 6 7 8 9 10 6 C 0.000000 7 H 1.081431 0.000000 8 C 1.505063 2.230437 0.000000 9 H 2.149995 2.920284 1.110848 0.000000 10 H 2.176376 2.435298 1.102907 1.767895 0.000000 11 C 2.863815 3.868649 2.560754 2.893555 3.516055 12 H 3.859180 4.895761 3.316708 3.389365 4.223905 13 H 3.305778 4.167809 3.298507 3.851512 4.152881 14 C 2.476696 3.315513 1.544709 2.184864 2.192918 15 H 2.805919 3.390739 2.170824 3.084274 2.465080 16 H 3.434702 4.244826 2.180606 2.469429 2.555896 11 12 13 14 15 11 C 0.000000 12 H 1.103533 0.000000 13 H 1.106380 1.767681 0.000000 14 C 1.543802 2.187588 2.179155 0.000000 15 H 2.179154 2.898281 2.283094 1.106377 0.000000 16 H 2.187585 2.311012 2.898598 1.103536 1.767680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963260 4.6134900 2.7083809 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165618428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= 0.000491 0.000000 0.000345 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.588304819047E-03 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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 -0.000437823 -0.003137605 -0.003417092 2 1 0.000069773 -0.000932642 -0.000337004 3 1 -0.000154927 -0.000055516 -0.000940496 4 6 0.000617711 -0.000144928 0.001528029 5 1 0.000259582 0.000240113 0.000835768 6 6 0.000623128 0.000149156 0.001533254 7 1 0.000260598 -0.000239830 0.000837376 8 6 -0.000442295 0.003137080 -0.003417643 9 1 0.000067933 0.000932915 -0.000337038 10 1 -0.000155269 0.000055147 -0.000940617 11 6 -0.000130297 0.000306141 0.001847019 12 1 0.000075756 0.000070637 0.000304757 13 1 -0.000302301 0.000149301 0.000178201 14 6 -0.000126333 -0.000309148 0.001843582 15 1 -0.000301404 -0.000150559 0.000177837 16 1 0.000076168 -0.000070262 0.000304067 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417643 RMS 0.001135682 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 = 0.000000296 at pt 82 Maximum DWI gradient std dev = 0.029667029 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25033 NET REACTION COORDINATE UP TO THIS POINT = 4.16557 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096166 -1.361692 0.393639 2 1 0 0.174279 -1.203497 1.490367 3 1 0 0.120635 -2.454372 0.240844 4 6 0 1.239831 -0.668723 -0.295295 5 1 0 1.993344 -1.281904 -0.770751 6 6 0 1.238684 0.670725 -0.295403 7 1 0 1.991139 1.285113 -0.770983 8 6 0 0.093943 1.361876 0.393569 9 1 0 0.172512 1.203954 1.490309 10 1 0 0.116591 2.454577 0.240634 11 6 0 -1.233167 -0.772412 -0.123071 12 1 0 -2.070658 -1.155235 0.485767 13 1 0 -1.407549 -1.138583 -1.152882 14 6 0 -1.234546 0.770382 -0.122782 15 1 0 -1.410067 1.136623 -1.152371 16 1 0 -2.072444 1.151471 0.486590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110829 0.000000 3 H 1.103582 1.768862 0.000000 4 C 1.504262 2.147085 2.174531 0.000000 5 H 2.227432 2.903067 2.430030 1.081588 0.000000 6 C 2.431223 2.799043 3.362116 1.339448 2.146678 7 H 3.457288 3.822023 4.301897 2.146675 2.567017 8 C 2.723569 2.791157 3.819396 2.431239 3.457302 9 H 2.791246 2.407452 3.866161 2.799012 3.821952 10 H 3.819390 3.866092 4.908950 3.362125 4.301905 11 C 1.543168 2.184015 2.189566 2.481154 3.330081 12 H 2.178587 2.459938 2.559201 3.435999 4.255701 13 H 2.168563 3.081098 2.451351 2.822206 3.425294 14 C 2.565780 2.912600 3.516785 2.867634 3.879564 15 H 3.301585 3.869157 4.144797 3.319007 4.192625 16 H 3.320768 3.406055 4.227539 3.859484 4.902331 6 7 8 9 10 6 C 0.000000 7 H 1.081590 0.000000 8 C 1.504262 2.227426 0.000000 9 H 2.147050 2.903004 1.110833 0.000000 10 H 2.174525 2.430009 1.103584 1.768861 0.000000 11 C 2.867471 3.879348 2.565799 2.912894 3.516758 12 H 3.859547 4.902337 3.321121 3.406860 4.227871 13 H 3.318346 4.191805 3.301255 3.869178 4.144356 14 C 2.481249 3.330189 1.543168 2.184001 2.189556 15 H 2.822647 3.425741 2.168574 3.081046 2.451152 16 H 3.436015 4.255826 2.178568 2.459682 2.559385 11 12 13 14 15 11 C 0.000000 12 H 1.103916 0.000000 13 H 1.106797 1.767813 0.000000 14 C 1.542795 2.185730 2.176048 0.000000 15 H 2.176044 2.893526 2.275208 1.106795 0.000000 16 H 2.185727 2.306707 2.893839 1.103918 1.767811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809676 4.6164918 2.6887277 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095638964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137653306865E-03 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 -0.000190655 -0.002408473 -0.002750703 2 1 0.000014550 -0.000741728 -0.000326700 3 1 -0.000065651 0.000061572 -0.000736877 4 6 0.000769789 -0.000062046 0.001576080 5 1 0.000217157 0.000129698 0.000456723 6 6 0.000772655 0.000065025 0.001579917 7 1 0.000217690 -0.000129396 0.000457729 8 6 -0.000194432 0.002408392 -0.002750431 9 1 0.000013045 0.000741972 -0.000326816 10 1 -0.000065707 -0.000061876 -0.000736990 11 6 -0.000517095 -0.000003203 0.001323852 12 1 0.000087148 0.000042791 0.000276086 13 1 -0.000316004 0.000064322 0.000180840 14 6 -0.000514542 0.000000678 0.001321332 15 1 -0.000315288 -0.000065307 0.000180480 16 1 0.000087341 -0.000042419 0.000275478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750703 RMS 0.000917675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025169157 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26061 NET REACTION COORDINATE UP TO THIS POINT = 4.42618 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095189 -1.371961 0.380595 2 1 0 0.175351 -1.242026 1.480906 3 1 0 0.117383 -2.460884 0.199251 4 6 0 1.243644 -0.668565 -0.287859 5 1 0 2.009563 -1.277998 -0.749238 6 6 0 1.242509 0.670579 -0.287951 7 1 0 2.007390 1.281241 -0.749428 8 6 0 0.092948 1.372143 0.380527 9 1 0 0.173507 1.242496 1.480847 10 1 0 0.113319 2.461079 0.199035 11 6 0 -1.235926 -0.772223 -0.117035 12 1 0 -2.066976 -1.153183 0.502397 13 1 0 -1.426214 -1.136036 -1.145102 14 6 0 -1.237294 0.770182 -0.116757 15 1 0 -1.428693 1.134020 -1.144606 16 1 0 -2.068749 1.149436 0.503184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110853 0.000000 3 H 1.104143 1.769636 0.000000 4 C 1.503511 2.144444 2.172130 0.000000 5 H 2.224900 2.887762 2.424705 1.082085 0.000000 6 C 2.436240 2.815269 3.362935 1.339144 2.144320 7 H 3.460194 3.833750 4.298327 2.144317 2.559239 8 C 2.744105 2.837518 3.837389 2.436254 3.460206 9 H 2.837618 2.484523 3.919268 2.815257 3.833702 10 H 3.837380 3.919187 4.921964 3.362941 4.298331 11 C 1.542461 2.183079 2.187021 2.487608 3.344949 12 H 2.176616 2.448143 2.563866 3.437960 4.266186 13 H 2.167505 3.077688 2.438278 2.842804 3.461419 14 C 2.571312 2.932077 3.517783 2.873034 3.890649 15 H 3.305812 3.887399 4.137589 3.335374 4.218501 16 H 3.324921 3.422136 4.231543 3.860418 4.908525 6 7 8 9 10 6 C 0.000000 7 H 1.082087 0.000000 8 C 1.503511 2.224893 0.000000 9 H 2.144412 2.887691 1.110857 0.000000 10 H 2.172122 2.424686 1.104144 1.769636 0.000000 11 C 2.872896 3.890467 2.571338 2.932375 3.517755 12 H 3.860499 4.908559 3.325267 3.422924 4.231856 13 H 3.334764 4.217751 3.305505 3.887433 4.137161 14 C 2.487700 3.345061 1.542464 2.183067 2.187010 15 H 2.843230 3.461865 2.167516 3.077632 2.438085 16 H 3.437969 4.266300 2.176598 2.447897 2.564047 11 12 13 14 15 11 C 0.000000 12 H 1.104297 0.000000 13 H 1.107020 1.767802 0.000000 14 C 1.542405 2.184274 2.174132 0.000000 15 H 2.174126 2.889866 2.270058 1.107017 0.000000 16 H 2.184271 2.302620 2.890170 1.104299 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664802 4.6144432 2.6679645 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9858631148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = -0.715216645773E-03 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.000134654 -0.001726886 -0.002149152 2 1 0.000000529 -0.000566534 -0.000314889 3 1 -0.000045265 0.000123947 -0.000555458 4 6 0.000644457 -0.000059058 0.001279082 5 1 0.000156152 0.000088434 0.000344463 6 6 0.000645879 0.000061098 0.001281633 7 1 0.000156423 -0.000088207 0.000345087 8 6 -0.000137515 0.001726756 -0.002148683 9 1 -0.000000645 0.000566662 -0.000315010 10 1 -0.000045138 -0.000124214 -0.000555481 11 6 -0.000456095 -0.000028134 0.001009970 12 1 0.000091077 0.000038363 0.000214104 13 1 -0.000256253 0.000046008 0.000171506 14 6 -0.000454388 0.000026480 0.001008041 15 1 -0.000255692 -0.000046724 0.000171152 16 1 0.000091129 -0.000037990 0.000213634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149152 RMS 0.000705731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033001599 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68745 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094215 -1.381559 0.367290 2 1 0 0.176161 -1.280095 1.470529 3 1 0 0.114286 -2.465958 0.157619 4 6 0 1.247710 -0.668398 -0.280240 5 1 0 2.025455 -1.274427 -0.727357 6 6 0 1.246582 0.670423 -0.280317 7 1 0 2.023305 1.277704 -0.727515 8 6 0 0.091957 1.381740 0.367225 9 1 0 0.174240 1.280573 1.470470 10 1 0 0.110207 2.466143 0.157400 11 6 0 -1.238876 -0.772029 -0.110970 12 1 0 -2.062833 -1.151128 0.519638 13 1 0 -1.445633 -1.133831 -1.136747 14 6 0 -1.240235 0.769979 -0.110704 15 1 0 -1.448075 1.131762 -1.136266 16 1 0 -2.064595 1.147401 0.520386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110921 0.000000 3 H 1.104665 1.770263 0.000000 4 C 1.502812 2.141864 2.169698 0.000000 5 H 2.222479 2.872389 2.419813 1.082622 0.000000 6 C 2.440897 2.831216 3.363148 1.338821 2.142178 7 H 3.462899 3.845214 4.294510 2.142175 2.552132 8 C 2.763300 2.882661 3.853467 2.440910 3.462910 9 H 2.882769 2.560669 3.970348 2.831221 3.845187 10 H 3.853456 3.970258 4.932102 3.363151 4.294511 11 C 1.541879 2.182109 2.184625 2.494494 3.359791 12 H 2.174665 2.435964 2.568985 3.439844 4.276014 13 H 2.166709 3.074003 2.425550 2.864319 3.497973 14 C 2.576500 2.951149 3.518240 2.878809 3.901870 15 H 3.310003 3.905198 4.130218 3.352702 4.245275 16 H 3.328595 3.437513 4.235031 3.861282 4.914328 6 7 8 9 10 6 C 0.000000 7 H 1.082624 0.000000 8 C 1.502811 2.222472 0.000000 9 H 2.141835 2.872314 1.110925 0.000000 10 H 2.169690 2.419794 1.104667 1.770262 0.000000 11 C 2.878689 3.901713 2.576531 2.951445 3.518211 12 H 3.861374 4.914381 3.328929 3.438277 4.235324 13 H 3.352138 4.244585 3.309715 3.905242 4.129802 14 C 2.494582 3.359901 1.541883 2.182099 2.184615 15 H 2.864727 3.498408 2.166720 3.073943 2.425364 16 H 3.439845 4.276116 2.174648 2.435730 2.569164 11 12 13 14 15 11 C 0.000000 12 H 1.104666 0.000000 13 H 1.107189 1.767723 0.000000 14 C 1.542009 2.182808 2.172429 0.000000 15 H 2.172421 2.886439 2.265594 1.107186 0.000000 16 H 2.182805 2.298530 2.886733 1.104668 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537241 4.6108862 2.6477934 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652847693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = -0.115090406476E-02 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090361 -0.001209576 -0.001583051 2 1 -0.000004995 -0.000418169 -0.000293848 3 1 -0.000031568 0.000160611 -0.000395180 4 6 0.000468326 -0.000067499 0.000958190 5 1 0.000090777 0.000069962 0.000268391 6 6 0.000468967 0.000068874 0.000959718 7 1 0.000090907 -0.000069844 0.000268765 8 6 -0.000092407 0.001209394 -0.001582633 9 1 -0.000005862 0.000418190 -0.000293931 10 1 -0.000031331 -0.000160794 -0.000395142 11 6 -0.000331174 -0.000039485 0.000744927 12 1 0.000084751 0.000031275 0.000149826 13 1 -0.000185518 0.000036162 0.000150629 14 6 -0.000330115 0.000038480 0.000743526 15 1 -0.000185113 -0.000036640 0.000150306 16 1 0.000084718 -0.000030941 0.000149507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583051 RMS 0.000516541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045012419 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.94875 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093247 -1.390735 0.353843 2 1 0 0.176875 -1.318130 1.459331 3 1 0 0.111286 -2.469834 0.115882 4 6 0 1.251742 -0.668228 -0.272526 5 1 0 2.040897 -1.271072 -0.704987 6 6 0 1.250620 0.670263 -0.272592 7 1 0 2.038765 1.274381 -0.705121 8 6 0 0.090972 1.390913 0.353782 9 1 0 0.174878 1.318613 1.459271 10 1 0 0.107195 2.470008 0.115665 11 6 0 -1.241785 -0.771834 -0.104866 12 1 0 -2.058301 -1.149123 0.537019 13 1 0 -1.465137 -1.131746 -1.127995 14 6 0 -1.243135 0.769778 -0.104611 15 1 0 -1.467544 1.129625 -1.127529 16 1 0 -2.060055 1.145418 0.537730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111021 0.000000 3 H 1.105172 1.770756 0.000000 4 C 1.502153 2.139402 2.167322 0.000000 5 H 2.220086 2.856758 2.415421 1.083148 0.000000 6 C 2.445331 2.847138 3.362916 1.338492 2.140160 7 H 3.465442 3.856501 4.290497 2.140157 2.545453 8 C 2.781648 2.927206 3.868123 2.445344 3.465452 9 H 2.927319 2.636744 4.020083 2.847155 3.856489 10 H 3.868108 4.019986 4.939844 3.362916 4.290495 11 C 1.541350 2.181225 2.182369 2.501303 3.374224 12 H 2.172807 2.423889 2.574634 3.441367 4.284960 13 H 2.165982 3.070048 2.413051 2.885846 3.534208 14 C 2.581455 2.970135 3.518260 2.884522 3.912849 15 H 3.314023 3.922686 4.122485 3.370137 4.272125 16 H 3.332056 3.452865 4.238245 3.861842 4.919510 6 7 8 9 10 6 C 0.000000 7 H 1.083149 0.000000 8 C 1.502152 2.220079 0.000000 9 H 2.139375 2.856680 1.111024 0.000000 10 H 2.167313 2.415404 1.105174 1.770754 0.000000 11 C 2.884416 3.912711 2.581487 2.970425 3.518227 12 H 3.861942 4.919577 3.332377 3.453601 4.238517 13 H 3.369612 4.271487 3.313751 3.922735 4.122081 14 C 2.501386 3.374330 1.541354 2.181217 2.182360 15 H 2.886233 3.534627 2.165993 3.069984 2.412874 16 H 3.441360 4.285048 2.172791 2.423667 2.574811 11 12 13 14 15 11 C 0.000000 12 H 1.105017 0.000000 13 H 1.107346 1.767602 0.000000 14 C 1.541613 2.181368 2.170805 0.000000 15 H 2.170796 2.883125 2.261373 1.107344 0.000000 16 H 2.181365 2.294542 2.883408 1.105018 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416935 4.6071158 2.6284132 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491888668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146026002733E-02 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049210 -0.000808506 -0.001062756 2 1 -0.000009172 -0.000290584 -0.000272673 3 1 -0.000019931 0.000186828 -0.000253271 4 6 0.000290392 -0.000076889 0.000666036 5 1 0.000031720 0.000056957 0.000196973 6 6 0.000290607 0.000077733 0.000666837 7 1 0.000031782 -0.000056936 0.000197184 8 6 -0.000050554 0.000808354 -0.001062465 9 1 -0.000009769 0.000290544 -0.000272709 10 1 -0.000019624 -0.000186921 -0.000253214 11 6 -0.000200266 -0.000050748 0.000508127 12 1 0.000074983 0.000024492 0.000090826 13 1 -0.000118219 0.000028610 0.000126748 14 6 -0.000199687 0.000050173 0.000507231 15 1 -0.000117956 -0.000028889 0.000126476 16 1 0.000074905 -0.000024218 0.000090649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062756 RMS 0.000351581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.065992553 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21007 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092297 -1.399662 0.340320 2 1 0 0.177510 -1.356467 1.447338 3 1 0 0.108396 -2.472641 0.073942 4 6 0 1.255586 -0.668059 -0.264723 5 1 0 2.055684 -1.267847 -0.682361 6 6 0 1.254468 0.670103 -0.264780 7 1 0 2.053565 1.271186 -0.682475 8 6 0 0.090006 1.399837 0.340262 9 1 0 0.175438 1.356949 1.447277 10 1 0 0.104297 2.472804 0.073728 11 6 0 -1.244521 -0.771652 -0.098733 12 1 0 -2.053388 -1.147163 0.554348 13 1 0 -1.484426 -1.129711 -1.118932 14 6 0 -1.245863 0.769589 -0.098488 15 1 0 -1.486802 1.127542 -1.118479 16 1 0 -2.055134 1.143479 0.555026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111133 0.000000 3 H 1.105668 1.771112 0.000000 4 C 1.501520 2.137126 2.165007 0.000000 5 H 2.217688 2.840952 2.411525 1.083662 0.000000 6 C 2.449635 2.863245 3.362299 1.338163 2.138217 7 H 3.467868 3.867848 4.286267 2.138214 2.539033 8 C 2.799499 2.971613 3.881668 2.449649 3.467879 9 H 2.971728 2.713417 4.068944 2.863272 3.867846 10 H 3.881650 4.068843 4.945447 3.362297 4.286263 11 C 1.540859 2.180485 2.180267 2.507752 3.387946 12 H 2.171067 2.412084 2.580890 3.442344 4.292842 13 H 2.165259 3.065810 2.400727 2.906968 3.569602 14 C 2.586286 2.989262 3.517926 2.889934 3.923298 15 H 3.317892 3.940007 4.114345 3.387296 4.298522 16 H 3.335435 3.468523 4.241300 3.861933 4.923865 6 7 8 9 10 6 C 0.000000 7 H 1.083663 0.000000 8 C 1.501519 2.217680 0.000000 9 H 2.137102 2.840873 1.111135 0.000000 10 H 2.164997 2.411509 1.105669 1.771110 0.000000 11 C 2.889839 3.923175 2.586318 2.989544 3.517889 12 H 3.862038 4.923942 3.335742 3.469232 4.241552 13 H 3.386805 4.297927 3.317634 3.940058 4.113951 14 C 2.507829 3.388047 1.540863 2.180477 2.180259 15 H 2.907337 3.570003 2.165269 3.065742 2.400558 16 H 3.442330 4.292916 2.171053 2.411874 2.581065 11 12 13 14 15 11 C 0.000000 12 H 1.105346 0.000000 13 H 1.107505 1.767452 0.000000 14 C 1.541242 2.179961 2.169230 0.000000 15 H 2.169221 2.879870 2.257254 1.107503 0.000000 16 H 2.179959 2.290642 2.880144 1.105348 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296698 4.6038797 2.6098829 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6377446342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = -0.165841580349E-02 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013385 -0.000482851 -0.000597724 2 1 -0.000012767 -0.000177355 -0.000252961 3 1 -0.000010109 0.000206367 -0.000127044 4 6 0.000135177 -0.000085418 0.000405841 5 1 -0.000016723 0.000045885 0.000130978 6 6 0.000135174 0.000085834 0.000406190 7 1 -0.000016693 -0.000045945 0.000131080 8 6 -0.000014139 0.000482787 -0.000597590 9 1 -0.000013128 0.000177297 -0.000252967 10 1 -0.000009754 -0.000206393 -0.000126997 11 6 -0.000086869 -0.000060712 0.000298777 12 1 0.000063750 0.000018551 0.000039200 13 1 -0.000058844 0.000022243 0.000102956 14 6 -0.000086648 0.000060421 0.000298360 15 1 -0.000058704 -0.000022361 0.000102754 16 1 0.000063662 -0.000018349 0.000039147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597724 RMS 0.000211713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109106074 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.47139 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091370 -1.408393 0.326744 2 1 0 0.178058 -1.395173 1.434524 3 1 0 0.105626 -2.474398 0.031791 4 6 0 1.259195 -0.667893 -0.256830 5 1 0 2.069754 -1.264722 -0.659579 6 6 0 1.258079 0.669945 -0.256881 7 1 0 2.067645 1.268088 -0.659681 8 6 0 0.089063 1.408566 0.326687 9 1 0 0.175915 1.395657 1.434460 10 1 0 0.101521 2.474551 0.031578 11 6 0 -1.247042 -0.771486 -0.092578 12 1 0 -2.048097 -1.145241 0.571569 13 1 0 -1.503405 -1.127705 -1.109589 14 6 0 -1.248380 0.769419 -0.092339 15 1 0 -1.505760 1.125496 -1.109141 16 1 0 -2.049834 1.141573 0.572228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111245 0.000000 3 H 1.106149 1.771336 0.000000 4 C 1.500904 2.135057 2.162749 0.000000 5 H 2.215283 2.825031 2.408134 1.084167 0.000000 6 C 2.453837 2.879584 3.361304 1.337838 2.136332 7 H 3.470195 3.879329 4.281805 2.136330 2.532811 8 C 2.816960 3.015986 3.894181 2.453850 3.470205 9 H 3.016104 2.790831 4.117007 2.879618 3.879336 10 H 3.894160 4.116901 4.948951 3.361301 4.281799 11 C 1.540399 2.179893 2.178322 2.513749 3.400869 12 H 2.169449 2.400609 2.587768 3.442715 4.299616 13 H 2.164520 3.061269 2.388579 2.927556 3.603991 14 C 2.591029 3.008570 3.517256 2.894971 3.933129 15 H 3.321624 3.957176 4.105792 3.404064 4.324297 16 H 3.338764 3.484556 4.244210 3.861499 4.927333 6 7 8 9 10 6 C 0.000000 7 H 1.084168 0.000000 8 C 1.500903 2.215275 0.000000 9 H 2.135035 2.824951 1.111247 0.000000 10 H 2.162739 2.408119 1.106150 1.771334 0.000000 11 C 2.894883 3.933017 2.591059 3.008848 3.517214 12 H 3.861609 4.927420 3.339064 3.485251 4.244448 13 H 3.403593 4.323730 3.321373 3.957229 4.105399 14 C 2.513822 3.400966 1.540404 2.179886 2.178316 15 H 2.927913 3.604382 2.164530 3.061196 2.388418 16 H 3.442694 4.299679 2.169437 2.400408 2.587945 11 12 13 14 15 11 C 0.000000 12 H 1.105655 0.000000 13 H 1.107666 1.767282 0.000000 14 C 1.540906 2.178588 2.167698 0.000000 15 H 2.167689 2.876658 2.253203 1.107665 0.000000 16 H 2.178586 2.286814 2.876928 1.105656 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174430 4.6014145 2.5922091 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5310182593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = -0.175957832732E-02 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016572 -0.000211685 -0.000190652 2 1 -0.000015786 -0.000075393 -0.000233858 3 1 -0.000001998 0.000219691 -0.000015247 4 6 0.000011375 -0.000092947 0.000175850 5 1 -0.000055094 0.000036384 0.000072273 6 6 0.000011246 0.000093036 0.000175902 7 1 -0.000055075 -0.000036507 0.000072310 8 6 0.000016292 0.000211741 -0.000190667 9 1 -0.000015945 0.000075343 -0.000233894 10 1 -0.000001619 -0.000219718 -0.000015220 11 6 0.000001410 -0.000068628 0.000115955 12 1 0.000052069 0.000013479 -0.000004982 13 1 -0.000008440 0.000016734 0.000080636 14 6 0.000001355 0.000068570 0.000115990 15 1 -0.000008397 -0.000016736 0.000080561 16 1 0.000052033 -0.000013364 -0.000004958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233894 RMS 0.000105632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227790892 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.73273 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371452 -1.414835 0.518554 2 1 0 0.024438 -1.036181 1.475300 3 1 0 0.246805 -2.483726 0.408885 4 6 0 1.232662 -0.710416 -0.278431 5 1 0 1.815948 -1.218812 -1.046154 6 6 0 1.231336 0.712344 -0.278646 7 1 0 1.813343 1.221568 -1.046791 8 6 0 0.369131 1.415455 0.518456 9 1 0 0.023384 1.036483 1.475542 10 1 0 0.242511 2.484084 0.408450 11 6 0 -1.498645 -0.684779 -0.256475 12 1 0 -1.999129 -1.251576 0.519041 13 1 0 -1.308067 -1.246533 -1.163380 14 6 0 -1.499940 0.682390 -0.256056 15 1 0 -1.310576 1.245076 -1.162644 16 1 0 -2.001426 1.247718 0.519887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085891 0.000000 3 H 1.081708 1.811650 0.000000 4 C 1.368603 2.154414 2.142183 0.000000 5 H 2.138528 3.098482 2.485831 1.089994 0.000000 6 C 2.428954 2.755043 3.414215 1.422760 2.158750 7 H 3.388212 3.828649 4.278112 2.158733 2.440382 8 C 2.830292 2.654220 3.902638 2.429000 3.388310 9 H 2.654419 2.072664 3.685044 2.755074 3.828654 10 H 3.902605 3.684833 4.967812 3.414240 4.278202 11 C 2.151956 2.332875 2.593359 2.731516 3.448957 12 H 2.376197 2.248477 2.564088 3.372431 4.123799 13 H 2.382858 2.963520 2.533829 2.743331 3.126337 14 C 2.915559 2.876596 3.676623 3.067169 3.903067 15 H 3.568021 3.734319 4.335793 3.327738 3.982394 16 H 3.566475 3.198927 4.357814 3.864056 4.807141 6 7 8 9 10 6 C 0.000000 7 H 1.089995 0.000000 8 C 1.368625 2.138537 0.000000 9 H 2.154389 3.098447 1.085898 0.000000 10 H 2.142181 2.485796 1.081713 1.811699 0.000000 11 C 3.066796 3.902310 2.915491 2.877359 3.676335 12 H 3.863832 4.806581 3.566751 3.200105 4.358021 13 H 3.326939 3.980995 3.567597 3.734814 4.335026 14 C 2.731534 3.448741 2.151901 2.333309 2.593030 15 H 2.743460 3.126154 2.382549 2.963610 2.532895 16 H 3.372689 4.124031 2.376485 2.248944 2.564425 11 12 13 14 15 11 C 0.000000 12 H 1.083130 0.000000 13 H 1.083681 1.818827 0.000000 14 C 1.367170 2.142473 2.140280 0.000000 15 H 2.140293 3.087951 2.491611 1.083686 0.000000 16 H 2.142445 2.499295 3.087948 1.083131 1.818844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833386 3.8274775 2.4373517 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9256148493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= -0.000869 -0.000001 -0.002915 Rot= 0.999999 -0.000001 0.001452 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111875965686 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.71D-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=4.42D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-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 0.010108374 -0.003784138 0.003816864 2 1 -0.000478923 0.000061226 -0.000606303 3 1 0.000418967 -0.000209807 0.000273657 4 6 -0.000161894 -0.002610038 0.000637338 5 1 -0.000235418 0.000162254 -0.000294553 6 6 -0.000172068 0.002622325 0.000647171 7 1 -0.000230840 -0.000162224 -0.000290525 8 6 0.010116731 0.003794447 0.003800403 9 1 -0.000495297 -0.000063422 -0.000619208 10 1 0.000420046 0.000210155 0.000279951 11 6 -0.010453752 0.002433306 -0.004168270 12 1 0.000443039 -0.000020042 0.000053052 13 1 0.000356352 -0.000024398 0.000290418 14 6 -0.010437496 -0.002455259 -0.004164305 15 1 0.000352500 0.000022285 0.000290706 16 1 0.000449677 0.000023332 0.000053603 ------------------------------------------------------------------- Cartesian Forces: Max 0.010453752 RMS 0.003368665 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 = 0.000022341 at pt 20 Maximum DWI gradient std dev = 0.032132916 at pt 22 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388623 -1.420885 0.524296 2 1 0 0.014479 -1.034264 1.467172 3 1 0 0.256097 -2.488446 0.414494 4 6 0 1.232087 -0.715076 -0.277050 5 1 0 1.812091 -1.216226 -1.052223 6 6 0 1.230765 0.717016 -0.277251 7 1 0 1.809593 1.218993 -1.052769 8 6 0 0.386298 1.421534 0.524175 9 1 0 0.013180 1.034484 1.467288 10 1 0 0.251851 2.488834 0.414146 11 6 0 -1.515970 -0.679750 -0.263353 12 1 0 -1.992683 -1.253629 0.521579 13 1 0 -1.301433 -1.248620 -1.160198 14 6 0 -1.517241 0.677322 -0.262936 15 1 0 -1.303969 1.247145 -1.159480 16 1 0 -1.994907 1.249809 0.522435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085576 0.000000 3 H 1.081346 1.811397 0.000000 4 C 1.360791 2.150991 2.139073 0.000000 5 H 2.133907 3.100302 2.488156 1.090160 0.000000 6 C 2.433578 2.754877 3.421035 1.432093 2.162394 7 H 3.387513 3.827493 4.279173 2.162378 2.435220 8 C 2.842419 2.656772 3.913685 2.433603 3.387579 9 H 2.656883 2.068749 3.684891 2.754889 3.827494 10 H 3.913661 3.684756 4.977282 3.421061 4.279259 11 C 2.190239 2.337236 2.621274 2.748318 3.462096 12 H 2.387175 2.229567 2.567733 3.365559 4.117591 13 H 2.392381 2.946294 2.538252 2.735570 3.115564 14 C 2.941857 2.875581 3.691304 3.081846 3.910619 15 H 3.580273 3.720542 4.343482 3.325744 3.973604 16 H 3.579640 3.185458 4.364999 3.861792 4.801469 6 7 8 9 10 6 C 0.000000 7 H 1.090160 0.000000 8 C 1.360792 2.133903 0.000000 9 H 2.150981 3.100295 1.085581 0.000000 10 H 2.139075 2.488151 1.081347 1.811410 0.000000 11 C 3.081510 3.909958 2.941805 2.876112 3.691087 12 H 3.861631 4.801014 3.579952 3.186426 4.365261 13 H 3.324959 3.972296 3.579842 3.720814 4.342788 14 C 2.748330 3.461945 2.190172 2.337398 2.621011 15 H 2.735735 3.115517 2.392093 2.946187 2.537453 16 H 3.365758 4.117819 2.387389 2.229691 2.568040 11 12 13 14 15 11 C 0.000000 12 H 1.082918 0.000000 13 H 1.083499 1.818303 0.000000 14 C 1.357073 2.137775 2.135627 0.000000 15 H 2.135629 3.090979 2.495766 1.083500 0.000000 16 H 2.137765 2.503439 3.091004 1.082919 1.818307 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606215 3.7812947 2.4149634 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312744837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= 0.000347 0.000000 -0.000121 Rot= 1.000000 -0.000001 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109541368774 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015331010 -0.005877224 0.005799860 2 1 -0.000628592 0.000049452 -0.000716621 3 1 0.000832021 -0.000401652 0.000504212 4 6 -0.000034140 -0.003468829 0.000848718 5 1 -0.000279688 0.000219138 -0.000432490 6 6 -0.000030550 0.003471477 0.000854098 7 1 -0.000275987 -0.000218985 -0.000429928 8 6 0.015320052 0.005903966 0.005794934 9 1 -0.000632456 -0.000051519 -0.000721574 10 1 0.000833029 0.000403546 0.000505861 11 6 -0.016032217 0.003360755 -0.006367700 12 1 0.000432399 -0.000088212 0.000080047 13 1 0.000377800 -0.000084840 0.000284991 14 6 -0.016024420 -0.003390905 -0.006368070 15 1 0.000378972 0.000085159 0.000284505 16 1 0.000432766 0.000088674 0.000079157 ------------------------------------------------------------------- Cartesian Forces: Max 0.016032217 RMS 0.005113600 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 = 0.000017229 at pt 45 Maximum DWI gradient std dev = 0.020674344 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.52229 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405590 -1.427355 0.530539 2 1 0 0.006687 -1.033648 1.459939 3 1 0 0.268370 -2.494060 0.421565 4 6 0 1.232070 -0.718855 -0.276088 5 1 0 1.809050 -1.213652 -1.057842 6 6 0 1.230751 0.720797 -0.276284 7 1 0 1.806588 1.216419 -1.058359 8 6 0 0.403254 1.428034 0.530412 9 1 0 0.005346 1.033838 1.460032 10 1 0 0.264130 2.494473 0.421229 11 6 0 -1.533697 -0.675942 -0.270375 12 1 0 -1.988867 -1.255433 0.522933 13 1 0 -1.297442 -1.250404 -1.157949 14 6 0 -1.534960 0.673481 -0.269959 15 1 0 -1.299963 1.248932 -1.157230 16 1 0 -1.991097 1.251618 0.523782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085317 0.000000 3 H 1.081002 1.810940 0.000000 4 C 1.354876 2.148127 2.137006 0.000000 5 H 2.130334 3.101635 2.490338 1.090353 0.000000 6 C 2.438527 2.755156 3.427606 1.439652 2.165031 7 H 3.387762 3.826784 4.280648 2.165018 2.430073 8 C 2.855390 2.661046 3.925922 2.438546 3.387819 9 H 2.661132 2.067486 3.686958 2.755158 3.826781 10 H 3.925900 3.686846 4.988535 3.427628 4.280727 11 C 2.228658 2.344082 2.651750 2.766106 3.476088 12 H 2.400633 2.215717 2.576740 3.361664 4.113972 13 H 2.404708 2.932759 2.548198 2.731054 3.108321 14 C 2.969855 2.878109 3.709922 3.097594 3.919749 15 H 3.594438 3.710401 4.354566 3.325625 3.967387 16 H 3.594586 3.176471 4.375585 3.861523 4.797938 6 7 8 9 10 6 C 0.000000 7 H 1.090354 0.000000 8 C 1.354877 2.130333 0.000000 9 H 2.148117 3.101629 1.085318 0.000000 10 H 2.137009 2.490338 1.081004 1.810949 0.000000 11 C 3.097271 3.919114 2.969806 2.878594 3.709720 12 H 3.861369 4.797501 3.594898 3.177389 4.375858 13 H 3.324865 3.966124 3.594017 3.710639 4.353897 14 C 2.766123 3.475960 2.228590 2.344198 2.651505 15 H 2.731209 3.108294 2.404404 2.932602 2.547409 16 H 3.361872 4.114222 2.400851 2.215802 2.577064 11 12 13 14 15 11 C 0.000000 12 H 1.082741 0.000000 13 H 1.083334 1.817542 0.000000 14 C 1.349423 2.134343 2.132200 0.000000 15 H 2.132201 3.093441 2.499337 1.083336 0.000000 16 H 2.134335 2.507052 3.093459 1.082740 1.817546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352399 3.7316395 2.3907720 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4974631102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= 0.000376 0.000000 -0.000094 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106577700639 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017293877 -0.006987047 0.006933599 2 1 -0.000501348 -0.000057736 -0.000661860 3 1 0.001225671 -0.000537679 0.000696906 4 6 0.000419659 -0.003230300 0.000641647 5 1 -0.000231896 0.000234470 -0.000449950 6 6 0.000422591 0.003233384 0.000647539 7 1 -0.000229037 -0.000234482 -0.000447736 8 6 0.017283338 0.007017255 0.006927413 9 1 -0.000504443 0.000055701 -0.000663632 10 1 0.001225777 0.000540050 0.000697660 11 6 -0.018586570 0.002827444 -0.007357175 12 1 0.000204074 -0.000098963 -0.000002435 13 1 0.000177567 -0.000094496 0.000199270 14 6 -0.018581429 -0.002861229 -0.007357781 15 1 0.000178889 0.000094351 0.000199556 16 1 0.000203280 0.000099278 -0.000003021 ------------------------------------------------------------------- Cartesian Forces: Max 0.018586570 RMS 0.005838092 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 = 0.000010738 at pt 45 Maximum DWI gradient std dev = 0.011143019 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78346 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422293 -1.434081 0.537143 2 1 0 0.001585 -1.034546 1.454038 3 1 0 0.283867 -2.500495 0.430045 4 6 0 1.232536 -0.721847 -0.275475 5 1 0 1.806922 -1.211163 -1.062867 6 6 0 1.231219 0.723793 -0.275665 7 1 0 1.804489 1.213929 -1.063361 8 6 0 0.419947 1.434790 0.537010 9 1 0 0.000213 1.034715 1.454118 10 1 0 0.279625 2.500937 0.429715 11 6 0 -1.551693 -0.673223 -0.277480 12 1 0 -1.988207 -1.256963 0.522894 13 1 0 -1.296492 -1.251903 -1.156805 14 6 0 -1.552952 0.670730 -0.277064 15 1 0 -1.298998 1.250429 -1.156082 16 1 0 -1.990450 1.253147 0.523736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085044 0.000000 3 H 1.080680 1.810318 0.000000 4 C 1.350600 2.145749 2.135724 0.000000 5 H 2.127657 3.102458 2.492160 1.090566 0.000000 6 C 2.443653 2.756017 3.433880 1.445640 2.166834 7 H 3.388811 3.826670 4.282464 2.166824 2.425093 8 C 2.868872 2.667130 3.939089 2.443668 3.388860 9 H 2.667199 2.069262 3.691463 2.756015 3.826666 10 H 3.939069 3.691366 5.001433 3.433900 4.282536 11 C 2.266966 2.354014 2.684919 2.784654 3.490917 12 H 2.417040 2.208115 2.591778 3.361091 4.113361 13 H 2.420097 2.923824 2.564100 2.730143 3.105102 14 C 2.999126 2.884660 3.732368 3.114196 3.930363 15 H 3.610603 3.704775 4.369290 3.327763 3.964197 16 H 3.611468 3.172886 4.389889 3.863545 4.796891 6 7 8 9 10 6 C 0.000000 7 H 1.090567 0.000000 8 C 1.350600 2.127657 0.000000 9 H 2.145739 3.102455 1.085044 0.000000 10 H 2.135728 2.492162 1.080681 1.810325 0.000000 11 C 3.113881 3.929747 2.999079 2.885116 3.732176 12 H 3.863392 4.796464 3.611778 3.173765 4.390166 13 H 3.327027 3.962972 3.610193 3.704995 4.368638 14 C 2.784677 3.490808 2.266900 2.354102 2.684685 15 H 2.730290 3.105087 2.419778 2.923632 2.563313 16 H 3.361311 4.113633 2.417268 2.208181 2.592115 11 12 13 14 15 11 C 0.000000 12 H 1.082542 0.000000 13 H 1.083148 1.816559 0.000000 14 C 1.343954 2.131990 2.129843 0.000000 15 H 2.129844 3.095317 2.502334 1.083151 0.000000 16 H 2.131984 2.510112 3.095331 1.082541 1.816563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078863 3.6791265 2.3651171 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2271276776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= 0.000402 0.000000 -0.000060 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103395227523 A.U. after 13 cycles NFock= 12 Conv=0.67D-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=4.03D-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 0.017523536 -0.007270667 0.007301836 2 1 -0.000291437 -0.000181964 -0.000527044 3 1 0.001538348 -0.000614143 0.000827757 4 6 0.000806839 -0.002652447 0.000419472 5 1 -0.000156903 0.000227749 -0.000409320 6 6 0.000809991 0.002655427 0.000425066 7 1 -0.000154516 -0.000227710 -0.000407476 8 6 0.017512847 0.007301229 0.007296792 9 1 -0.000293700 0.000180681 -0.000528190 10 1 0.001537959 0.000616966 0.000828000 11 6 -0.019261098 0.002070711 -0.007595497 12 1 -0.000078074 -0.000093618 -0.000105536 13 1 -0.000078796 -0.000087484 0.000087714 14 6 -0.019258297 -0.002105148 -0.007595611 15 1 -0.000077474 0.000087040 0.000088152 16 1 -0.000079225 0.000093379 -0.000106114 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261098 RMS 0.005979943 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 = 0.000006163 at pt 34 Maximum DWI gradient std dev = 0.007653752 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.04466 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438720 -1.440845 0.543911 2 1 0 -0.001011 -1.036871 1.449533 3 1 0 0.302370 -2.507524 0.439687 4 6 0 1.233352 -0.724205 -0.275081 5 1 0 1.805624 -1.208769 -1.067261 6 6 0 1.232038 0.726153 -0.275266 7 1 0 1.803216 1.211537 -1.067734 8 6 0 0.436364 1.441582 0.543773 9 1 0 -0.002405 1.037029 1.449603 10 1 0 0.298123 2.508000 0.439357 11 6 0 -1.569804 -0.671294 -0.284600 12 1 0 -1.990540 -1.258261 0.521571 13 1 0 -1.298413 -1.253155 -1.156721 14 6 0 -1.571060 0.668768 -0.284184 15 1 0 -1.300906 1.251675 -1.155994 16 1 0 -1.992796 1.254439 0.522406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084762 0.000000 3 H 1.080398 1.809599 0.000000 4 C 1.347502 2.143760 2.134912 0.000000 5 H 2.125596 3.102858 2.493477 1.090801 0.000000 6 C 2.448732 2.757462 3.439784 1.450359 2.167990 7 H 3.390336 3.827167 4.284422 2.167981 2.420307 8 C 2.882427 2.674776 3.952749 2.448743 3.390378 9 H 2.674832 2.073901 3.698199 2.757458 3.827164 10 H 3.952730 3.698114 5.015526 3.439800 4.284487 11 C 2.304952 2.366849 2.720546 2.803671 3.506416 12 H 2.436214 2.206435 2.612432 3.363532 4.115543 13 H 2.438239 2.919348 2.585434 2.732565 3.105644 14 C 3.029096 2.894829 3.758000 3.131323 3.942125 15 H 3.628448 3.703504 4.387285 3.332052 3.963861 16 H 3.630053 3.174410 4.407607 3.867693 4.798170 6 7 8 9 10 6 C 0.000000 7 H 1.090801 0.000000 8 C 1.347501 2.125597 0.000000 9 H 2.143751 3.102855 1.084763 0.000000 10 H 2.134915 2.493481 1.080399 1.809605 0.000000 11 C 3.131016 3.941524 3.029051 2.895266 3.757815 12 H 3.867539 4.797747 3.630359 3.175261 4.407886 13 H 3.331337 3.962667 3.628049 3.703715 4.386648 14 C 2.803700 3.506321 2.304887 2.366921 2.720318 15 H 2.732702 3.105636 2.437905 2.919129 2.584645 16 H 3.363766 4.115835 2.436452 2.206495 2.612781 11 12 13 14 15 11 C 0.000000 12 H 1.082340 0.000000 13 H 1.082964 1.815414 0.000000 14 C 1.340062 2.130410 2.128249 0.000000 15 H 2.128248 3.096707 2.504831 1.082966 0.000000 16 H 2.130405 2.512701 3.096718 1.082340 1.815418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797349 3.6248312 2.3385877 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9301511414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100215248792 A.U. after 12 cycles NFock= 11 Conv=0.83D-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=7.84D-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=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016870851 -0.007026662 0.007170989 2 1 -0.000086031 -0.000289640 -0.000376948 3 1 0.001750806 -0.000637292 0.000895689 4 6 0.001062575 -0.002055891 0.000273078 5 1 -0.000083957 0.000211551 -0.000346816 6 6 0.001065872 0.002058765 0.000278257 7 1 -0.000081930 -0.000211438 -0.000345257 8 6 0.016860689 0.007056063 0.007166860 9 1 -0.000087868 0.000288957 -0.000377732 10 1 0.001750168 0.000640446 0.000895635 11 6 -0.018869793 0.001430387 -0.007405227 12 1 -0.000331149 -0.000082236 -0.000196801 13 1 -0.000310263 -0.000074649 -0.000014932 14 6 -0.018868505 -0.001463815 -0.007405069 15 1 -0.000309095 0.000073908 -0.000014434 16 1 -0.000332370 0.000081544 -0.000197291 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869793 RMS 0.005805106 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= -0.0001476293 Current lowest Hessian eigenvalue = 0.0000209043 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003504 at pt 34 Maximum DWI gradient std dev = 0.005489393 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.30588 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454884 -1.447492 0.550704 2 1 0 -0.001422 -1.040458 1.446353 3 1 0 0.323515 -2.514916 0.450202 4 6 0 1.234425 -0.726063 -0.274807 5 1 0 1.805046 -1.206468 -1.071046 6 6 0 1.233115 0.728014 -0.274987 7 1 0 1.802659 1.209237 -1.071503 8 6 0 0.452519 1.448257 0.550562 9 1 0 -0.002836 1.040609 1.446417 10 1 0 0.319259 2.515429 0.449871 11 6 0 -1.587936 -0.669912 -0.291689 12 1 0 -1.995544 -1.259368 0.519135 13 1 0 -1.302865 -1.254198 -1.157587 14 6 0 -1.589192 0.667355 -0.291274 15 1 0 -1.305346 1.252710 -1.156854 16 1 0 -1.997814 1.255535 0.519964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084472 0.000000 3 H 1.080163 1.808847 0.000000 4 C 1.345218 2.142091 2.134336 0.000000 5 H 2.123936 3.102932 2.494226 1.091052 0.000000 6 C 2.453616 2.759454 3.445267 1.454077 2.168648 7 H 3.392088 3.828243 4.286347 2.168640 2.415706 8 C 2.895750 2.683693 3.966541 2.453625 3.392124 9 H 2.683740 2.081068 3.706846 2.759449 3.828239 10 H 3.966523 3.706771 5.030347 3.445280 4.286405 11 C 2.342514 2.382252 2.758276 2.822971 3.522445 12 H 2.457841 2.210017 2.638026 3.368598 4.120188 13 H 2.458719 2.918894 2.611418 2.737895 3.109482 14 C 3.059370 2.908090 3.786169 3.148761 3.954757 15 H 3.647636 3.706147 4.408040 3.338261 3.966037 16 H 3.650072 3.180466 4.428287 3.873727 4.801512 6 7 8 9 10 6 C 0.000000 7 H 1.091052 0.000000 8 C 1.345218 2.123936 0.000000 9 H 2.142084 3.102930 1.084473 0.000000 10 H 2.134339 2.494232 1.080164 1.808852 0.000000 11 C 3.148461 3.954169 3.059328 2.908512 3.785988 12 H 3.873570 4.801092 3.650374 3.181294 4.428566 13 H 3.337565 3.964872 3.647247 3.706353 4.407414 14 C 2.823005 3.522364 2.342451 2.382313 2.758053 15 H 2.738024 3.109480 2.458373 2.918654 2.610625 16 H 3.368846 4.120499 2.458090 2.210078 2.638385 11 12 13 14 15 11 C 0.000000 12 H 1.082145 0.000000 13 H 1.082790 1.814173 0.000000 14 C 1.337268 2.129353 2.127169 0.000000 15 H 2.127168 3.097716 2.506909 1.082792 0.000000 16 H 2.129349 2.514904 3.097724 1.082144 1.814178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516526 3.5695771 2.3116212 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6150974233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= 0.000435 0.000000 0.000005 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) = 0.971551821063E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-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 0.015793607 -0.006490224 0.006753907 2 1 0.000079140 -0.000367120 -0.000241897 3 1 0.001863961 -0.000619267 0.000909585 4 6 0.001208369 -0.001548432 0.000202656 5 1 -0.000024488 0.000192244 -0.000282280 6 6 0.001211663 0.001551166 0.000207357 7 1 -0.000022749 -0.000192067 -0.000280957 8 6 0.015784293 0.006517734 0.006750535 9 1 0.000077567 0.000366894 -0.000242474 10 1 0.001863238 0.000622599 0.000909372 11 6 -0.017908230 0.000969153 -0.006984865 12 1 -0.000524353 -0.000069823 -0.000262877 13 1 -0.000484826 -0.000061080 -0.000095358 14 6 -0.017907835 -0.001000692 -0.006984579 15 1 -0.000483841 0.000060119 -0.000094859 16 1 -0.000525515 0.000068796 -0.000263266 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908230 RMS 0.005466362 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 = 0.000001974 at pt 34 Maximum DWI gradient std dev = 0.004116960 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56713 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470810 -1.453926 0.557439 2 1 0 -0.000012 -1.045101 1.444358 3 1 0 0.346856 -2.522452 0.461304 4 6 0 1.235701 -0.727530 -0.274580 5 1 0 1.805064 -1.204247 -1.074291 6 6 0 1.234393 0.729484 -0.274756 7 1 0 1.802698 1.207018 -1.074732 8 6 0 0.468436 1.454719 0.557295 9 1 0 -0.001444 1.045250 1.444416 10 1 0 0.342592 2.523007 0.460970 11 6 0 -1.606050 -0.668905 -0.298723 12 1 0 -2.002843 -1.260317 0.515786 13 1 0 -1.309442 -1.255070 -1.159262 14 6 0 -1.607304 0.666316 -0.298307 15 1 0 -1.311911 1.253569 -1.158524 16 1 0 -2.005127 1.256470 0.516611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084175 0.000000 3 H 1.079978 1.808114 0.000000 4 C 1.343490 2.140697 2.133850 0.000000 5 H 2.122526 3.102776 2.494411 1.091316 0.000000 6 C 2.458229 2.761930 3.450303 1.457014 2.168925 7 H 3.393897 3.829832 4.288103 2.168918 2.411266 8 C 2.908646 2.693589 3.980186 2.458236 3.393928 9 H 2.693629 2.090352 3.717031 2.761924 3.829829 10 H 3.980169 3.716964 5.045460 3.450314 4.288155 11 C 2.379625 2.399835 2.797699 2.842457 3.538897 12 H 2.481567 2.218084 2.667777 3.375900 4.126941 13 H 2.481109 2.921905 2.641177 2.745671 3.116079 14 C 3.089707 2.923904 3.816280 3.166394 3.968049 15 H 3.667854 3.712136 4.430992 3.346107 3.970326 16 H 3.671264 3.190365 4.451419 3.881392 4.806626 6 7 8 9 10 6 C 0.000000 7 H 1.091316 0.000000 8 C 1.343490 2.122527 0.000000 9 H 2.140690 3.102774 1.084175 0.000000 10 H 2.133853 2.494417 1.079979 1.808118 0.000000 11 C 3.166099 3.967472 3.089666 2.924316 3.816103 12 H 3.881232 4.806207 3.671561 3.191174 4.451697 13 H 3.345430 3.969186 3.667474 3.712340 4.430376 14 C 2.842497 3.538829 2.379565 2.399888 2.797480 15 H 2.745792 3.116083 2.480751 2.921646 2.640381 16 H 3.376161 4.127268 2.481828 2.218148 2.668144 11 12 13 14 15 11 C 0.000000 12 H 1.081960 0.000000 13 H 1.082632 1.812903 0.000000 14 C 1.335222 2.128641 2.126426 0.000000 15 H 2.126425 3.098439 2.508640 1.082634 0.000000 16 H 2.128638 2.516788 3.098444 1.081959 1.812907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242172 3.5139373 2.2845124 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2886179411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.942770394425E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014532500 -0.005820699 0.006197125 2 1 0.000197802 -0.000412826 -0.000132859 3 1 0.001890165 -0.000572965 0.000882410 4 6 0.001283871 -0.001147425 0.000183406 5 1 0.000019163 0.000172662 -0.000224915 6 6 0.001287032 0.001150011 0.000187589 7 1 0.000020658 -0.000172445 -0.000223790 8 6 0.014524180 0.005845989 0.006194372 9 1 0.000196415 0.000412917 -0.000133300 10 1 0.001889452 0.000576351 0.000882120 11 6 -0.016667060 0.000654855 -0.006452278 12 1 -0.000654770 -0.000058058 -0.000302680 13 1 -0.000598628 -0.000048648 -0.000151376 14 6 -0.016667145 -0.000684078 -0.006451938 15 1 -0.000597818 0.000047550 -0.000150904 16 1 -0.000655818 0.000056808 -0.000302981 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667145 RMS 0.005050824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251162 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82840 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486528 -1.460095 0.564074 2 1 0 0.002894 -1.050586 1.443383 3 1 0 0.371932 -2.529946 0.472741 4 6 0 1.237155 -0.728692 -0.274355 5 1 0 1.805567 -1.202093 -1.077078 6 6 0 1.235851 0.730648 -0.274526 7 1 0 1.803219 1.204868 -1.077505 8 6 0 0.484145 1.460915 0.563926 9 1 0 0.001444 1.050737 1.443436 10 1 0 0.367658 2.530546 0.472403 11 6 0 -1.624137 -0.668156 -0.305689 12 1 0 -2.012086 -1.261135 0.511709 13 1 0 -1.317753 -1.255799 -1.161606 14 6 0 -1.625392 0.665535 -0.305273 15 1 0 -1.320213 1.254284 -1.160862 16 1 0 -2.014383 1.257270 0.512529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083874 0.000000 3 H 1.079841 1.807441 0.000000 4 C 1.342146 2.139542 2.133374 0.000000 5 H 2.121275 3.102467 2.494082 1.091588 0.000000 6 C 2.462538 2.764813 3.454887 1.459341 2.168906 7 H 3.395656 3.831855 4.289602 2.168901 2.406962 8 C 2.921011 2.704197 3.993480 2.462543 3.395683 9 H 2.704230 2.101323 3.728378 2.764807 3.831853 10 H 3.993464 3.728319 5.060495 3.454896 4.289647 11 C 2.416312 2.419243 2.838399 2.862104 3.555700 12 H 2.507069 2.229908 2.700915 3.385108 4.135481 13 H 2.505023 2.927830 2.673870 2.755470 3.124926 14 C 3.119979 2.941799 3.847819 3.184180 3.981858 15 H 3.688844 3.720904 4.455605 3.355327 3.976343 16 H 3.693411 3.203450 4.476504 3.890467 4.813246 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 C 1.342145 2.121276 0.000000 9 H 2.139536 3.102466 1.083875 0.000000 10 H 2.133377 2.494088 1.079841 1.807444 0.000000 11 C 3.183890 3.981292 3.119940 2.942201 3.847644 12 H 3.890303 4.812829 3.693704 3.204243 4.476781 13 H 3.354665 3.975226 3.688473 3.721107 4.454998 14 C 2.862149 3.555643 2.416254 2.419289 2.838185 15 H 2.755585 3.124934 2.504655 2.927555 2.673071 16 H 3.385382 4.135824 2.507340 2.229979 2.701289 11 12 13 14 15 11 C 0.000000 12 H 1.081789 0.000000 13 H 1.082492 1.811659 0.000000 14 C 1.333691 2.128156 2.125905 0.000000 15 H 2.125903 3.098953 2.510084 1.082494 0.000000 16 H 2.128153 2.518406 3.098957 1.081788 1.811662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977803 3.4582732 2.2574411 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9554579510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= 0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916120029395E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013215514 -0.005113566 0.005589292 2 1 0.000276305 -0.000430600 -0.000050325 3 1 0.001846317 -0.000509753 0.000827039 4 6 0.001320601 -0.000841649 0.000192738 5 1 0.000048508 0.000153865 -0.000177715 6 6 0.001323516 0.000844111 0.000196397 7 1 0.000049792 -0.000153628 -0.000176763 8 6 0.013208228 0.005136561 0.005587031 9 1 0.000275062 0.000430907 -0.000050683 10 1 0.001845681 0.000513045 0.000826735 11 6 -0.015312891 0.000443683 -0.005875849 12 1 -0.000731321 -0.000047346 -0.000320520 13 1 -0.000660259 -0.000037910 -0.000185788 14 6 -0.015313217 -0.000470443 -0.005875488 15 1 -0.000659600 0.000036750 -0.000185359 16 1 -0.000732237 0.000045972 -0.000320743 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313217 RMS 0.004607748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726547 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.08969 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502068 -1.465968 0.570588 2 1 0 0.007044 -1.056709 1.443279 3 1 0 0.398287 -2.537247 0.484299 4 6 0 1.238790 -0.729613 -0.274101 5 1 0 1.806456 -1.199999 -1.079495 6 6 0 1.237489 0.731573 -0.274268 7 1 0 1.804125 1.202777 -1.079909 8 6 0 0.499677 1.466815 0.570437 9 1 0 0.005577 1.056866 1.443329 10 1 0 0.394004 2.537893 0.483956 11 6 0 -1.642214 -0.667586 -0.312585 12 1 0 -2.022980 -1.261837 0.507058 13 1 0 -1.327467 -1.256409 -1.164493 14 6 0 -1.643469 0.664933 -0.312168 15 1 0 -1.329918 1.254877 -1.163743 16 1 0 -2.025290 1.257951 0.507876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083574 0.000000 3 H 1.079747 1.806849 0.000000 4 C 1.341073 2.138594 2.132874 0.000000 5 H 2.120128 3.102065 2.493316 1.091864 0.000000 6 C 2.466539 2.768017 3.459027 1.461187 2.168659 7 H 3.397307 3.834222 4.290793 2.168654 2.402776 8 C 2.932785 2.715275 4.006272 2.466542 3.397329 9 H 2.715303 2.113576 3.740535 2.768011 3.834220 10 H 4.006257 3.740482 5.075142 3.459034 4.290832 11 C 2.452622 2.440190 2.879983 2.881928 3.572806 12 H 2.534082 2.244902 2.736735 3.395970 4.145546 13 H 2.530142 2.936201 2.708743 2.766945 3.135583 14 C 3.150132 2.961392 3.880346 3.202128 3.996091 15 H 3.710401 3.731952 4.481399 3.365698 3.983761 16 H 3.716343 3.219164 4.503089 3.900784 4.821155 6 7 8 9 10 6 C 0.000000 7 H 1.091864 0.000000 8 C 1.341072 2.120129 0.000000 9 H 2.138588 3.102063 1.083574 0.000000 10 H 2.132877 2.493322 1.079747 1.806852 0.000000 11 C 3.201844 3.995534 3.150094 2.961787 3.880175 12 H 3.900617 4.820738 3.716633 3.219943 4.503365 13 H 3.365051 3.982664 3.710039 3.732155 4.480801 14 C 2.881978 3.572759 2.452567 2.440232 2.879772 15 H 2.767054 3.135597 2.529766 2.935912 2.707942 16 H 3.396255 4.145904 2.534363 2.244978 2.737116 11 12 13 14 15 11 C 0.000000 12 H 1.081634 0.000000 13 H 1.082370 1.810483 0.000000 14 C 1.332520 2.127817 2.125528 0.000000 15 H 2.125527 3.099317 2.511287 1.082372 0.000000 16 H 2.127815 2.519790 3.099319 1.081633 1.810486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725454 3.4027925 2.2305068 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6188443436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= 0.000438 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) = 0.891732681277E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 0.011910984 -0.004420984 0.004979827 2 1 0.000324440 -0.000426002 0.000009693 3 1 0.001749831 -0.000438617 0.000754336 4 6 0.001338634 -0.000613341 0.000215338 5 1 0.000066324 0.000136131 -0.000140599 6 6 0.001341252 0.000615705 0.000218476 7 1 0.000067419 -0.000135893 -0.000139797 8 6 0.011904704 0.004441704 0.004977971 9 1 0.000323324 0.000426446 0.000009393 10 1 0.001749301 0.000441738 0.000754050 11 6 -0.013939880 0.000301323 -0.005294646 12 1 -0.000766091 -0.000037788 -0.000321980 13 1 -0.000681797 -0.000028954 -0.000203017 14 6 -0.013940308 -0.000325615 -0.005294270 15 1 -0.000681266 0.000027787 -0.000202632 16 1 -0.000766872 0.000036361 -0.000322143 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940308 RMS 0.004164588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442008 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 = 2.35098 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517457 -1.471530 0.576974 2 1 0 0.012268 -1.063282 1.443928 3 1 0 0.425490 -2.544229 0.495803 4 6 0 1.240621 -0.730346 -0.273796 5 1 0 1.807649 -1.197959 -1.081627 6 6 0 1.239324 0.732309 -0.273959 7 1 0 1.805334 1.200740 -1.082029 8 6 0 0.515058 1.472404 0.576821 9 1 0 0.010784 1.063446 1.443973 10 1 0 0.421198 2.544924 0.495455 11 6 0 -1.660309 -0.667145 -0.319411 12 1 0 -2.035298 -1.262435 0.501956 13 1 0 -1.338317 -1.256919 -1.167813 14 6 0 -1.661565 0.664461 -0.318994 15 1 0 -1.340759 1.255369 -1.167057 16 1 0 -2.037620 1.258526 0.502771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083278 0.000000 3 H 1.079690 1.806349 0.000000 4 C 1.340198 2.137820 2.132344 0.000000 5 H 2.119055 3.101606 2.492206 1.092142 0.000000 6 C 2.470240 2.771452 3.462738 1.462655 2.168237 7 H 3.398816 3.836840 4.291657 2.168233 2.398700 8 C 2.943935 2.726605 4.018448 2.470242 3.398835 9 H 2.726630 2.126729 3.753176 2.771447 3.836839 10 H 4.018434 3.753129 5.089155 3.462744 4.291690 11 C 2.488616 2.462479 2.922085 2.901977 3.590191 12 H 2.562402 2.262631 2.774619 3.408307 4.156938 13 H 2.556215 2.946653 2.745141 2.779832 3.147698 14 C 3.180150 2.982399 3.913487 3.220282 4.010693 15 H 3.732371 3.744873 4.507958 3.377056 3.992317 16 H 3.739937 3.237068 4.530773 3.912228 4.830189 6 7 8 9 10 6 C 0.000000 7 H 1.092142 0.000000 8 C 1.340197 2.119056 0.000000 9 H 2.137815 3.101604 1.083278 0.000000 10 H 2.132347 2.492212 1.079690 1.806351 0.000000 11 C 3.220001 4.010145 3.180114 2.982788 3.913319 12 H 3.912058 4.829772 3.740222 3.237834 4.531049 13 H 3.376423 3.991239 3.732017 3.745076 4.507368 14 C 2.902032 3.590154 2.488563 2.462518 2.921878 15 H 2.779937 3.147716 2.555832 2.946351 2.744338 16 H 3.408603 4.157310 2.562692 2.262714 2.775006 11 12 13 14 15 11 C 0.000000 12 H 1.081495 0.000000 13 H 1.082265 1.809404 0.000000 14 C 1.331606 2.127572 2.125249 0.000000 15 H 2.125247 3.099569 2.512290 1.082266 0.000000 16 H 2.127570 2.520962 3.099571 1.081494 1.809407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486294 3.3475999 2.2037582 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2809039183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.869630094922E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010655031 -0.003768630 0.004394723 2 1 0.000351249 -0.000404640 0.000052247 3 1 0.001616598 -0.000366252 0.000672656 4 6 0.001349268 -0.000445260 0.000241778 5 1 0.000075438 0.000119436 -0.000112196 6 6 0.001351558 0.000447560 0.000244420 7 1 0.000076367 -0.000119209 -0.000111526 8 6 0.010649708 0.003787162 0.004393198 9 1 0.000350252 0.000405165 0.000051987 10 1 0.001616184 0.000369134 0.000672408 11 6 -0.012600475 0.000204425 -0.004730557 12 1 -0.000770315 -0.000029446 -0.000312200 13 1 -0.000674692 -0.000021683 -0.000207398 14 6 -0.012600934 -0.000226330 -0.004730168 15 1 -0.000674267 0.000020547 -0.000207060 16 1 -0.000770969 0.000028020 -0.000312314 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600934 RMS 0.003736353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326668 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 = 2.61228 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532714 -1.476766 0.583232 2 1 0 0.018466 -1.070126 1.445243 3 1 0 0.453134 -2.550797 0.507106 4 6 0 1.242681 -0.730929 -0.273426 5 1 0 1.809080 -1.195975 -1.083548 6 6 0 1.241387 0.732895 -0.273585 7 1 0 1.806780 1.198761 -1.083939 8 6 0 0.530308 1.477666 0.583077 9 1 0 0.016965 1.070299 1.445285 10 1 0 0.448835 2.551542 0.506754 11 6 0 -1.678457 -0.666799 -0.326173 12 1 0 -2.048875 -1.262936 0.496492 13 1 0 -1.350096 -1.257346 -1.171475 14 6 0 -1.679713 0.664083 -0.325755 15 1 0 -1.352532 1.255777 -1.170714 16 1 0 -2.051207 1.259002 0.497305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082992 0.000000 3 H 1.079662 1.805941 0.000000 4 C 1.339473 2.137190 2.131791 0.000000 5 H 2.118043 3.101116 2.490845 1.092417 0.000000 6 C 2.473652 2.775030 3.466043 1.463824 2.167685 7 H 3.400168 3.839620 4.292198 2.167681 2.394737 8 C 2.954433 2.737984 4.029918 2.473654 3.400184 9 H 2.738005 2.140426 3.766000 2.775026 3.839619 10 H 4.029906 3.765960 5.102340 3.466047 4.292227 11 C 2.524350 2.485988 2.964369 2.922318 3.607847 12 H 2.591881 2.282806 2.814027 3.422009 4.169511 13 H 2.583044 2.958924 2.782497 2.793940 3.160995 14 C 3.210035 3.004618 3.946916 3.238701 4.025636 15 H 3.754633 3.759347 4.534922 3.389286 4.001809 16 H 3.764101 3.256834 4.559209 3.924736 4.840230 6 7 8 9 10 6 C 0.000000 7 H 1.092417 0.000000 8 C 1.339472 2.118044 0.000000 9 H 2.137186 3.101115 1.082992 0.000000 10 H 2.131793 2.490851 1.079663 1.805943 0.000000 11 C 3.238425 4.025096 3.210001 3.005000 3.946752 12 H 3.924561 4.839813 3.764383 3.257590 4.559484 13 H 3.388665 4.000749 3.754286 3.759551 4.534339 14 C 2.922376 3.607819 2.524299 2.486023 2.964167 15 H 2.794040 3.161018 2.582655 2.958611 2.781695 16 H 3.422314 4.169896 2.592179 2.282895 2.814419 11 12 13 14 15 11 C 0.000000 12 H 1.081373 0.000000 13 H 1.082175 1.808435 0.000000 14 C 1.330883 2.127387 2.125036 0.000000 15 H 2.125035 3.099740 2.513124 1.082176 0.000000 16 H 2.127385 2.521940 3.099740 1.081371 1.808438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261045 3.2927349 2.1772145 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9430177307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.849764176797E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 0.009466354 -0.003167372 0.003846828 2 1 0.000363553 -0.000371429 0.000081896 3 1 0.001460283 -0.000297296 0.000588081 4 6 0.001357733 -0.000322833 0.000266513 5 1 0.000078408 0.000103663 -0.000090835 6 6 0.001359694 0.000325098 0.000268699 7 1 0.000079188 -0.000103455 -0.000090282 8 6 0.009461919 0.003183837 0.003845575 9 1 0.000362673 0.000372002 0.000081666 10 1 0.001459981 0.000299897 0.000587881 11 6 -0.011323308 0.000137815 -0.004195449 12 1 -0.000753039 -0.000022355 -0.000295234 13 1 -0.000648220 -0.000015930 -0.000202639 14 6 -0.011323758 -0.000157461 -0.004195047 15 1 -0.000647885 0.000014851 -0.000202345 16 1 -0.000753576 0.000020967 -0.000295308 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323758 RMS 0.003331040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320615 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87358 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547853 -1.481659 0.589361 2 1 0 0.025596 -1.077071 1.447171 3 1 0 0.480837 -2.556876 0.518088 4 6 0 1.245010 -0.731393 -0.272979 5 1 0 1.810698 -1.194057 -1.085323 6 6 0 1.243719 0.733363 -0.273135 7 1 0 1.808413 1.196847 -1.085703 8 6 0 0.545440 1.482586 0.589205 9 1 0 0.024079 1.077255 1.447209 10 1 0 0.476531 2.557670 0.517733 11 6 0 -1.696693 -0.666524 -0.332872 12 1 0 -2.063590 -1.263349 0.490732 13 1 0 -1.362650 -1.257703 -1.175403 14 6 0 -1.697950 0.663777 -0.332453 15 1 0 -1.365079 1.256113 -1.174637 16 1 0 -2.065932 1.259387 0.491544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082719 0.000000 3 H 1.079658 1.805620 0.000000 4 C 1.338865 2.136675 2.131229 0.000000 5 H 2.117088 3.100613 2.489324 1.092686 0.000000 6 C 2.476783 2.778659 3.468962 1.464757 2.167040 7 H 3.401360 3.842471 4.292440 2.167037 2.390905 8 C 2.964246 2.749215 4.040604 2.476784 3.401373 9 H 2.749233 2.154326 3.778730 2.778655 3.842471 10 H 4.040594 3.778695 5.114548 3.468965 4.292464 11 C 2.559872 2.510653 3.006527 2.943028 3.625778 12 H 2.622407 2.305249 2.854482 3.437014 4.183164 13 H 2.610473 2.972835 2.820320 2.809139 3.175264 14 C 3.239794 3.027907 3.980344 3.257461 4.040912 15 H 3.777088 3.775129 4.561975 3.402313 4.012091 16 H 3.788770 3.278223 4.588094 3.938279 4.851202 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 C 1.338865 2.117089 0.000000 9 H 2.136672 3.100612 1.082719 0.000000 10 H 2.131231 2.489328 1.079659 1.805621 0.000000 11 C 3.257189 4.040380 3.239762 3.028285 3.980183 12 H 3.938102 4.850785 3.789048 3.278968 4.588369 13 H 3.401704 4.011047 3.776748 3.775332 4.561399 14 C 2.943090 3.625759 2.559824 2.510686 3.006329 15 H 2.809235 3.175291 2.610078 2.972511 2.819520 16 H 3.437329 4.183560 2.622712 2.305345 2.854881 11 12 13 14 15 11 C 0.000000 12 H 1.081266 0.000000 13 H 1.082098 1.807583 0.000000 14 C 1.330301 2.127237 2.124870 0.000000 15 H 2.124869 3.099848 2.513818 1.082099 0.000000 16 H 2.127236 2.522737 3.099848 1.081265 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050262 3.2381995 2.1508797 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6060952360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.832041680857E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 0.008354267 -0.002620729 0.003342025 2 1 0.000365894 -0.000330450 0.000102071 3 1 0.001292184 -0.000234719 0.000504950 4 6 0.001365595 -0.000234194 0.000286194 5 1 0.000077256 0.000088721 -0.000074840 6 6 0.001367246 0.000236445 0.000287968 7 1 0.000077906 -0.000088536 -0.000074388 8 6 0.008350651 0.002635265 0.003340998 9 1 0.000365131 0.000331046 0.000101866 10 1 0.001291984 0.000237015 0.000504797 11 6 -0.010123314 0.000091689 -0.003695443 12 1 -0.000721070 -0.000016509 -0.000274029 13 1 -0.000609375 -0.000011483 -0.000191659 14 6 -0.010123737 -0.000109224 -0.003695031 15 1 -0.000609114 0.000010477 -0.000191406 16 1 -0.000721505 0.000015185 -0.000274072 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123737 RMS 0.002952737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372493 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13488 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562876 -1.486187 0.595363 2 1 0 0.033651 -1.083948 1.449677 3 1 0 0.508240 -2.562410 0.528648 4 6 0 1.247658 -0.731762 -0.272449 5 1 0 1.812467 -1.192219 -1.087006 6 6 0 1.246370 0.733737 -0.272602 7 1 0 1.810195 1.195012 -1.087377 8 6 0 0.560457 1.487140 0.595205 9 1 0 0.032118 1.084146 1.449711 10 1 0 0.503929 2.563252 0.528289 11 6 0 -1.715055 -0.666304 -0.339510 12 1 0 -2.079359 -1.263680 0.484726 13 1 0 -1.375858 -1.258003 -1.179529 14 6 0 -1.716312 0.663525 -0.339090 15 1 0 -1.378283 1.256392 -1.178758 16 1 0 -2.081710 1.259689 0.485537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082464 0.000000 3 H 1.079671 1.805374 0.000000 4 C 1.338351 2.136251 2.130673 0.000000 5 H 2.116191 3.100109 2.487724 1.092947 0.000000 6 C 2.479636 2.782250 3.471516 1.465500 2.166340 7 H 3.402390 3.845311 4.292417 2.166337 2.387232 8 C 2.973329 2.760099 4.050433 2.479637 3.402401 9 H 2.760114 2.168095 3.791097 2.782247 3.845311 10 H 4.050424 3.791067 5.125664 3.471518 4.292437 11 C 2.595220 2.536452 3.048271 2.964195 3.644002 12 H 2.653894 2.329859 2.895565 3.453302 4.197828 13 H 2.638371 2.988267 2.858177 2.825343 3.190346 14 C 3.269429 3.052167 4.013510 3.276643 4.056532 15 H 3.799651 3.792021 4.588840 3.416097 4.023059 16 H 3.813887 3.301054 4.617157 3.952862 4.863061 6 7 8 9 10 6 C 0.000000 7 H 1.092947 0.000000 8 C 1.338350 2.116192 0.000000 9 H 2.136248 3.100108 1.082464 0.000000 10 H 2.130674 2.487728 1.079671 1.805375 0.000000 11 C 3.276375 4.056007 3.269399 3.052540 4.013353 12 H 3.952682 4.862644 3.814163 3.301790 4.617433 13 H 3.415498 4.022029 3.799317 3.792224 4.588272 14 C 2.964260 3.643991 2.595174 2.536482 3.048079 15 H 2.825436 3.190378 2.637973 2.987933 2.857379 16 H 3.453624 4.198234 2.654206 2.329960 2.895969 11 12 13 14 15 11 C 0.000000 12 H 1.081175 0.000000 13 H 1.082033 1.806845 0.000000 14 C 1.329830 2.127109 2.124739 0.000000 15 H 2.124738 3.099911 2.514397 1.082034 0.000000 16 H 2.127108 2.523370 3.099911 1.081174 1.806847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854487 3.1839781 2.1247527 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2707785575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= 0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816339991739E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 0.007323162 -0.002128927 0.002882497 2 1 0.000360998 -0.000285053 0.000115086 3 1 0.001121488 -0.000180207 0.000426345 4 6 0.001371955 -0.000170174 0.000298838 5 1 0.000073646 0.000074577 -0.000062725 6 6 0.001373325 0.000172424 0.000300254 7 1 0.000074181 -0.000074414 -0.000062360 8 6 0.007320290 0.002141676 0.002881659 9 1 0.000360350 0.000285654 0.000114903 10 1 0.001121372 0.000182195 0.000426234 11 6 -0.009007476 0.000059657 -0.003233339 12 1 -0.000679397 -0.000011839 -0.000250646 13 1 -0.000563243 -0.000008108 -0.000176690 14 6 -0.009007863 -0.000075239 -0.003232920 15 1 -0.000563044 0.000007185 -0.000176473 16 1 -0.000679744 0.000010593 -0.000250664 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007863 RMS 0.002603344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002440922 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39618 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577778 -1.490322 0.601236 2 1 0 0.042638 -1.090592 1.452740 3 1 0 0.535011 -2.567357 0.538706 4 6 0 1.250680 -0.732056 -0.271832 5 1 0 1.814367 -1.190483 -1.088641 6 6 0 1.249395 0.734036 -0.271982 7 1 0 1.812107 1.193280 -1.089003 8 6 0 0.575354 1.491301 0.601076 9 1 0 0.041090 1.090804 1.452769 10 1 0 0.530697 2.568247 0.538345 11 6 0 -1.733575 -0.666127 -0.346086 12 1 0 -2.096117 -1.263938 0.478511 13 1 0 -1.389628 -1.258257 -1.183795 14 6 0 -1.734834 0.663316 -0.345665 15 1 0 -1.392048 1.256624 -1.183019 16 1 0 -2.098477 1.259916 0.479322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082228 0.000000 3 H 1.079695 1.805193 0.000000 4 C 1.337913 2.135898 2.130136 0.000000 5 H 2.115358 3.099616 2.486120 1.093194 0.000000 6 C 2.482206 2.785712 3.473723 1.466093 2.165617 7 H 3.403263 3.848058 4.292179 2.165615 2.383764 8 C 2.981624 2.770431 4.059337 2.482207 3.403272 9 H 2.770443 2.181396 3.802842 2.785710 3.848057 10 H 4.059329 3.802817 5.135605 3.473725 4.292195 11 C 2.630413 2.563372 3.089339 2.985907 3.662544 12 H 2.686267 2.356575 2.936897 3.470874 4.213460 13 H 2.666624 3.005131 2.895685 2.842498 3.206124 14 C 3.298933 3.077314 4.046178 3.296332 4.072518 15 H 3.822237 3.809851 4.615270 3.430615 4.034642 16 H 3.839403 3.325177 4.646160 3.968506 4.875788 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337913 2.115359 0.000000 9 H 2.135896 3.099615 1.082228 0.000000 10 H 2.130138 2.486123 1.079696 1.805194 0.000000 11 C 3.296067 4.072000 3.298904 3.077682 4.046026 12 H 3.968323 4.875370 3.839677 3.325905 4.646436 13 H 3.430026 4.033625 3.821909 3.810054 4.614710 14 C 2.985975 3.662540 2.630370 2.563400 3.089152 15 H 2.842588 3.206160 2.666222 3.004789 2.894891 16 H 3.471203 4.213876 2.686584 2.356681 2.937306 11 12 13 14 15 11 C 0.000000 12 H 1.081098 0.000000 13 H 1.081977 1.806217 0.000000 14 C 1.329444 2.126993 2.124635 0.000000 15 H 2.124634 3.099939 2.514882 1.081978 0.000000 16 H 2.126992 2.523855 3.099939 1.081097 1.806219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674328 3.1300529 2.0988336 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9375877217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.802517661823E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 0.006374897 -0.001691256 0.002468428 2 1 0.000350368 -0.000238013 0.000122343 3 1 0.000955518 -0.000134405 0.000354457 4 6 0.001374444 -0.000123880 0.000303395 5 1 0.000068928 0.000061278 -0.000053221 6 6 0.001375568 0.000126133 0.000304505 7 1 0.000069363 -0.000061138 -0.000052931 8 6 0.006372692 0.001702364 0.002467751 9 1 0.000349834 0.000238607 0.000122182 10 1 0.000955467 0.000136092 0.000354381 11 6 -0.007978141 0.000037462 -0.002810032 12 1 -0.000631685 -0.000008222 -0.000226500 13 1 -0.000513475 -0.000005581 -0.000159416 14 6 -0.007978492 -0.000051249 -0.002809612 15 1 -0.000513327 0.000004744 -0.000159232 16 1 -0.000631957 0.000007065 -0.000226499 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978492 RMS 0.002283522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496304 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65748 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592545 -1.494029 0.606977 2 1 0 0.052561 -1.096832 1.456334 3 1 0 0.560851 -2.571688 0.548207 4 6 0 1.254133 -0.732289 -0.271128 5 1 0 1.816396 -1.188874 -1.090254 6 6 0 1.252850 0.734274 -0.271275 7 1 0 1.814147 1.191676 -1.090609 8 6 0 0.590116 1.495033 0.606815 9 1 0 0.050998 1.097061 1.456360 10 1 0 0.556534 2.572625 0.547843 11 6 0 -1.752283 -0.665985 -0.352594 12 1 0 -2.113815 -1.264132 0.472119 13 1 0 -1.403883 -1.258473 -1.188146 14 6 0 -1.753542 0.663141 -0.352173 15 1 0 -1.406299 1.256817 -1.187364 16 1 0 -2.116182 1.260078 0.472930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082014 0.000000 3 H 1.079726 1.805063 0.000000 4 C 1.337540 2.135601 2.129633 0.000000 5 H 2.114598 3.099145 2.484577 1.093425 0.000000 6 C 2.484485 2.788957 3.475601 1.466564 2.164905 7 H 3.403986 3.850633 4.291780 2.164903 2.380551 8 C 2.989063 2.780003 4.067249 2.484485 3.403993 9 H 2.780013 2.193894 3.813714 2.788955 3.850633 10 H 4.067243 3.813694 5.144315 3.475602 4.291793 11 C 2.665456 2.591392 3.129495 3.008251 3.681444 12 H 2.719453 2.385341 2.978143 3.489749 4.230039 13 H 2.695121 3.023348 2.932513 2.860566 3.222518 14 C 3.328284 3.103259 4.078140 3.316610 4.088910 15 H 3.844762 3.828457 4.641050 3.445857 4.046801 16 H 3.865265 3.350456 4.674891 3.985244 4.889384 6 7 8 9 10 6 C 0.000000 7 H 1.093425 0.000000 8 C 1.337540 2.114599 0.000000 9 H 2.135599 3.099144 1.082014 0.000000 10 H 2.129634 2.484580 1.079726 1.805064 0.000000 11 C 3.316348 4.088398 3.328258 3.103622 4.077992 12 H 3.985059 4.888967 3.865537 3.351176 4.675168 13 H 3.445276 4.045796 3.844440 3.828660 4.640496 14 C 3.008321 3.681446 2.665415 2.591417 3.129314 15 H 2.860654 3.222558 2.694717 3.022997 2.931724 16 H 3.490084 4.230463 2.719775 2.385452 2.978557 11 12 13 14 15 11 C 0.000000 12 H 1.081035 0.000000 13 H 1.081930 1.805690 0.000000 14 C 1.329127 2.126884 2.124551 0.000000 15 H 2.124550 3.099943 2.515292 1.081930 0.000000 16 H 2.126882 2.524211 3.099942 1.081034 1.805691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510472 3.0764157 2.0731273 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6070184669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.790421874300E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005510031 -0.001307045 0.002098850 2 1 0.000334825 -0.000191684 0.000124648 3 1 0.000799939 -0.000097179 0.000290743 4 6 0.001369983 -0.000090244 0.000299603 5 1 0.000064173 0.000048953 -0.000045296 6 6 0.001370893 0.000092490 0.000300454 7 1 0.000064519 -0.000048832 -0.000045069 8 6 0.005508416 0.001316656 0.002098310 9 1 0.000334401 0.000192259 0.000124513 10 1 0.000799932 0.000098588 0.000290690 11 6 -0.007034986 0.000022202 -0.002425346 12 1 -0.000580683 -0.000005500 -0.000202569 13 1 -0.000462679 -0.000003703 -0.000141102 14 6 -0.007035296 -0.000034349 -0.002424929 15 1 -0.000462573 0.000002952 -0.000140946 16 1 -0.000580895 0.000004436 -0.000202556 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035296 RMS 0.001993192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520642 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.91877 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607152 -1.497271 0.612579 2 1 0 0.063398 -1.102506 1.460422 3 1 0 0.585507 -2.575388 0.557123 4 6 0 1.258073 -0.732473 -0.270340 5 1 0 1.818578 -1.187424 -1.091856 6 6 0 1.256792 0.734465 -0.270485 7 1 0 1.816340 1.190229 -1.092204 8 6 0 0.604719 1.498301 0.612416 9 1 0 0.061823 1.102754 1.460444 10 1 0 0.581189 2.576368 0.556758 11 6 0 -1.771200 -0.665870 -0.359026 12 1 0 -2.132407 -1.264270 0.465579 13 1 0 -1.418555 -1.258660 -1.192529 14 6 0 -1.772459 0.662994 -0.358603 15 1 0 -1.420967 1.256980 -1.191742 16 1 0 -2.134781 1.260182 0.466390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081825 0.000000 3 H 1.079760 1.804973 0.000000 4 C 1.337221 2.135348 2.129173 0.000000 5 H 2.113920 3.098708 2.483151 1.093634 0.000000 6 C 2.486459 2.791898 3.477166 1.466938 2.164234 7 H 3.404567 3.852965 4.291282 2.164233 2.377655 8 C 2.995572 2.788609 4.074109 2.486459 3.404573 9 H 2.788617 2.205261 3.823475 2.791896 3.852965 10 H 4.074104 3.823458 5.151758 3.477167 4.291293 11 C 2.700334 2.620457 3.168542 3.031302 3.700752 12 H 2.753377 2.416080 3.019018 3.509949 4.247564 13 H 2.723754 3.042814 2.968386 2.879521 3.239481 14 C 3.357453 3.129891 4.109218 3.337550 4.105759 15 H 3.867136 3.847661 4.665995 3.461814 4.059525 16 H 3.891415 3.376742 4.703169 4.003112 4.903872 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113921 0.000000 9 H 2.135346 3.098708 1.081825 0.000000 10 H 2.129174 2.483154 1.079760 1.804973 0.000000 11 C 3.337291 4.105252 3.357428 3.130251 4.109075 12 H 4.002925 4.903454 3.891686 3.377456 4.703448 13 H 3.461241 4.058530 3.866819 3.847864 4.665449 14 C 3.031375 3.700760 2.700295 2.620480 3.168366 15 H 2.879606 3.239524 2.723349 3.042457 2.967603 16 H 3.510289 4.247995 2.753704 2.416195 3.019437 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 H 1.081890 1.805253 0.000000 14 C 1.328864 2.126778 2.124484 0.000000 15 H 2.124483 3.099930 2.515641 1.081890 0.000000 16 H 2.126777 2.524454 3.099929 1.080984 1.805255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363637 3.0230772 2.0476459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2795968422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.779894190794E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-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 0.004728335 -0.000975892 0.001771991 2 1 0.000314932 -0.000148067 0.000122524 3 1 0.000658869 -0.000067843 0.000235974 4 6 0.001355477 -0.000065633 0.000288004 5 1 0.000060150 0.000037781 -0.000038182 6 6 0.001356207 0.000067859 0.000288651 7 1 0.000060424 -0.000037675 -0.000038008 8 6 0.004727223 0.000984150 0.001771562 9 1 0.000314607 0.000148615 0.000122409 10 1 0.000658896 0.000068998 0.000235943 11 6 -0.006176162 0.000011843 -0.002078491 12 1 -0.000528518 -0.000003503 -0.000179544 13 1 -0.000412696 -0.000002305 -0.000122678 14 6 -0.006176442 -0.000022501 -0.002078090 15 1 -0.000412621 0.000001638 -0.000122546 16 1 -0.000528679 0.000002535 -0.000179519 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176442 RMS 0.001731784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508064 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18006 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621568 -1.500015 0.618034 2 1 0 0.075092 -1.107464 1.464943 3 1 0 0.608784 -2.578451 0.565459 4 6 0 1.262551 -0.732616 -0.269476 5 1 0 1.820964 -1.186161 -1.093436 6 6 0 1.261272 0.734616 -0.269619 7 1 0 1.818735 1.188970 -1.093777 8 6 0 0.619133 1.501070 0.617869 9 1 0 0.073506 1.107732 1.464961 10 1 0 0.604466 2.579473 0.565093 11 6 0 -1.790335 -0.665777 -0.365367 12 1 0 -2.151852 -1.264362 0.458918 13 1 0 -1.433579 -1.258822 -1.196892 14 6 0 -1.791596 0.662868 -0.364943 15 1 0 -1.435989 1.257118 -1.196101 16 1 0 -2.154231 1.260239 0.459730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081660 0.000000 3 H 1.079793 1.804911 0.000000 4 C 1.336948 2.135129 2.128763 0.000000 5 H 2.113334 3.098317 2.481892 1.093818 0.000000 6 C 2.488116 2.794456 3.478435 1.467233 2.163634 7 H 3.405017 3.854990 4.290747 2.163633 2.375132 8 C 3.001085 2.796062 4.079871 2.488116 3.405022 9 H 2.796068 2.215196 3.831915 2.794455 3.854990 10 H 4.079867 3.831901 5.157926 3.478436 4.290756 11 C 2.735015 2.650460 3.206327 3.055123 3.720533 12 H 2.787958 2.448670 3.059296 3.531495 4.266050 13 H 2.752410 3.063390 3.003090 2.899329 3.256997 14 C 3.386394 3.157068 4.139278 3.359211 4.123129 15 H 3.889268 3.867268 4.689966 3.478475 4.072824 16 H 3.917796 3.403873 4.730854 4.022140 4.919286 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.336948 2.113335 0.000000 9 H 2.135128 3.098316 1.081660 0.000000 10 H 2.128764 2.481894 1.079793 1.804910 0.000000 11 C 3.358954 4.122627 3.386371 3.157425 4.139139 12 H 4.021952 4.918868 3.918065 3.404581 4.731134 13 H 3.477909 4.071837 3.888956 3.867472 4.689426 14 C 3.055198 3.720547 2.734979 2.650482 3.206158 15 H 2.899413 3.257044 2.752003 3.063028 3.002312 16 H 3.531840 4.266488 2.788289 2.448787 3.059720 11 12 13 14 15 11 C 0.000000 12 H 1.080946 0.000000 13 H 1.081856 1.804897 0.000000 14 C 1.328645 2.126675 2.124431 0.000000 15 H 2.124430 3.099905 2.515941 1.081857 0.000000 16 H 2.126674 2.524602 3.099904 1.080945 1.804899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234477 2.9700729 2.0224069 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9558910805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.770775388902E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-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 0.004028872 -0.000697436 0.001485420 2 1 0.000291270 -0.000108828 0.000116457 3 1 0.000534913 -0.000045366 0.000190227 4 6 0.001328430 -0.000047455 0.000269956 5 1 0.000057330 0.000027960 -0.000031390 6 6 0.001329011 0.000049640 0.000270437 7 1 0.000057539 -0.000027865 -0.000031260 8 6 0.004028182 0.000704484 0.001485088 9 1 0.000291035 0.000109340 0.000116366 10 1 0.000534959 0.000046300 0.000190207 11 6 -0.005398979 0.000004925 -0.001768288 12 1 -0.000476861 -0.000002068 -0.000157920 13 1 -0.000364773 -0.000001256 -0.000104809 14 6 -0.005399221 -0.000014237 -0.001767903 15 1 -0.000364724 0.000000668 -0.000104698 16 1 -0.000476984 0.000001195 -0.000157889 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399221 RMS 0.001498331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463467 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44135 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635759 -1.502236 0.623326 2 1 0 0.087533 -1.111585 1.469804 3 1 0 0.630562 -2.580887 0.573249 4 6 0 1.267606 -0.732728 -0.268545 5 1 0 1.823633 -1.185109 -1.094962 6 6 0 1.266330 0.734735 -0.268687 7 1 0 1.821412 1.187923 -1.095297 8 6 0 0.633322 1.503316 0.623160 9 1 0 0.085938 1.111874 1.469818 10 1 0 0.626245 2.581946 0.572882 11 6 0 -1.809692 -0.665702 -0.371597 12 1 0 -2.172110 -1.264416 0.452160 13 1 0 -1.448889 -1.258964 -1.201183 14 6 0 -1.810953 0.662760 -0.371172 15 1 0 -1.451297 1.257236 -1.200387 16 1 0 -2.174494 1.260256 0.452974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081520 0.000000 3 H 1.079825 1.804866 0.000000 4 C 1.336715 2.134938 2.128411 0.000000 5 H 2.112848 3.097979 2.480834 1.093974 0.000000 6 C 2.489447 2.796571 3.479426 1.467464 2.163127 7 H 3.405348 3.856658 4.290232 2.163127 2.373033 8 C 3.005553 2.802213 4.084509 2.489447 3.405351 9 H 2.802218 2.223459 3.838872 2.796570 3.856658 10 H 4.084505 3.838861 5.162835 3.479427 4.290239 11 C 2.769458 2.681237 3.242763 3.079753 3.740868 12 H 2.823116 2.482930 3.098827 3.554400 4.285538 13 H 2.780966 3.084880 3.036479 2.919946 3.275078 14 C 3.415060 3.184610 4.168234 3.381634 4.141100 15 H 3.911064 3.887059 4.712866 3.495814 4.086726 16 H 3.944351 3.431667 4.757855 4.042354 4.935680 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336715 2.112848 0.000000 9 H 2.134938 3.097978 1.081520 0.000000 10 H 2.128412 2.480836 1.079825 1.804865 0.000000 11 C 3.381379 4.140602 3.415040 3.184965 4.168099 12 H 4.042165 4.935262 3.944620 3.432370 4.758138 13 H 3.495254 4.085747 3.910757 3.887263 4.712333 14 C 3.079830 3.740886 2.769424 2.681258 3.242600 15 H 2.920029 3.275129 2.780560 3.084512 3.035708 16 H 3.554748 4.285982 2.823450 2.483051 3.099255 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081828 1.804612 0.000000 14 C 1.328462 2.126574 2.124389 0.000000 15 H 2.124389 3.099873 2.516201 1.081828 0.000000 16 H 2.126573 2.524674 3.099872 1.080917 1.804613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123434 2.9174648 1.9974303 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6364805930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.762909748494E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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=2.79D-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 0.003409786 -0.000470849 0.001236089 2 1 0.000264621 -0.000075225 0.000107096 3 1 0.000429201 -0.000028595 0.000152920 4 6 0.001287501 -0.000033929 0.000247540 5 1 0.000055843 0.000019654 -0.000024723 6 6 0.001287958 0.000036048 0.000247892 7 1 0.000055999 -0.000019565 -0.000024627 8 6 0.003409433 0.000476823 0.001235833 9 1 0.000264463 0.000075692 0.000107026 10 1 0.000429258 0.000029344 0.000152908 11 6 -0.004700151 0.000000386 -0.001493249 12 1 -0.000427039 -0.000001046 -0.000138050 13 1 -0.000319706 -0.000000448 -0.000087924 14 6 -0.004700362 -0.000008489 -0.001492885 15 1 -0.000319674 -0.000000066 -0.000087830 16 1 -0.000427130 0.000000264 -0.000138016 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700362 RMS 0.001291498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400434 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.70263 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649689 -1.503930 0.628439 2 1 0 0.100564 -1.114795 1.474885 3 1 0 0.650803 -2.582719 0.580544 4 6 0 1.273266 -0.732813 -0.267557 5 1 0 1.826690 -1.184284 -1.096381 6 6 0 1.271992 0.734830 -0.267697 7 1 0 1.824475 1.187101 -1.096712 8 6 0 0.647250 1.505034 0.628272 9 1 0 0.098963 1.115107 1.474896 10 1 0 0.646488 2.583815 0.580177 11 6 0 -1.829263 -0.665642 -0.377697 12 1 0 -2.193148 -1.264441 0.445328 13 1 0 -1.464411 -1.259090 -1.205346 14 6 0 -1.830525 0.662666 -0.377270 15 1 0 -1.466817 1.257337 -1.204546 16 1 0 -2.195536 1.260242 0.446143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.079852 1.804830 0.000000 4 C 1.336517 2.134770 2.128118 0.000000 5 H 2.112465 3.097700 2.480002 1.094099 0.000000 6 C 2.490455 2.798204 3.480161 1.467644 2.162731 7 H 3.405572 3.857941 4.289783 2.162730 2.371386 8 C 3.008965 2.806977 4.088033 2.490455 3.405574 9 H 2.806982 2.229903 3.844257 2.798203 3.857941 10 H 4.088031 3.844249 5.166536 3.480161 4.289789 11 C 2.803611 2.712569 3.277825 3.105210 3.761846 12 H 2.858777 2.518630 3.137547 3.578667 4.306087 13 H 2.809294 3.107025 3.068474 2.941308 3.293754 14 C 3.443406 3.212312 4.196060 3.404837 4.159755 15 H 3.932432 3.906794 4.734648 3.513787 4.101268 16 H 3.971043 3.459940 4.784147 4.063770 4.953119 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112465 0.000000 9 H 2.134769 3.097700 1.081404 0.000000 10 H 2.128119 2.480003 1.079852 1.804829 0.000000 11 C 3.404586 4.159260 3.443389 3.212666 4.195930 12 H 4.063580 4.952700 3.971312 3.460640 4.784431 13 H 3.513232 4.100296 3.932130 3.907000 4.734120 14 C 3.105290 3.761869 2.803581 2.712590 3.277668 15 H 2.941390 3.293807 2.808889 3.106655 3.067708 16 H 3.579019 4.306535 2.859114 2.518754 3.137979 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081804 1.804386 0.000000 14 C 1.328309 2.126476 2.124357 0.000000 15 H 2.124357 3.099839 2.516427 1.081805 0.000000 16 H 2.126475 2.524684 3.099837 1.080897 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030575 2.8653381 1.9727328 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3218888366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.756148791891E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-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 0.002868019 -0.000294244 0.001020467 2 1 0.000235991 -0.000048017 0.000095296 3 1 0.000341502 -0.000016444 0.000122943 4 6 0.001232796 -0.000023811 0.000223253 5 1 0.000055534 0.000012953 -0.000018215 6 6 0.001233146 0.000025842 0.000223496 7 1 0.000055645 -0.000012868 -0.000018148 8 6 0.002867928 0.000299276 0.001020279 9 1 0.000235897 0.000048436 0.000095247 10 1 0.000341561 0.000017041 0.000122934 11 6 -0.004075905 -0.000002557 -0.001251573 12 1 -0.000380062 -0.000000308 -0.000120174 13 1 -0.000277929 0.000000203 -0.000072256 14 6 -0.004076083 -0.000004465 -0.001251235 15 1 -0.000277911 -0.000000649 -0.000072176 16 1 -0.000380130 -0.000000388 -0.000120140 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076083 RMS 0.001109599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334574 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.96391 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663325 -1.505114 0.633348 2 1 0 0.113988 -1.117083 1.480044 3 1 0 0.669548 -2.583994 0.587398 4 6 0 1.279543 -0.732878 -0.266515 5 1 0 1.830258 -1.183684 -1.097627 6 6 0 1.278270 0.734905 -0.266655 7 1 0 1.828049 1.186507 -1.097954 8 6 0 0.660887 1.506242 0.633180 9 1 0 0.112382 1.117420 1.480053 10 1 0 0.665235 2.585122 0.587029 11 6 0 -1.849033 -0.665594 -0.383639 12 1 0 -2.214945 -1.264442 0.438435 13 1 0 -1.480056 -1.259201 -1.209319 14 6 0 -1.850295 0.662584 -0.383211 15 1 0 -1.482461 1.257423 -1.208514 16 1 0 -2.217338 1.260204 0.439252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.079875 1.804797 0.000000 4 C 1.336349 2.134620 2.127885 0.000000 5 H 2.112184 3.097484 2.479400 1.094194 0.000000 6 C 2.491154 2.799351 3.480666 1.467783 2.162450 7 H 3.405703 3.858835 4.289431 2.162449 2.370193 8 C 3.011358 2.810358 4.090501 2.491153 3.405705 9 H 2.810362 2.234503 3.848081 2.799351 3.858835 10 H 4.090499 3.848074 5.169118 3.480666 4.289435 11 C 2.837428 2.744196 3.311558 3.131491 3.783567 12 H 2.894884 2.555503 3.175485 3.604298 4.327779 13 H 2.837248 3.129513 3.099043 2.963323 3.313058 14 C 3.471397 3.239960 4.222790 3.428822 4.179183 15 H 3.953286 3.926229 4.755305 3.532326 4.116480 16 H 3.997859 3.488527 4.809772 4.086399 4.971681 6 7 8 9 10 6 C 0.000000 7 H 1.094194 0.000000 8 C 1.336348 2.112184 0.000000 9 H 2.134620 3.097484 1.081311 0.000000 10 H 2.127885 2.479401 1.079876 1.804796 0.000000 11 C 3.428572 4.178691 3.471382 3.240314 4.222665 12 H 4.086208 4.971262 3.998128 3.489225 4.810059 13 H 3.531776 4.115513 3.952988 3.926437 4.754783 14 C 3.131571 3.783592 2.837401 2.744218 3.311406 15 H 2.963404 3.313115 2.836845 3.129141 3.098284 16 H 3.604653 4.328231 2.895223 2.555631 3.175921 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804212 0.000000 14 C 1.328179 2.126382 2.124333 0.000000 15 H 2.124333 3.099803 2.516626 1.081786 0.000000 16 H 2.126381 2.524648 3.099802 1.080886 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955442 2.8137940 1.9483211 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0124991732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.750354267706E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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 0.002399139 -0.000164171 0.000834776 2 1 0.000206535 -0.000027403 0.000082070 3 1 0.000270467 -0.000007986 0.000098889 4 6 0.001165887 -0.000016227 0.000199531 5 1 0.000056038 0.000007847 -0.000012053 6 6 0.001166144 0.000018150 0.000199689 7 1 0.000056113 -0.000007761 -0.000012009 8 6 0.002399234 0.000168386 0.000834641 9 1 0.000206492 0.000027773 0.000082038 10 1 0.000270524 0.000008458 0.000098881 11 6 -0.003521929 -0.000004483 -0.001041119 12 1 -0.000336646 0.000000259 -0.000104443 13 1 -0.000239613 0.000000769 -0.000057871 14 6 -0.003522085 -0.000001581 -0.001040808 15 1 -0.000239605 -0.000001153 -0.000057805 16 1 -0.000336695 -0.000000876 -0.000104408 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522085 RMS 0.000950655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279508 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.22520 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676641 -1.505837 0.638022 2 1 0 0.127582 -1.118509 1.485127 3 1 0 0.686901 -2.584778 0.593844 4 6 0 1.286436 -0.732925 -0.265419 5 1 0 1.834467 -1.183296 -1.098625 6 6 0 1.285164 0.734964 -0.265558 7 1 0 1.832262 1.186125 -1.098949 8 6 0 0.674204 1.506989 0.637853 9 1 0 0.125974 1.118870 1.485134 10 1 0 0.682591 2.585938 0.593475 11 6 0 -1.868985 -0.665556 -0.389400 12 1 0 -2.237505 -1.264428 0.431485 13 1 0 -1.495719 -1.259300 -1.213033 14 6 0 -1.870248 0.662512 -0.388970 15 1 0 -1.498124 1.257498 -1.212223 16 1 0 -2.239901 1.260148 0.432305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081239 0.000000 3 H 1.079894 1.804762 0.000000 4 C 1.336206 2.134486 2.127706 0.000000 5 H 2.111998 3.097326 2.479014 1.094259 0.000000 6 C 2.491575 2.800046 3.480974 1.467890 2.162280 7 H 3.405758 3.859369 4.289186 2.162280 2.369422 8 C 3.012827 2.812456 4.092023 2.491575 3.405760 9 H 2.812459 2.237381 3.850461 2.800046 3.859369 10 H 4.092021 3.850455 5.170717 3.480974 4.289189 11 C 2.870868 2.775842 3.344060 3.158574 3.806128 12 H 2.931413 2.593278 3.212761 3.631298 4.350721 13 H 2.864670 3.151983 3.128183 2.985871 3.333018 14 C 3.499013 3.267354 4.248509 3.453572 4.199468 15 H 3.973541 3.945127 4.774861 3.551337 4.132377 16 H 4.024825 3.517303 4.834845 4.110257 4.991457 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336206 2.111998 0.000000 9 H 2.134486 3.097326 1.081239 0.000000 10 H 2.127706 2.479015 1.079894 1.804762 0.000000 11 C 3.453324 4.198977 3.499001 3.267709 4.248387 12 H 4.110065 4.991036 4.025095 3.518000 4.835134 13 H 3.550790 4.131414 3.973248 3.945338 4.774344 14 C 3.158656 3.806156 2.870844 2.775866 3.343913 15 H 2.985952 3.333076 2.864269 3.151611 3.127430 16 H 3.631655 4.351176 2.931755 2.593410 3.213200 11 12 13 14 15 11 C 0.000000 12 H 1.080883 0.000000 13 H 1.081772 1.804082 0.000000 14 C 1.328068 2.126293 2.124315 0.000000 15 H 2.124314 3.099770 2.516799 1.081772 0.000000 16 H 2.126292 2.524578 3.099769 1.080882 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896977 2.7629407 1.9241874 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7084859496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.745400125433E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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 0.001997375 -0.000075360 0.000675309 2 1 0.000177411 -0.000013018 0.000068434 3 1 0.000213997 -0.000002461 0.000079343 4 6 0.001089522 -0.000010554 0.000178255 5 1 0.000056908 0.000004218 -0.000006466 6 6 0.001089702 0.000012352 0.000178345 7 1 0.000056951 -0.000004132 -0.000006442 8 6 0.001997586 0.000078871 0.000675216 9 1 0.000177406 0.000013336 0.000068417 10 1 0.000214048 0.000002836 0.000079335 11 6 -0.003033389 -0.000005816 -0.000859419 12 1 -0.000297226 0.000000758 -0.000090935 13 1 -0.000204755 0.000001316 -0.000044706 14 6 -0.003033524 0.000000597 -0.000859137 15 1 -0.000204752 -0.000001643 -0.000044648 16 1 -0.000297260 -0.000001301 -0.000090901 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033524 RMS 0.000812495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247760 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.48648 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689618 -1.506175 0.642423 2 1 0 0.141115 -1.119202 1.489981 3 1 0 0.703012 -2.585161 0.599887 4 6 0 1.293933 -0.732960 -0.264256 5 1 0 1.839449 -1.183087 -1.099296 6 6 0 1.292662 0.735011 -0.264394 7 1 0 1.837246 1.185924 -1.099619 8 6 0 0.687182 1.507349 0.642254 9 1 0 0.139508 1.119587 1.489988 10 1 0 0.698705 2.586349 0.599517 11 6 0 -1.889100 -0.665526 -0.394952 12 1 0 -2.260862 -1.264403 0.424468 13 1 0 -1.511268 -1.259388 -1.216403 14 6 0 -1.890364 0.662447 -0.394520 15 1 0 -1.513673 1.257560 -1.215589 16 1 0 -2.263261 1.260081 0.425291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804725 0.000000 4 C 1.336085 2.134366 2.127575 0.000000 5 H 2.111891 3.097221 2.478815 1.094300 0.000000 6 C 2.491765 2.800357 3.481122 1.467972 2.162207 7 H 3.405753 3.859598 4.289043 2.162207 2.369012 8 C 3.013524 2.813467 4.092759 2.491765 3.405754 9 H 2.813469 2.238789 3.851619 2.800357 3.859598 10 H 4.092758 3.851615 5.171511 3.481122 4.289045 11 C 2.903898 2.807235 3.375462 3.186429 3.829627 12 H 2.968382 2.631710 3.249572 3.659691 4.375045 13 H 2.891373 3.174042 3.155887 3.008797 3.353631 14 C 3.526256 3.294317 4.273336 3.479063 4.220688 15 H 3.993110 3.963260 4.793344 3.570694 4.148941 16 H 4.052013 3.546206 4.859541 4.135374 5.012551 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.134366 3.097221 1.081184 0.000000 10 H 2.127575 2.478816 1.079907 1.804724 0.000000 11 C 3.478816 4.220199 3.526246 3.294674 4.273219 12 H 4.135182 5.012129 4.052284 3.546903 4.859833 13 H 3.570150 4.147979 3.992821 3.963475 4.792832 14 C 3.186511 3.829656 2.903877 2.807263 3.375320 15 H 3.008878 3.353690 2.890975 3.173671 3.155139 16 H 3.660049 4.375501 2.968725 2.631847 3.250013 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803989 0.000000 14 C 1.327974 2.126209 2.124301 0.000000 15 H 2.124301 3.099739 2.516949 1.081763 0.000000 16 H 2.126208 2.524486 3.099738 1.080884 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853567 2.7128837 1.9003083 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4097961040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.741173348664E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=1.34D-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 0.001655938 -0.000020834 0.000538757 2 1 0.000149615 -0.000004011 0.000055245 3 1 0.000169649 0.000000762 0.000063131 4 6 0.001007132 -0.000006292 0.000160371 5 1 0.000057727 0.000001855 -0.000001630 6 6 0.001007241 0.000007956 0.000160405 7 1 0.000057745 -0.000001767 -0.000001621 8 6 0.001656216 0.000023747 0.000538696 9 1 0.000149636 0.000004281 0.000055240 10 1 0.000169694 -0.000000463 0.000063123 11 6 -0.002605041 -0.000006886 -0.000703756 12 1 -0.000261949 0.000001284 -0.000079686 13 1 -0.000173236 0.000001918 -0.000032583 14 6 -0.002605158 0.000002408 -0.000703501 15 1 -0.000173236 -0.000002196 -0.000032535 16 1 -0.000261973 -0.000001762 -0.000079655 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605158 RMS 0.000692904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261422 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74777 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702238 -1.506222 0.646508 2 1 0 0.154364 -1.119337 1.494460 3 1 0 0.718044 -2.585244 0.605492 4 6 0 1.302020 -0.732985 -0.263007 5 1 0 1.845327 -1.183016 -1.099566 6 6 0 1.300750 0.735050 -0.263145 7 1 0 1.843125 1.185861 -1.099889 8 6 0 0.699805 1.507419 0.646339 9 1 0 0.152760 1.119746 1.494467 10 1 0 0.713741 2.586459 0.605121 11 6 0 -1.909361 -0.665503 -0.400268 12 1 0 -2.285092 -1.264373 0.417354 13 1 0 -1.526538 -1.259464 -1.219328 14 6 0 -1.910625 0.662389 -0.399834 15 1 0 -1.528943 1.257613 -1.218509 16 1 0 -2.287494 1.260006 0.418180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804685 0.000000 4 C 1.335983 2.134262 2.127482 0.000000 5 H 2.111845 3.097158 2.478757 1.094322 0.000000 6 C 2.491783 2.800380 3.481153 1.468036 2.162207 7 H 3.405707 3.859598 4.288982 2.162207 2.368878 8 C 3.013642 2.813656 4.092908 2.491783 3.405707 9 H 2.813658 2.239083 3.851854 2.800380 3.859599 10 H 4.092907 3.851850 5.171705 3.481154 4.288984 11 C 2.936494 2.838119 3.405908 3.215021 3.854156 12 H 3.005851 2.670606 3.286171 3.689531 4.400912 13 H 2.917135 3.195264 3.182108 3.031909 3.374858 14 C 3.553134 3.320705 4.297407 3.505265 4.242915 15 H 4.011887 3.980404 4.810767 3.590239 4.166115 16 H 4.079541 3.575237 4.884086 4.161808 5.035089 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335983 2.111845 0.000000 9 H 2.134262 3.097158 1.081143 0.000000 10 H 2.127483 2.478758 1.079917 1.804684 0.000000 11 C 3.505020 4.242425 3.553128 3.321066 4.297293 12 H 4.161614 5.034665 4.079813 3.575936 4.884379 13 H 3.589698 4.165154 4.011603 3.980624 4.810259 14 C 3.215105 3.854185 2.936477 2.838153 3.405771 15 H 3.031989 3.374916 2.916740 3.194897 3.181366 16 H 3.689889 4.401368 3.006197 2.670750 3.286615 11 12 13 14 15 11 C 0.000000 12 H 1.080891 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327894 2.126131 2.124291 0.000000 15 H 2.124291 3.099713 2.517078 1.081758 0.000000 16 H 2.126130 2.524380 3.099712 1.080890 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823245 2.6637205 1.8766500 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1162093016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.737573734142E-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 0.001367520 0.000007519 0.000422346 2 1 0.000123889 0.000000794 0.000043101 3 1 0.000134996 0.000002266 0.000049452 4 6 0.000922285 -0.000003083 0.000145861 5 1 0.000058196 0.000000486 0.000002369 6 6 0.000922332 0.000004608 0.000145848 7 1 0.000058195 -0.000000398 0.000002367 8 6 0.001367825 -0.000005114 0.000422313 9 1 0.000123927 -0.000000570 0.000043105 10 1 0.000135034 -0.000002028 0.000049442 11 6 -0.002231366 -0.000007964 -0.000571276 12 1 -0.000230753 0.000001950 -0.000070739 13 1 -0.000144919 0.000002666 -0.000021235 14 6 -0.002231470 0.000004133 -0.000571049 15 1 -0.000144921 -0.000002899 -0.000021195 16 1 -0.000230769 -0.000002369 -0.000070710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231470 RMS 0.000589752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393937 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00905 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714486 -1.506083 0.650226 2 1 0 0.167115 -1.119112 1.498428 3 1 0 0.732152 -2.585136 0.610598 4 6 0 1.310683 -0.733003 -0.261647 5 1 0 1.852221 -1.183034 -1.099365 6 6 0 1.309414 0.735081 -0.261786 7 1 0 1.850017 1.185890 -1.099689 8 6 0 0.712056 1.507301 0.650057 9 1 0 0.165517 1.119545 1.498436 10 1 0 0.727853 2.586375 0.610226 11 6 0 -1.929748 -0.665486 -0.405319 12 1 0 -2.310318 -1.264340 0.410088 13 1 0 -1.541321 -1.259529 -1.221677 14 6 0 -1.931013 0.662337 -0.404883 15 1 0 -1.543726 1.257655 -1.220853 16 1 0 -2.312723 1.259928 0.410918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081114 0.000000 3 H 1.079925 1.804642 0.000000 4 C 1.335896 2.134172 2.127418 0.000000 5 H 2.111841 3.097127 2.478793 1.094332 0.000000 6 C 2.491691 2.800220 3.481109 1.468084 2.162254 7 H 3.405635 3.859456 4.288978 2.162254 2.368925 8 C 3.013385 2.813315 4.092677 2.491690 3.405636 9 H 2.813316 2.238658 3.851492 2.800219 3.859457 10 H 4.092676 3.851489 5.171513 3.481109 4.288980 11 C 2.968628 2.868251 3.435528 3.244317 3.879799 12 H 3.043936 2.709843 3.322850 3.720913 4.428520 13 H 2.941679 3.215189 3.206734 3.054966 3.396607 14 C 3.579660 3.346386 4.320848 3.532150 4.266211 15 H 4.029728 3.996310 4.827098 3.609771 4.183799 16 H 4.107563 3.604456 4.908732 4.189652 5.059226 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.134172 3.097127 1.081113 0.000000 10 H 2.127418 2.478794 1.079925 1.804642 0.000000 11 C 3.531905 4.265720 3.579657 3.346752 4.320738 12 H 4.189458 5.058798 4.107837 3.605158 4.909027 13 H 3.609231 4.182837 4.029447 3.996536 4.826593 14 C 3.244400 3.879826 2.968615 2.868292 3.435395 15 H 3.055045 3.396663 2.941288 3.214827 3.205997 16 H 3.721272 4.428974 3.044284 2.709995 3.323295 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126061 2.124284 0.000000 15 H 2.124284 3.099693 2.517186 1.081759 0.000000 16 H 2.126060 2.524269 3.099692 1.080901 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804013 2.6155401 1.8531785 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8274735563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.734512915899E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-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 0.001124863 0.000018055 0.000323816 2 1 0.000100691 0.000002692 0.000032303 3 1 0.000107866 0.000002609 0.000037858 4 6 0.000838216 -0.000000680 0.000133987 5 1 0.000058153 -0.000000179 0.000005555 6 6 0.000838218 0.000002068 0.000133942 7 1 0.000058135 0.000000268 0.000005543 8 6 0.001125163 -0.000016078 0.000323801 9 1 0.000100739 -0.000002509 0.000032315 10 1 0.000107897 -0.000002418 0.000037849 11 6 -0.001906863 -0.000009327 -0.000459137 12 1 -0.000203374 0.000002901 -0.000064192 13 1 -0.000119684 0.000003690 -0.000010287 14 6 -0.001906953 0.000006058 -0.000458933 15 1 -0.000119685 -0.000003884 -0.000010253 16 1 -0.000203383 -0.000003267 -0.000064167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906953 RMS 0.000501084 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 = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002828975 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.27034 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726338 -1.505851 0.653526 2 1 0 0.179167 -1.118712 1.501753 3 1 0 0.745462 -2.584929 0.615132 4 6 0 1.319912 -0.733014 -0.260154 5 1 0 1.860241 -1.183098 -1.098626 6 6 0 1.318642 0.735107 -0.260294 7 1 0 1.858035 1.185966 -1.098952 8 6 0 0.723911 1.507090 0.653357 9 1 0 0.177575 1.119166 1.501763 10 1 0 0.741166 2.586193 0.614759 11 6 0 -1.950238 -0.665474 -0.410070 12 1 0 -2.336718 -1.264308 0.402587 13 1 0 -1.555350 -1.259584 -1.223283 14 6 0 -1.951504 0.662290 -0.409632 15 1 0 -1.557755 1.257688 -1.222455 16 1 0 -2.339125 1.259848 0.403420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804600 0.000000 4 C 1.335821 2.134099 2.127372 0.000000 5 H 2.111858 3.097116 2.478877 1.094334 0.000000 6 C 2.491542 2.799974 3.481027 1.468121 2.162323 7 H 3.405554 3.859250 4.289004 2.162323 2.369065 8 C 3.012941 2.812713 4.092254 2.491542 3.405554 9 H 2.812714 2.237879 3.850836 2.799975 3.859250 10 H 4.092254 3.850833 5.171124 3.481027 4.289005 11 C 3.000255 2.897388 3.464412 3.274281 3.906635 12 H 3.082795 2.749371 3.359918 3.753990 4.458105 13 H 2.964652 3.233298 3.229559 3.077665 3.418721 14 C 3.605825 3.371219 4.343754 3.559688 4.290638 15 H 4.046422 4.010671 4.842236 3.629033 4.201841 16 H 4.136267 3.633961 4.933742 4.219049 5.085156 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.134099 3.097116 1.081093 0.000000 10 H 2.127372 2.478878 1.079931 1.804599 0.000000 11 C 3.559443 4.290143 3.605826 3.371592 4.343646 12 H 4.218854 5.084724 4.136542 3.634668 4.934039 13 H 3.628494 4.200877 4.046145 4.010905 4.841733 14 C 3.274364 3.906659 3.000247 2.897438 3.464283 15 H 3.077743 3.418774 2.964266 3.232944 3.228826 16 H 3.754348 4.458557 3.083145 2.749532 3.360364 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081767 1.803888 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.124279 3.099679 2.517273 1.081767 0.000000 16 H 2.125997 2.524158 3.099678 1.080917 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794227 2.5684270 1.8298724 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5434887746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.731913034315E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000921208 0.000018325 0.000241185 2 1 0.000080228 0.000002881 0.000022899 3 1 0.000086469 0.000002297 0.000028141 4 6 0.000757551 0.000001058 0.000123773 5 1 0.000057548 -0.000000405 0.000008041 6 6 0.000757503 0.000000198 0.000123693 7 1 0.000057514 0.000000494 0.000008017 8 6 0.000921497 -0.000016707 0.000241192 9 1 0.000080288 -0.000002734 0.000022922 10 1 0.000086490 -0.000002143 0.000028129 11 6 -0.001626246 -0.000011319 -0.000364620 12 1 -0.000179383 0.000004348 -0.000060280 13 1 -0.000097477 0.000005187 0.000000789 14 6 -0.001626328 0.000008534 -0.000364440 15 1 -0.000097475 -0.000005348 0.000000816 16 1 -0.000179386 -0.000004666 -0.000060257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626328 RMS 0.000425162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003978891 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53161 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737759 -1.505597 0.656354 2 1 0 0.190317 -1.118275 1.504305 3 1 0 0.758057 -2.584697 0.619030 4 6 0 1.329700 -0.733020 -0.258512 5 1 0 1.869500 -1.183174 -1.097287 6 6 0 1.328429 0.735130 -0.258652 7 1 0 1.867286 1.186057 -1.097619 8 6 0 0.735336 1.506856 0.656185 9 1 0 0.188735 1.118751 1.504320 10 1 0 0.753764 2.585983 0.618654 11 6 0 -1.970798 -0.665465 -0.414481 12 1 0 -2.364529 -1.264280 0.394730 13 1 0 -1.568285 -1.259626 -1.223930 14 6 0 -1.972065 0.662246 -0.414040 15 1 0 -1.570691 1.257710 -1.223098 16 1 0 -2.366938 1.259770 0.395568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804560 0.000000 4 C 1.335757 2.134043 2.127337 0.000000 5 H 2.111883 3.097120 2.478975 1.094334 0.000000 6 C 2.491382 2.799720 3.480934 1.468150 2.162396 7 H 3.405474 3.859039 4.289040 2.162396 2.369233 8 C 3.012453 2.812058 4.091785 2.491381 3.405474 9 H 2.812058 2.237027 3.850116 2.799720 3.859040 10 H 4.091785 3.850114 5.170682 3.480934 4.289041 11 C 3.031301 2.925268 3.492599 3.304872 3.934735 12 H 3.122638 2.789213 3.397698 3.788970 4.489955 13 H 2.985600 3.248989 3.250259 3.099624 3.440966 14 C 3.631588 3.395026 4.366170 3.587842 4.316251 15 H 4.061667 4.023081 4.855986 3.647698 4.220031 16 H 4.165862 3.663871 4.959381 4.250196 5.113120 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111883 0.000000 9 H 2.134043 3.097120 1.081079 0.000000 10 H 2.127338 2.478975 1.079937 1.804559 0.000000 11 C 3.587597 4.315751 3.631592 3.395410 4.366065 12 H 4.249999 5.112682 4.166139 3.664585 4.959679 13 H 3.647159 4.219061 4.061394 4.023325 4.855485 14 C 3.304954 3.934753 3.031298 2.925331 3.492473 15 H 3.099701 3.441013 2.985220 3.248646 3.249531 16 H 3.789326 4.490400 3.122991 2.789388 3.398144 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125945 2.124277 0.000000 15 H 2.124277 3.099674 2.517337 1.081782 0.000000 16 H 2.125944 2.524052 3.099674 1.080937 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792915 2.5224706 1.8067349 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2644899585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729705369908E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750630 0.000014204 0.000172535 2 1 0.000062543 0.000002284 0.000014758 3 1 0.000069412 0.000001737 0.000020166 4 6 0.000682125 0.000002159 0.000114421 5 1 0.000056399 -0.000000391 0.000010010 6 6 0.000682022 -0.000001028 0.000114307 7 1 0.000056351 0.000000479 0.000009976 8 6 0.000750907 -0.000012887 0.000172562 9 1 0.000062609 -0.000002170 0.000014791 10 1 0.000069425 -0.000001612 0.000020153 11 6 -0.001384618 -0.000014431 -0.000285218 12 1 -0.000158173 0.000006618 -0.000059471 13 1 -0.000078389 0.000007466 0.000012747 14 6 -0.001384695 0.000012066 -0.000285055 15 1 -0.000078383 -0.000007601 0.000012771 16 1 -0.000158167 -0.000006893 -0.000059454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384695 RMS 0.000360456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006563429 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.79288 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748695 -1.505364 0.658653 2 1 0 0.200362 -1.117888 1.505947 3 1 0 0.769972 -2.584484 0.622238 4 6 0 1.340047 -0.733022 -0.256712 5 1 0 1.880104 -1.183242 -1.095288 6 6 0 1.338774 0.735149 -0.256855 7 1 0 1.877880 1.186142 -1.095628 8 6 0 0.746276 1.506642 0.658484 9 1 0 0.198794 1.118381 1.505969 10 1 0 0.765680 2.585791 0.621860 11 6 0 -1.991379 -0.665461 -0.418501 12 1 0 -2.394049 -1.264258 0.386348 13 1 0 -1.579696 -1.259654 -1.223336 14 6 0 -1.992647 0.662206 -0.418058 15 1 0 -1.582102 1.257721 -1.222499 16 1 0 -2.396460 1.259696 0.387189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804523 0.000000 4 C 1.335702 2.134003 2.127310 0.000000 5 H 2.111908 3.097132 2.479066 1.094335 0.000000 6 C 2.491234 2.799500 3.480848 1.468172 2.162460 7 H 3.405402 3.858861 4.289072 2.162460 2.369385 8 C 3.012007 2.811472 4.091356 2.491234 3.405402 9 H 2.811472 2.236270 3.849472 2.799500 3.858862 10 H 4.091355 3.849471 5.170276 3.480848 4.289073 11 C 3.061651 2.951596 3.520063 3.336036 3.964154 12 H 3.163720 2.829469 3.436520 3.826122 4.524400 13 H 3.003940 3.261547 3.268372 3.120352 3.463011 14 C 3.656860 3.417575 4.388083 3.616565 4.343100 15 H 4.075044 4.033003 4.868043 3.665346 4.238084 16 H 4.196576 3.694320 4.985906 4.283342 5.143411 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.134003 3.097132 1.081071 0.000000 10 H 2.127310 2.479066 1.079944 1.804522 0.000000 11 C 3.616318 4.342591 3.656868 3.417972 4.387979 12 H 4.283142 5.142965 4.196855 3.695045 4.986204 13 H 3.664804 4.237104 4.074775 4.033260 4.867543 14 C 3.336116 3.964162 3.061653 2.951676 3.519939 15 H 3.120427 3.463047 3.003565 3.261218 3.267645 16 H 3.826475 4.524836 3.164076 2.829661 3.436964 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327667 2.125901 2.124276 0.000000 15 H 2.124276 3.099681 2.517377 1.081808 0.000000 16 H 2.125901 2.523955 3.099681 1.080964 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799950 2.4777775 1.7838016 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9911914455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.727829071687E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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 0.000608138 0.000009515 0.000115844 2 1 0.000047567 0.000001477 0.000007626 3 1 0.000055676 0.000001200 0.000013777 4 6 0.000613026 0.000002573 0.000105590 5 1 0.000054748 -0.000000249 0.000011705 6 6 0.000612874 -0.000001559 0.000105439 7 1 0.000054687 0.000000336 0.000011657 8 6 0.000608406 -0.000008447 0.000115893 9 1 0.000047640 -0.000001392 0.000007673 10 1 0.000055681 -0.000001098 0.000013760 11 6 -0.001177554 -0.000019428 -0.000218662 12 1 -0.000138900 0.000010217 -0.000062607 13 1 -0.000062742 0.000011022 0.000026696 14 6 -0.001177630 0.000017421 -0.000218515 15 1 -0.000062729 -0.000011139 0.000026716 16 1 -0.000138886 -0.000010449 -0.000062594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177630 RMS 0.000305643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011455199 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05412 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759073 -1.505171 0.660364 2 1 0 0.209088 -1.117581 1.506532 3 1 0 0.781194 -2.584307 0.624720 4 6 0 1.350945 -0.733022 -0.254758 5 1 0 1.892152 -1.183293 -1.092569 6 6 0 1.349669 0.735167 -0.254905 7 1 0 1.889912 1.186211 -1.092921 8 6 0 0.756659 1.506468 0.660196 9 1 0 0.207538 1.118091 1.506565 10 1 0 0.776902 2.585634 0.624338 11 6 0 -2.011905 -0.665459 -0.422069 12 1 0 -2.425636 -1.264244 0.377208 13 1 0 -1.589044 -1.259667 -1.221133 14 6 0 -2.013173 0.662169 -0.421624 15 1 0 -1.591452 1.257720 -1.220291 16 1 0 -2.428048 1.259626 0.378054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081070 0.000000 3 H 1.079951 1.804490 0.000000 4 C 1.335655 2.133980 2.127289 0.000000 5 H 2.111930 3.097152 2.479144 1.094338 0.000000 6 C 2.491111 2.799332 3.480777 1.468189 2.162512 7 H 3.405340 3.858729 4.289098 2.162512 2.369506 8 C 3.011640 2.811005 4.091002 2.491110 3.405341 9 H 2.811005 2.235672 3.848959 2.799332 3.858730 10 H 4.091002 3.848958 5.169943 3.480777 4.289098 11 C 3.091132 2.976025 3.546709 3.367687 3.994920 12 H 3.206337 2.870305 3.476721 3.865766 4.561808 13 H 3.018933 3.270111 3.283272 3.139231 3.484406 14 C 3.681496 3.438567 4.409414 3.645778 4.371208 15 H 4.086000 4.039747 4.877979 3.681440 4.255626 16 H 4.228657 3.725461 5.013572 4.318783 5.176361 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.133980 3.097152 1.081069 0.000000 10 H 2.127289 2.479144 1.079951 1.804489 0.000000 11 C 3.645528 4.370687 3.681510 3.438983 4.409310 12 H 4.318580 5.175903 4.228940 3.726201 5.013869 13 H 3.680896 4.254632 4.085735 4.040022 4.877479 14 C 3.367763 3.994914 3.091141 2.976128 3.546586 15 H 3.139303 3.484427 3.018565 3.269802 3.282546 16 H 3.866114 4.562230 3.206696 2.870520 3.477162 11 12 13 14 15 11 C 0.000000 12 H 1.081000 0.000000 13 H 1.081849 1.804052 0.000000 14 C 1.327629 2.125871 2.124278 0.000000 15 H 2.124277 3.099705 2.517388 1.081849 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816024 2.4344898 1.7611450 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7248874837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.726229951715E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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 0.000489655 0.000006228 0.000069005 2 1 0.000035190 0.000000711 0.000001187 3 1 0.000044535 0.000000820 0.000008749 4 6 0.000550737 0.000002173 0.000097410 5 1 0.000052628 -0.000000010 0.000013399 6 6 0.000550527 -0.000001269 0.000097222 7 1 0.000052554 0.000000098 0.000013331 8 6 0.000489921 -0.000005362 0.000069080 9 1 0.000035271 -0.000000650 0.000001253 10 1 0.000044532 -0.000000738 0.000008730 11 6 -0.001001146 -0.000027468 -0.000162955 12 1 -0.000120364 0.000015933 -0.000071058 13 1 -0.000051249 0.000016619 0.000044253 14 6 -0.001001228 0.000025764 -0.000162821 15 1 -0.000051224 -0.000016729 0.000044265 16 1 -0.000120338 -0.000016120 -0.000071049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001228 RMS 0.000259638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020485394 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31535 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768796 -1.505018 0.661423 2 1 0 0.216273 -1.117354 1.505909 3 1 0 0.791670 -2.584169 0.626445 4 6 0 1.362374 -0.733019 -0.252662 5 1 0 1.905722 -1.183326 -1.089075 6 6 0 1.361092 0.735182 -0.252813 7 1 0 1.903458 1.186266 -1.089444 8 6 0 0.766389 1.506332 0.661258 9 1 0 0.214748 1.117878 1.505957 10 1 0 0.787376 2.585514 0.626058 11 6 0 -2.032263 -0.665460 -0.425113 12 1 0 -2.459679 -1.264240 0.367003 13 1 0 -1.595690 -1.259661 -1.216858 14 6 0 -2.033532 0.662135 -0.424666 15 1 0 -1.598098 1.257704 -1.216011 16 1 0 -2.462093 1.259562 0.367853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081075 0.000000 3 H 1.079960 1.804463 0.000000 4 C 1.335616 2.133971 2.127273 0.000000 5 H 2.111949 3.097181 2.479210 1.094344 0.000000 6 C 2.491012 2.799215 3.480723 1.468202 2.162551 7 H 3.405291 3.858642 4.289117 2.162551 2.369593 8 C 3.011351 2.810656 4.090727 2.491012 3.405291 9 H 2.810657 2.235232 3.848575 2.799215 3.858643 10 H 4.090727 3.848574 5.169684 3.480722 4.289117 11 C 3.119512 2.998160 3.572369 3.399686 4.027003 12 H 3.250802 2.911941 3.518636 3.908232 4.602547 13 H 3.029676 3.273670 3.294172 3.155498 3.504574 14 C 3.705292 3.457647 4.430022 3.675353 4.400555 15 H 4.093847 4.042485 4.885245 3.695323 4.272176 16 H 4.262362 3.757464 5.042629 4.356830 5.212307 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.133972 3.097181 1.081074 0.000000 10 H 2.127273 2.479210 1.079960 1.804462 0.000000 11 C 3.675098 4.400014 3.705312 3.458090 4.429916 12 H 4.356622 5.211831 4.262648 3.758226 5.042923 13 H 3.694773 4.271163 4.093587 4.042784 4.884743 14 C 3.399756 4.026976 3.119528 2.998294 3.572244 15 H 3.155564 3.504571 3.029316 3.273389 3.293445 16 H 3.908573 4.602947 3.251165 2.912187 3.519071 11 12 13 14 15 11 C 0.000000 12 H 1.081051 0.000000 13 H 1.081911 1.804194 0.000000 14 C 1.327596 2.125855 2.124283 0.000000 15 H 2.124283 3.099751 2.517367 1.081911 0.000000 16 H 2.125855 2.523803 3.099750 1.081050 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842461 2.3928049 1.7388789 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4675236089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.724859303597E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 0.000391887 0.000005057 0.000029945 2 1 0.000025294 0.000000020 -0.000004901 3 1 0.000035483 0.000000637 0.000004827 4 6 0.000495319 0.000000805 0.000090322 5 1 0.000050055 0.000000347 0.000015385 6 6 0.000495050 -0.000000007 0.000090083 7 1 0.000049975 -0.000000256 0.000015290 8 6 0.000392160 -0.000004351 0.000030052 9 1 0.000025375 0.000000018 -0.000004808 10 1 0.000035475 -0.000000569 0.000004805 11 6 -0.000852002 -0.000040242 -0.000116372 12 1 -0.000100834 0.000024907 -0.000086827 13 1 -0.000045195 0.000025380 0.000067634 14 6 -0.000852100 0.000038794 -0.000116246 15 1 -0.000045153 -0.000025497 0.000067638 16 1 -0.000100791 -0.000025042 -0.000086826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852100 RMS 0.000221670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036663342 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.57654 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777750 -1.504899 0.661767 2 1 0 0.221702 -1.117190 1.503932 3 1 0 0.801316 -2.584063 0.627382 4 6 0 1.374282 -0.733014 -0.250442 5 1 0 1.920838 -1.183343 -1.084762 6 6 0 1.372993 0.735197 -0.250599 7 1 0 1.918542 1.186308 -1.085155 8 6 0 0.775350 1.506229 0.661605 9 1 0 0.220210 1.117725 1.504002 10 1 0 0.797018 2.585425 0.626988 11 6 0 -2.052292 -0.665463 -0.427552 12 1 0 -2.496538 -1.264247 0.355342 13 1 0 -1.598926 -1.259634 -1.209951 14 6 0 -2.053562 0.662104 -0.427103 15 1 0 -1.601334 1.257672 -1.209099 16 1 0 -2.498953 1.259506 0.356197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081087 0.000000 3 H 1.079969 1.804441 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097220 2.479270 1.094353 0.000000 6 C 2.490935 2.799141 3.480682 1.468211 2.162581 7 H 3.405251 3.858593 4.289134 2.162581 2.369652 8 C 3.011129 2.810403 4.090517 2.490935 3.405251 9 H 2.810403 2.234916 3.848296 2.799141 3.858594 10 H 4.090517 3.848295 5.169489 3.480682 4.289134 11 C 3.146492 3.017571 3.596803 3.431814 4.060281 12 H 3.297389 2.954609 3.562551 3.953788 4.646897 13 H 3.035139 3.271106 3.300161 3.168273 3.522815 14 C 3.727984 3.474422 4.449704 3.705088 4.431031 15 H 4.097802 4.040293 4.889204 3.706231 4.287156 16 H 4.297917 3.790507 5.073297 4.397738 5.251516 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.133978 3.097220 1.081086 0.000000 10 H 2.127263 2.479270 1.079969 1.804440 0.000000 11 C 3.704826 4.430464 3.728011 3.474900 4.449594 12 H 4.397523 5.251017 4.298207 3.791297 5.073586 13 H 3.705672 4.286115 4.097548 4.040623 4.888698 14 C 3.431876 4.060225 3.146517 3.017747 3.596675 15 H 3.168331 3.522780 3.034789 3.270860 3.299430 16 H 3.954120 4.647269 3.297757 2.954895 3.562978 11 12 13 14 15 11 C 0.000000 12 H 1.081120 0.000000 13 H 1.082002 1.804404 0.000000 14 C 1.327567 2.125859 2.124294 0.000000 15 H 2.124293 3.099829 2.517307 1.082002 0.000000 16 H 2.125858 2.523754 3.099828 1.081120 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880936 2.3529915 1.7171617 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2217295223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.723672813283E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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 0.000312189 0.000006088 -0.000003176 2 1 0.000017756 -0.000000660 -0.000010950 3 1 0.000028158 0.000000641 0.000001766 4 6 0.000446612 -0.000001703 0.000084841 5 1 0.000047028 0.000000864 0.000017920 6 6 0.000446280 0.000002396 0.000084542 7 1 0.000046943 -0.000000768 0.000017784 8 6 0.000312478 -0.000005502 -0.000003027 9 1 0.000017836 0.000000675 -0.000010815 10 1 0.000028144 -0.000000582 0.000001737 11 6 -0.000727218 -0.000059904 -0.000077472 12 1 -0.000077920 0.000038599 -0.000112381 13 1 -0.000046580 0.000038741 0.000099487 14 6 -0.000727345 0.000058670 -0.000077347 15 1 -0.000046512 -0.000038885 0.000099481 16 1 -0.000077850 -0.000038668 -0.000112390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727345 RMS 0.000191491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064402465 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.83769 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785812 -1.504806 0.661343 2 1 0 0.225202 -1.117074 1.500493 3 1 0 0.810035 -2.583982 0.627508 4 6 0 1.386570 -0.733007 -0.248125 5 1 0 1.937435 -1.183349 -1.079613 6 6 0 1.385269 0.735211 -0.248291 7 1 0 1.935093 1.186340 -1.080041 8 6 0 0.783421 1.506150 0.661186 9 1 0 0.223756 1.117616 1.500595 10 1 0 0.805729 2.585360 0.627105 11 6 0 -2.071780 -0.665467 -0.429312 12 1 0 -2.536432 -1.264266 0.341771 13 1 0 -1.598089 -1.259582 -1.199797 14 6 0 -2.073050 0.662075 -0.428860 15 1 0 -1.600499 1.257620 -1.198941 16 1 0 -2.538846 1.259458 0.342630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804426 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111990 3.097270 2.479328 1.094364 0.000000 6 C 2.490875 2.799100 3.480655 1.468218 2.162604 7 H 3.405222 3.858575 4.289150 2.162604 2.369690 8 C 3.010957 2.810222 4.090357 2.490875 3.405222 9 H 2.810222 2.234690 3.848094 2.799100 3.858576 10 H 4.090358 3.848094 5.169344 3.480655 4.289150 11 C 3.171728 3.033847 3.619728 3.463752 4.094497 12 H 3.346235 2.998487 3.608620 4.002518 4.694930 13 H 3.034299 3.261330 3.300325 3.176658 3.538388 14 C 3.749269 3.488516 4.468219 3.734688 4.462406 15 H 4.097089 4.032282 4.889222 3.713385 4.299947 16 H 4.335446 3.824724 5.105702 4.441599 5.294070 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111989 0.000000 9 H 2.133998 3.097270 1.081106 0.000000 10 H 2.127260 2.479328 1.079978 1.804425 0.000000 11 C 3.734415 4.461802 3.749304 3.489041 4.468104 12 H 4.441375 5.293539 4.335741 3.825554 5.105983 13 H 3.712814 4.298867 4.096843 4.032655 4.888710 14 C 3.463802 4.094399 3.171764 3.034078 3.619593 15 H 3.176705 3.538309 3.033960 3.261134 3.299586 16 H 4.002837 4.695261 3.346610 2.998828 3.609034 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804699 0.000000 14 C 1.327543 2.125884 2.124312 0.000000 15 H 2.124311 3.099947 2.517203 1.082129 0.000000 16 H 2.125883 2.523725 3.099946 1.081216 1.804700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933105 2.3153818 1.6961926 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9907008148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.722629809571E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-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 0.000248366 0.000009114 -0.000031752 2 1 0.000012424 -0.000001390 -0.000017133 3 1 0.000022282 0.000000800 -0.000000638 4 6 0.000404361 -0.000005379 0.000081315 5 1 0.000043572 0.000001568 0.000021144 6 6 0.000403950 0.000005959 0.000080928 7 1 0.000043488 -0.000001459 0.000020946 8 6 0.000248686 -0.000008604 -0.000031544 9 1 0.000012497 0.000001381 -0.000016933 10 1 0.000022262 -0.000000748 -0.000000676 11 6 -0.000624280 -0.000088529 -0.000045106 12 1 -0.000048752 0.000058411 -0.000149773 13 1 -0.000057932 0.000058088 0.000142007 14 6 -0.000624454 0.000087469 -0.000044978 15 1 -0.000057825 -0.000058288 0.000141988 16 1 -0.000048645 -0.000058394 -0.000149795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624454 RMS 0.000169658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106079816 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.09881 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792885 -1.504734 0.660133 2 1 0 0.226704 -1.116992 1.495566 3 1 0 0.817743 -2.583922 0.626827 4 6 0 1.399085 -0.732999 -0.245744 5 1 0 1.955324 -1.183346 -1.073663 6 6 0 1.397768 0.735224 -0.245922 7 1 0 1.952918 1.186366 -1.074138 8 6 0 0.790505 1.506090 0.659982 9 1 0 0.225318 1.117537 1.495710 10 1 0 0.813425 2.585313 0.626412 11 6 0 -2.090490 -0.665472 -0.430343 12 1 0 -2.579289 -1.264297 0.325819 13 1 0 -1.592757 -1.259502 -1.185827 14 6 0 -2.091760 0.662049 -0.429888 15 1 0 -1.595166 1.257546 -1.184966 16 1 0 -2.581704 1.259419 0.326682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081136 0.000000 3 H 1.079988 1.804417 0.000000 4 C 1.335540 2.134031 2.127264 0.000000 5 H 2.112014 3.097332 2.479389 1.094378 0.000000 6 C 2.490829 2.799085 3.480639 1.468224 2.162622 7 H 3.405201 3.858582 4.289169 2.162621 2.369713 8 C 3.010825 2.810094 4.090237 2.490829 3.405201 9 H 2.810094 2.234529 3.847951 2.799085 3.858583 10 H 4.090237 3.847951 5.169236 3.480639 4.289169 11 C 3.194895 3.046700 3.640862 3.495107 4.129245 12 H 3.397224 3.043616 3.656753 4.054186 4.746347 13 H 3.026383 3.243549 3.293981 3.179950 3.550670 14 C 3.768856 3.499662 4.485330 3.763784 4.494310 15 H 4.091133 4.017822 4.884834 3.716174 4.310026 16 H 4.374881 3.860151 5.139805 4.488216 5.339727 6 7 8 9 10 6 C 0.000000 7 H 1.094377 0.000000 8 C 1.335539 2.112013 0.000000 9 H 2.134031 3.097331 1.081135 0.000000 10 H 2.127264 2.479389 1.079988 1.804415 0.000000 11 C 3.763497 4.493655 3.768903 3.500253 4.485204 12 H 4.487979 5.339151 4.375182 3.861036 5.140074 13 H 3.715588 4.308893 4.090898 4.018252 4.884314 14 C 3.495141 4.129091 3.194946 3.047007 3.640716 15 H 3.179981 3.550528 3.026060 3.243423 3.293230 16 H 4.054486 4.746623 3.397607 3.044031 3.657148 11 12 13 14 15 11 C 0.000000 12 H 1.081339 0.000000 13 H 1.082296 1.805087 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124336 3.100107 2.517049 1.082296 0.000000 16 H 2.125931 2.523717 3.100106 1.081339 1.805088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000153 2.2803141 1.6761862 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7777327629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.721693231141E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=1.81D-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 0.000198482 0.000013646 -0.000056532 2 1 0.000009040 -0.000002180 -0.000023355 3 1 0.000017645 0.000001071 -0.000002531 4 6 0.000368261 -0.000010005 0.000079713 5 1 0.000039798 0.000002428 0.000024944 6 6 0.000367755 0.000010458 0.000079199 7 1 0.000039726 -0.000002297 0.000024655 8 6 0.000198848 -0.000013168 -0.000056238 9 1 0.000009093 0.000002140 -0.000023061 10 1 0.000017621 -0.000001019 -0.000002581 11 6 -0.000540897 -0.000126790 -0.000018431 12 1 -0.000010883 0.000084795 -0.000198807 13 1 -0.000081390 0.000083872 0.000195098 14 6 -0.000541136 0.000125872 -0.000018291 15 1 -0.000081234 -0.000084157 0.000195061 16 1 -0.000010728 -0.000084667 -0.000198845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541136 RMS 0.000157503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169545477 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.35990 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798936 -1.504678 0.658173 2 1 0 0.226299 -1.116936 1.489240 3 1 0 0.824417 -2.583878 0.625387 4 6 0 1.411643 -0.732991 -0.243335 5 1 0 1.974186 -1.183336 -1.067005 6 6 0 1.410305 0.735237 -0.243530 7 1 0 1.971694 1.186387 -1.067544 8 6 0 0.796571 1.506045 0.658032 9 1 0 0.224994 1.117482 1.489444 10 1 0 0.820082 2.585281 0.624957 11 6 0 -2.108218 -0.665478 -0.430649 12 1 0 -2.624653 -1.264339 0.307095 13 1 0 -1.582963 -1.259392 -1.167654 14 6 0 -2.109488 0.662025 -0.430193 15 1 0 -1.585372 1.257449 -1.166790 16 1 0 -2.627068 1.259389 0.307963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081171 0.000000 3 H 1.079999 1.804413 0.000000 4 C 1.335525 2.134074 2.127274 0.000000 5 H 2.112040 3.097404 2.479451 1.094393 0.000000 6 C 2.490795 2.799091 3.480633 1.468229 2.162636 7 H 3.405186 3.858608 4.289191 2.162635 2.369724 8 C 3.010724 2.810009 4.090148 2.490795 3.405186 9 H 2.810008 2.234419 3.847853 2.799091 3.858609 10 H 4.090148 3.847853 5.169161 3.480633 4.289191 11 C 3.215795 3.056102 3.660030 3.525488 4.164030 12 H 3.449925 3.089841 3.706559 4.108161 4.800420 13 H 3.011189 3.217578 3.280967 3.177913 3.559386 14 C 3.786565 3.507824 4.500882 3.792011 4.526288 15 H 4.079800 3.996793 4.875939 3.714394 4.317157 16 H 4.415905 3.896670 5.175346 4.537036 5.387854 6 7 8 9 10 6 C 0.000000 7 H 1.094392 0.000000 8 C 1.335525 2.112039 0.000000 9 H 2.134074 3.097402 1.081169 0.000000 10 H 2.127274 2.479450 1.079999 1.804411 0.000000 11 C 3.791704 4.525564 3.786626 3.508502 4.500742 12 H 4.536780 5.387216 4.416215 3.897629 5.175597 13 H 3.713786 4.315953 4.079578 3.997301 4.875407 14 C 3.525499 4.163799 3.215864 3.056510 3.659868 15 H 3.177923 3.559161 3.010885 3.217545 3.280198 16 H 4.108437 4.800621 3.450317 3.090354 3.706928 11 12 13 14 15 11 C 0.000000 12 H 1.081483 0.000000 13 H 1.082498 1.805554 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.124364 3.100300 2.516843 1.082498 0.000000 16 H 2.125998 2.523729 3.100299 1.081483 1.805555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082310 2.2480176 1.6573153 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5853080657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.720830600209E-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=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160677 0.000018845 -0.000077507 2 1 0.000007192 -0.000002960 -0.000029177 3 1 0.000014072 0.000001382 -0.000004009 4 6 0.000337955 -0.000014987 0.000079517 5 1 0.000035953 0.000003341 0.000028895 6 6 0.000337337 0.000015297 0.000078840 7 1 0.000035896 -0.000003178 0.000028473 8 6 0.000161101 -0.000018352 -0.000077100 9 1 0.000007223 0.000002886 -0.000028749 10 1 0.000014038 -0.000001330 -0.000004077 11 6 -0.000474840 -0.000172370 0.000003104 12 1 0.000036142 0.000116173 -0.000255094 13 1 -0.000117082 0.000114532 0.000254415 14 6 -0.000475153 0.000171561 0.000003264 15 1 -0.000116866 -0.000114931 0.000254359 16 1 0.000036356 -0.000115909 -0.000255153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475153 RMS 0.000155802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248255008 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62101 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804033 -1.504636 0.655564 2 1 0 0.224267 -1.116905 1.481732 3 1 0 0.830128 -2.583849 0.623293 4 6 0 1.424072 -0.732983 -0.240929 5 1 0 1.993637 -1.183321 -1.059784 6 6 0 1.422704 0.735250 -0.241146 7 1 0 1.991026 1.186405 -1.060413 8 6 0 0.801687 1.506012 0.655436 9 1 0 0.223073 1.117448 1.482018 10 1 0 0.825766 2.585262 0.622841 11 6 0 -2.124873 -0.665485 -0.430304 12 1 0 -2.671715 -1.264392 0.285378 13 1 0 -1.569329 -1.259255 -1.145207 14 6 0 -2.126142 0.662003 -0.429845 15 1 0 -1.571736 1.257328 -1.144338 16 1 0 -2.674129 1.259368 0.286250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081211 0.000000 3 H 1.080010 1.804414 0.000000 4 C 1.335514 2.134125 2.127287 0.000000 5 H 2.112065 3.097480 2.479512 1.094409 0.000000 6 C 2.490770 2.799114 3.480635 1.468234 2.162647 7 H 3.405177 3.858649 4.289215 2.162647 2.369727 8 C 3.010649 2.809959 4.090086 2.490770 3.405177 9 H 2.809958 2.234353 3.847794 2.799114 3.858651 10 H 4.090087 3.847796 5.169112 3.480635 4.289214 11 C 3.234466 3.062371 3.677256 3.554635 4.198395 12 H 3.503652 3.136834 3.757400 4.163516 4.856083 13 H 2.989287 3.184031 3.261829 3.170983 3.564798 14 C 3.802416 3.513269 4.514885 3.819123 4.557918 15 H 4.063542 3.969742 4.862932 3.708417 4.321551 16 H 4.457995 3.934024 5.211883 4.587225 5.437515 6 7 8 9 10 6 C 0.000000 7 H 1.094408 0.000000 8 C 1.335514 2.112064 0.000000 9 H 2.134124 3.097477 1.081209 0.000000 10 H 2.127287 2.479511 1.080010 1.804411 0.000000 11 C 3.818787 4.557099 3.802497 3.514067 4.514724 12 H 4.586945 5.436792 4.458318 3.935086 5.212110 13 H 3.707780 4.320251 4.063340 3.970356 4.862384 14 C 3.554614 4.198058 3.234559 3.062917 3.677069 15 H 3.170961 3.564457 2.989008 3.184125 3.261035 16 H 4.163758 4.856181 3.504059 3.137480 3.757733 11 12 13 14 15 11 C 0.000000 12 H 1.081632 0.000000 13 H 1.082718 1.806060 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.124385 3.100502 2.516585 1.082718 0.000000 16 H 2.126073 2.523761 3.100502 1.081631 1.806061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178562 2.2184840 1.6396401 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4140291174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.720015855562E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 0.000133153 0.000023678 -0.000094075 2 1 0.000006409 -0.000003626 -0.000033940 3 1 0.000011405 0.000001663 -0.000005128 4 6 0.000312937 -0.000019532 0.000079906 5 1 0.000032330 0.000004162 0.000032354 6 6 0.000312176 0.000019659 0.000078994 7 1 0.000032312 -0.000003947 0.000031752 8 6 0.000133653 -0.000023115 -0.000093513 9 1 0.000006385 0.000003505 -0.000033329 10 1 0.000011370 -0.000001602 -0.000005219 11 6 -0.000423851 -0.000219634 0.000019762 12 1 0.000089594 0.000148732 -0.000310117 13 1 -0.000161885 0.000146260 0.000311436 14 6 -0.000424240 0.000218909 0.000019945 15 1 -0.000161612 -0.000146795 0.000311365 16 1 0.000089866 -0.000148317 -0.000310192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424240 RMS 0.000162553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333066440 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88216 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808351 -1.504607 0.652457 2 1 0 0.221046 -1.116896 1.473347 3 1 0 0.835045 -2.583833 0.620689 4 6 0 1.436265 -0.732976 -0.238543 5 1 0 2.013307 -1.183302 -1.052172 6 6 0 1.434858 0.735263 -0.238791 7 1 0 2.010543 1.186419 -1.052919 8 6 0 0.806031 1.505990 0.652347 9 1 0 0.219995 1.117435 1.473742 10 1 0 0.830650 2.585254 0.620210 11 6 0 -2.140530 -0.665490 -0.429438 12 1 0 -2.719496 -1.264451 0.260675 13 1 0 -1.552985 -1.259094 -1.118767 14 6 0 -2.141798 0.661982 -0.428978 15 1 0 -1.555390 1.257185 -1.117894 16 1 0 -2.721907 1.259355 0.261551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081253 0.000000 3 H 1.080023 1.804418 0.000000 4 C 1.335504 2.134179 2.127303 0.000000 5 H 2.112088 3.097557 2.479567 1.094424 0.000000 6 C 2.490753 2.799152 3.480643 1.468240 2.162657 7 H 3.405172 3.858703 4.289238 2.162656 2.369724 8 C 3.010598 2.809944 4.090049 2.490753 3.405172 9 H 2.809942 2.234331 3.847774 2.799152 3.858705 10 H 4.090049 3.847776 5.169089 3.480643 4.289238 11 C 3.251233 3.066170 3.692810 3.582521 4.232055 12 H 3.557650 3.184200 3.808561 4.219245 4.912187 13 H 2.961996 3.144275 3.237797 3.160255 3.567719 14 C 3.816673 3.516572 4.527550 3.845089 4.588938 15 H 4.043379 3.937832 4.846676 3.699189 4.323876 16 H 4.500558 3.971900 5.248903 4.637874 5.487687 6 7 8 9 10 6 C 0.000000 7 H 1.094423 0.000000 8 C 1.335504 2.112086 0.000000 9 H 2.134177 3.097554 1.081251 0.000000 10 H 2.127303 2.479566 1.080023 1.804414 0.000000 11 C 3.844717 4.587996 3.816780 3.517526 4.527363 12 H 4.637561 5.486854 4.500898 3.973099 5.249098 13 H 3.698516 4.322454 4.043203 3.938584 4.846109 14 C 3.582458 4.231581 3.251355 3.066895 3.692590 15 H 3.160191 3.567228 2.961751 3.144535 3.236968 16 H 4.219444 4.912152 3.558075 3.185017 3.808846 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082935 1.806554 0.000000 14 C 1.327473 2.126146 2.124392 0.000000 15 H 2.124392 3.100684 2.516280 1.082935 0.000000 16 H 2.126146 2.523807 3.100684 1.081763 1.806554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286722 2.1914000 1.6230657 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2619794716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.719231332550E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 0.000114358 0.000027267 -0.000105401 2 1 0.000006244 -0.000004073 -0.000037050 3 1 0.000009542 0.000001851 -0.000005895 4 6 0.000292366 -0.000022935 0.000080031 5 1 0.000029170 0.000004754 0.000034743 6 6 0.000291442 0.000022871 0.000078845 7 1 0.000029190 -0.000004482 0.000033935 8 6 0.000114945 -0.000026603 -0.000104659 9 1 0.000006172 0.000003903 -0.000036235 10 1 0.000009502 -0.000001781 -0.000006013 11 6 -0.000385702 -0.000261564 0.000031585 12 1 0.000144121 0.000177714 -0.000354290 13 1 -0.000209984 0.000174307 0.000356532 14 6 -0.000386148 0.000260900 0.000031796 15 1 -0.000209661 -0.000174976 0.000356452 16 1 0.000144443 -0.000177155 -0.000354377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386148 RMS 0.000172985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420086676 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808302 -1.504605 0.652510 2 1 0 0.221331 -1.116894 1.473589 3 1 0 0.834966 -2.583832 0.620730 4 6 0 1.435898 -0.732977 -0.238668 5 1 0 2.012632 -1.183305 -1.052465 6 6 0 1.434492 0.735263 -0.238915 7 1 0 2.009873 1.186421 -1.053210 8 6 0 0.805980 1.505988 0.652399 9 1 0 0.220275 1.117433 1.473982 10 1 0 0.830573 2.585253 0.620251 11 6 0 -2.140140 -0.665491 -0.429375 12 1 0 -2.720068 -1.264442 0.258727 13 1 0 -1.551635 -1.259072 -1.116705 14 6 0 -2.141408 0.661983 -0.428914 15 1 0 -1.554040 1.257165 -1.115833 16 1 0 -2.722480 1.259346 0.259604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.080024 1.804390 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097438 2.479506 1.094387 0.000000 6 C 2.490735 2.799092 3.480634 1.468241 2.162640 7 H 3.405125 3.858608 4.289206 2.162641 2.369728 8 C 3.010594 2.809925 4.090045 2.490735 3.405124 9 H 2.809924 2.234327 3.847758 2.799093 3.858610 10 H 4.090046 3.847760 5.169086 3.480634 4.289204 11 C 3.250829 3.066199 3.692425 3.581755 4.231062 12 H 3.558389 3.185826 3.809213 4.219231 4.911645 13 H 2.959681 3.142172 3.235666 3.158019 3.565651 14 C 3.816329 3.516597 4.527236 3.844377 4.588023 15 H 4.041666 3.936140 4.845230 3.697271 4.322159 16 H 4.501135 3.973197 5.249366 4.637859 5.487199 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134102 3.097437 1.081214 0.000000 10 H 2.127286 2.479506 1.080024 1.804388 0.000000 11 C 3.844006 4.587085 3.816435 3.517547 4.527050 12 H 4.637546 5.486369 4.501475 3.974391 5.249562 13 H 3.696599 4.320741 4.041489 3.936889 4.844664 14 C 3.581694 4.230593 3.250951 3.066919 3.692206 15 H 3.157957 3.565165 2.959434 3.142429 3.234839 16 H 4.219431 4.911615 3.558813 3.186638 3.809499 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082174 1.804738 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.123992 3.099602 2.516238 1.082174 0.000000 16 H 2.125749 2.523789 3.099602 1.080992 1.804738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288782 2.1921765 1.6234610 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2732837160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.719216489871E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-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 0.000103577 0.000000626 -0.000083979 2 1 -0.000007498 -0.000000026 -0.000018593 3 1 0.000009941 0.000000021 -0.000006000 4 6 0.000307067 0.000000131 0.000059983 5 1 0.000041928 0.000000055 0.000016520 6 6 0.000305952 0.000000385 0.000059106 7 1 0.000041560 0.000000015 0.000016230 8 6 0.000104285 -0.000000441 -0.000083462 9 1 -0.000007156 0.000000015 -0.000018327 10 1 0.000009859 -0.000000004 -0.000006068 11 6 -0.000389125 -0.000000652 0.000027677 12 1 -0.000103253 0.000000283 -0.000059052 13 1 0.000037598 0.000000789 0.000063626 14 6 -0.000389095 -0.000000014 0.000027742 15 1 0.000037605 -0.000000750 0.000063637 16 1 -0.000103247 -0.000000434 -0.000059042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389125 RMS 0.000109854 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 = 0.0007625886 Magnitude of analytic gradient = 0.0007610922 Magnitude of difference = 0.0000048438 Angle between gradients (degrees)= 0.3465 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692899142 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.14335 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812166 -1.504589 0.649024 2 1 0 0.217175 -1.116911 1.464433 3 1 0 0.839435 -2.583829 0.617741 4 6 0 1.448206 -0.732969 -0.236189 5 1 0 2.032921 -1.183282 -1.044351 6 6 0 1.446749 0.735276 -0.236477 7 1 0 2.029958 1.186432 -1.045253 8 6 0 0.809877 1.505979 0.648937 9 1 0 0.216307 1.117443 1.464970 10 1 0 0.834997 2.585258 0.617226 11 6 0 -2.155446 -0.665496 -0.428213 12 1 0 -2.767011 -1.264515 0.233256 13 1 0 -1.535437 -1.258917 -1.088941 14 6 0 -2.156713 0.661962 -0.427749 15 1 0 -1.537838 1.257027 -1.088062 16 1 0 -2.769419 1.259350 0.234138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081296 0.000000 3 H 1.080037 1.804423 0.000000 4 C 1.335495 2.134237 2.127318 0.000000 5 H 2.112108 3.097634 2.479614 1.094439 0.000000 6 C 2.490743 2.799204 3.480657 1.468246 2.162666 7 H 3.405171 3.858769 4.289261 2.162665 2.369716 8 C 3.010569 2.809961 4.090033 2.490743 3.405170 9 H 2.809959 2.234355 3.847792 2.799204 3.858771 10 H 4.090035 3.847795 5.169089 3.480657 4.289260 11 C 3.266686 3.068422 3.707200 3.609395 4.264990 12 H 3.611234 3.231556 3.859387 4.274457 4.967718 13 H 2.931231 3.100247 3.210634 3.147369 3.569437 14 C 3.829833 3.518535 4.539285 3.870138 4.619324 15 H 4.020759 3.902676 4.828391 3.688120 4.325198 16 H 4.543043 4.009986 5.285925 4.688167 5.537459 6 7 8 9 10 6 C 0.000000 7 H 1.094438 0.000000 8 C 1.335494 2.112105 0.000000 9 H 2.134234 3.097629 1.081293 0.000000 10 H 2.127318 2.479613 1.080037 1.804419 0.000000 11 C 3.869720 4.618223 3.829973 3.519691 4.539063 12 H 4.687813 5.536483 4.543408 4.011363 5.286081 13 H 3.687402 4.323619 4.020617 3.903608 4.827799 14 C 3.609279 4.264340 3.266844 3.069376 3.706935 15 H 3.147249 3.568751 2.931025 3.100722 3.209759 16 H 4.274600 4.967513 3.611682 3.232591 3.859613 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806934 0.000000 14 C 1.327459 2.126196 2.124367 0.000000 15 H 2.124366 3.100794 2.515945 1.083107 0.000000 16 H 2.126195 2.523867 3.100793 1.081840 1.806934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403698 2.1661612 1.6073391 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247845128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.718468159425E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-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 0.000103190 0.000029578 -0.000111107 2 1 0.000006634 -0.000004314 -0.000038466 3 1 0.000008379 0.000001960 -0.000006299 4 6 0.000274840 -0.000025210 0.000079624 5 1 0.000026334 0.000005123 0.000035983 6 6 0.000273722 0.000024916 0.000078088 7 1 0.000026405 -0.000004778 0.000034916 8 6 0.000103879 -0.000028762 -0.000110144 9 1 0.000006493 0.000004084 -0.000037396 10 1 0.000008331 -0.000001874 -0.000006453 11 6 -0.000358175 -0.000285634 0.000038407 12 1 0.000186262 0.000194484 -0.000372630 13 1 -0.000247311 0.000190104 0.000374804 14 6 -0.000358621 0.000285016 0.000038646 15 1 -0.000246968 -0.000190884 0.000374740 16 1 0.000186605 -0.000193809 -0.000372712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374804 RMS 0.000179115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462145944 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812122 -1.504587 0.649100 2 1 0 0.217543 -1.116909 1.464756 3 1 0 0.839359 -2.583827 0.617802 4 6 0 1.447765 -0.732970 -0.236348 5 1 0 2.032096 -1.183285 -1.044731 6 6 0 1.446309 0.735277 -0.236635 7 1 0 2.029141 1.186434 -1.045629 8 6 0 0.809832 1.505977 0.649013 9 1 0 0.216668 1.117442 1.465289 10 1 0 0.834924 2.585257 0.617287 11 6 0 -2.154992 -0.665496 -0.428141 12 1 0 -2.767504 -1.264504 0.231081 13 1 0 -1.534044 -1.258894 -1.086645 14 6 0 -2.156259 0.661963 -0.427677 15 1 0 -1.536445 1.257004 -1.085766 16 1 0 -2.769912 1.259339 0.231964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081256 0.000000 3 H 1.080038 1.804394 0.000000 4 C 1.335460 2.134154 2.127299 0.000000 5 H 2.112022 3.097505 2.479547 1.094399 0.000000 6 C 2.490724 2.799141 3.480647 1.468248 2.162648 7 H 3.405119 3.858667 4.289226 2.162649 2.369722 8 C 3.010564 2.809941 4.090030 2.490724 3.405118 9 H 2.809940 2.234350 3.847775 2.799142 3.858669 10 H 4.090031 3.847778 5.169086 3.480647 4.289224 11 C 3.266234 3.068509 3.706768 3.608489 4.263800 12 H 3.611939 3.233302 3.860004 4.274284 4.966936 13 H 2.928767 3.098042 3.208369 3.144962 3.567188 14 C 3.829448 3.518611 4.538933 3.869293 4.618226 15 H 4.018944 3.900909 4.826860 3.686057 4.323330 16 H 4.543595 4.011385 5.286363 4.688007 5.536754 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112021 0.000000 9 H 2.134154 3.097504 1.081254 0.000000 10 H 2.127299 2.479547 1.080038 1.804392 0.000000 11 C 3.868877 4.617132 3.829587 3.519760 4.538712 12 H 4.687654 5.535783 4.543958 4.012756 5.286520 13 H 3.685341 4.321759 4.018802 3.901836 4.826270 14 C 3.608374 4.263157 3.266391 3.069456 3.706505 15 H 3.144844 3.566511 2.928559 3.098509 3.207497 16 H 4.274429 4.966737 3.612385 3.234329 3.860230 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082277 1.804953 0.000000 14 C 1.327460 2.125761 2.123930 0.000000 15 H 2.123930 3.099611 2.515899 1.082277 0.000000 16 H 2.125760 2.523844 3.099612 1.080997 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405518 2.1670423 1.6077985 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1373720188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.718450669701E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-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 0.000090968 0.000000379 -0.000087215 2 1 -0.000008103 -0.000000080 -0.000018790 3 1 0.000008784 -0.000000001 -0.000006355 4 6 0.000291440 0.000000075 0.000057646 5 1 0.000040273 0.000000063 0.000016339 6 6 0.000290051 0.000000415 0.000056534 7 1 0.000039816 0.000000005 0.000015971 8 6 0.000091836 -0.000000212 -0.000086566 9 1 -0.000007681 0.000000068 -0.000018455 10 1 0.000008682 0.000000016 -0.000006440 11 6 -0.000361947 -0.000000828 0.000033234 12 1 -0.000098784 0.000000430 -0.000063324 13 1 0.000037655 0.000000943 0.000068690 14 6 -0.000361887 0.000000204 0.000033333 15 1 0.000037668 -0.000000908 0.000068707 16 1 -0.000098772 -0.000000571 -0.000063309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361947 RMS 0.000103699 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 = 0.0007206590 Magnitude of analytic gradient = 0.0007184507 Magnitude of difference = 0.0000063850 Angle between gradients (degrees)= 0.4770 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765665653 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40457 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815751 -1.504580 0.645440 2 1 0 0.213147 -1.116948 1.455316 3 1 0 0.843567 -2.583835 0.614614 4 6 0 1.459935 -0.732963 -0.233853 5 1 0 2.052299 -1.183261 -1.036452 6 6 0 1.458412 0.735290 -0.234192 7 1 0 2.049082 1.186444 -1.037556 8 6 0 0.813502 1.505977 0.645383 9 1 0 0.212513 1.117475 1.456036 10 1 0 0.839073 2.585273 0.614051 11 6 0 -2.169933 -0.665502 -0.426815 12 1 0 -2.813637 -1.264580 0.203466 13 1 0 -1.517944 -1.258732 -1.056463 14 6 0 -2.171196 0.661943 -0.426346 15 1 0 -1.520337 1.256858 -1.055573 16 1 0 -2.816039 1.259348 0.204360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081337 0.000000 3 H 1.080053 1.804429 0.000000 4 C 1.335485 2.134295 2.127330 0.000000 5 H 2.112121 3.097706 2.479649 1.094454 0.000000 6 C 2.490740 2.799270 3.480675 1.468254 2.162675 7 H 3.405171 3.858845 4.289281 2.162674 2.369708 8 C 3.010558 2.810010 4.090038 2.490740 3.405171 9 H 2.810006 2.234423 3.847845 2.799269 3.858846 10 H 4.090040 3.847850 5.169109 3.480675 4.289280 11 C 3.281477 3.070063 3.720989 3.635618 4.297321 12 H 3.664069 3.278772 3.909555 4.328658 5.022086 13 H 2.898801 3.053819 3.182000 3.133828 3.571096 14 C 3.842447 3.519971 4.550545 3.894602 4.649184 15 H 3.997035 3.865809 4.809208 3.676497 4.326462 16 H 4.585166 4.048165 5.322695 4.737645 5.586293 6 7 8 9 10 6 C 0.000000 7 H 1.094451 0.000000 8 C 1.335485 2.112118 0.000000 9 H 2.134292 3.097700 1.081333 0.000000 10 H 2.127330 2.479647 1.080053 1.804424 0.000000 11 C 3.894125 4.647880 3.842631 3.521389 4.550280 12 H 4.737239 5.585132 4.585566 4.049778 5.322804 13 H 3.675724 4.324687 3.996941 3.866974 4.808588 14 C 3.635431 4.296444 3.281679 3.071309 3.720664 15 H 3.133631 3.570159 2.898640 3.054566 3.181060 16 H 4.328729 5.021660 3.664546 3.280084 3.909701 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083268 1.807285 0.000000 14 C 1.327445 2.126237 2.124330 0.000000 15 H 2.124330 3.100880 2.515591 1.083268 0.000000 16 H 2.126236 2.523929 3.100879 1.081899 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526165 2.1421014 1.5921653 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9969151206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.717728526877E-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 0.000098333 0.000029897 -0.000110340 2 1 0.000007207 -0.000004264 -0.000037707 3 1 0.000007826 0.000001932 -0.000006317 4 6 0.000259564 -0.000025721 0.000077870 5 1 0.000024023 0.000005158 0.000035584 6 6 0.000258206 0.000025176 0.000075916 7 1 0.000024146 -0.000004730 0.000034221 8 6 0.000099140 -0.000028895 -0.000109127 9 1 0.000006997 0.000003971 -0.000036355 10 1 0.000007769 -0.000001830 -0.000006513 11 6 -0.000339269 -0.000303463 0.000040176 12 1 0.000226498 0.000207167 -0.000379732 13 1 -0.000283978 0.000201630 0.000380831 14 6 -0.000339658 0.000302876 0.000040461 15 1 -0.000283641 -0.000202539 0.000380815 16 1 0.000226839 -0.000206363 -0.000379783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380831 RMS 0.000184067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511671376 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815711 -1.504578 0.645539 2 1 0 0.213581 -1.116947 1.455714 3 1 0 0.843491 -2.583834 0.614693 4 6 0 1.459432 -0.732965 -0.234040 5 1 0 2.051354 -1.183265 -1.036909 6 6 0 1.457913 0.735291 -0.234378 7 1 0 2.048149 1.186446 -1.038007 8 6 0 0.813460 1.505975 0.645481 9 1 0 0.212936 1.117474 1.456429 10 1 0 0.839000 2.585272 0.614131 11 6 0 -2.169425 -0.665502 -0.426739 12 1 0 -2.814051 -1.264566 0.201070 13 1 0 -1.516530 -1.258710 -1.053949 14 6 0 -2.170689 0.661944 -0.426270 15 1 0 -1.518923 1.256836 -1.053059 16 1 0 -2.816453 1.259336 0.201963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081297 0.000000 3 H 1.080054 1.804401 0.000000 4 C 1.335449 2.134211 2.127310 0.000000 5 H 2.112034 3.097576 2.479580 1.094413 0.000000 6 C 2.490721 2.799206 3.480664 1.468256 2.162657 7 H 3.405120 3.858743 4.289246 2.162657 2.369713 8 C 3.010554 2.809991 4.090035 2.490720 3.405118 9 H 2.809989 2.234421 3.847831 2.799207 3.858745 10 H 4.090037 3.847835 5.169108 3.480664 4.289243 11 C 3.280986 3.070204 3.720517 3.634596 4.295971 12 H 3.664742 3.280622 3.910137 4.328347 5.021093 13 H 2.896215 3.051523 3.179626 3.131295 3.568723 14 C 3.842028 3.520093 4.550160 3.893649 4.647937 15 H 3.995142 3.863981 4.807613 3.674329 4.324492 16 H 4.585695 4.049656 5.323109 4.737357 5.585396 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.134211 3.097575 1.081295 0.000000 10 H 2.127311 2.479580 1.080054 1.804398 0.000000 11 C 3.893174 4.646643 3.842209 3.521501 4.549897 12 H 4.736953 5.584243 4.586092 4.051258 5.323219 13 H 3.673560 4.322728 3.995047 3.865139 4.806996 14 C 3.634412 4.295104 3.281186 3.071437 3.720195 15 H 3.131102 3.567798 2.896053 3.052259 3.178689 16 H 4.328420 5.020676 3.665216 3.281921 3.910284 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082386 1.805178 0.000000 14 C 1.327446 2.125773 2.123868 0.000000 15 H 2.123867 3.099623 2.515546 1.082386 0.000000 16 H 2.125773 2.523904 3.099624 1.081002 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527705 2.1430622 1.5926750 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0104738922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.717708967989E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085882 0.000000183 -0.000085427 2 1 -0.000007592 -0.000000130 -0.000018198 3 1 0.000008242 -0.000000019 -0.000006309 4 6 0.000276892 0.000000019 0.000055549 5 1 0.000038219 0.000000068 0.000015810 6 6 0.000275174 0.000000444 0.000054143 7 1 0.000037654 -0.000000003 0.000015347 8 6 0.000086937 -0.000000017 -0.000084631 9 1 -0.000007073 0.000000119 -0.000017778 10 1 0.000008116 0.000000034 -0.000006419 11 6 -0.000343264 -0.000001048 0.000033581 12 1 -0.000092361 0.000000614 -0.000065783 13 1 0.000034319 0.000001090 0.000071040 14 6 -0.000343147 0.000000450 0.000033758 15 1 0.000034342 -0.000001065 0.000071071 16 1 -0.000092341 -0.000000741 -0.000065755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343264 RMS 0.000098758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871125 Magnitude of analytic gradient = 0.0006842155 Magnitude of difference = 0.0000079430 Angle between gradients (degrees)= 0.6180 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.822023823 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.66577 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819421 -1.504579 0.641880 2 1 0 0.209458 -1.117006 1.446308 3 1 0 0.847747 -2.583849 0.611475 4 6 0 1.471562 -0.732958 -0.231508 5 1 0 2.071373 -1.183241 -1.028584 6 6 0 1.469956 0.735305 -0.231915 7 1 0 2.067827 1.186455 -1.029954 8 6 0 0.817223 1.505983 0.641861 9 1 0 0.209125 1.117528 1.447268 10 1 0 0.843179 2.585296 0.610847 11 6 0 -2.184406 -0.665507 -0.425443 12 1 0 -2.858785 -1.264641 0.171873 13 1 0 -1.501935 -1.258553 -1.022310 14 6 0 -2.185663 0.661923 -0.424964 15 1 0 -1.504313 1.256690 -1.021399 16 1 0 -2.861173 1.259346 0.172786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081375 0.000000 3 H 1.080070 1.804436 0.000000 4 C 1.335475 2.134353 2.127337 0.000000 5 H 2.112130 3.097774 2.479669 1.094467 0.000000 6 C 2.490742 2.799347 3.480695 1.468264 2.162684 7 H 3.405174 3.858930 4.289298 2.162683 2.369700 8 C 3.010563 2.810086 4.090059 2.490741 3.405174 9 H 2.810081 2.234534 3.847933 2.799346 3.858931 10 H 4.090062 3.847939 5.169147 3.480695 4.289297 11 C 3.296392 3.072115 3.734861 3.661730 4.329374 12 H 3.715868 3.325672 3.958780 4.381474 5.074857 13 H 2.866837 3.007154 3.153834 3.121427 3.574107 14 C 3.855180 3.521768 4.561887 3.918981 4.678818 15 H 3.973769 3.828971 4.790428 3.665851 4.328839 16 H 4.626673 4.086280 5.358982 4.785951 5.633785 6 7 8 9 10 6 C 0.000000 7 H 1.094464 0.000000 8 C 1.335474 2.112126 0.000000 9 H 2.134349 3.097765 1.081369 0.000000 10 H 2.127338 2.479666 1.080070 1.804429 0.000000 11 C 3.918430 4.677252 3.855423 3.523529 4.561567 12 H 4.785481 5.632386 4.627124 4.088207 5.359035 13 H 3.665014 4.326815 3.973741 3.830444 4.789774 14 C 3.661448 4.328201 3.296646 3.073733 3.734455 15 H 3.121122 3.572841 2.866724 3.008247 3.152799 16 H 4.381447 5.074144 3.716377 3.327333 3.958821 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083383 1.807526 0.000000 14 C 1.327431 2.126254 2.124272 0.000000 15 H 2.124272 3.100903 2.515244 1.083383 0.000000 16 H 2.126253 2.523988 3.100902 1.081912 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650424 2.1184270 1.5771724 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8717902317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.717018620460E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=9.20D-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 0.000098616 0.000028789 -0.000103564 2 1 0.000008039 -0.000004007 -0.000035234 3 1 0.000007761 0.000001828 -0.000005953 4 6 0.000244954 -0.000024938 0.000074853 5 1 0.000021914 0.000004951 0.000033858 6 6 0.000243304 0.000024100 0.000072388 7 1 0.000022096 -0.000004426 0.000032141 8 6 0.000099554 -0.000027554 -0.000102069 9 1 0.000007748 0.000003642 -0.000033548 10 1 0.000007690 -0.000001706 -0.000006204 11 6 -0.000326421 -0.000305872 0.000037001 12 1 0.000252698 0.000209337 -0.000366417 13 1 -0.000307288 0.000202686 0.000365853 14 6 -0.000326644 0.000305305 0.000037357 15 1 -0.000307012 -0.000203733 0.000365934 16 1 0.000252991 -0.000208402 -0.000366396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366417 RMS 0.000182857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552980929 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819379 -1.504578 0.641992 2 1 0 0.209928 -1.117006 1.446756 3 1 0 0.847666 -2.583850 0.611561 4 6 0 1.471022 -0.732959 -0.231717 5 1 0 2.070355 -1.183245 -1.029098 6 6 0 1.469420 0.735305 -0.232122 7 1 0 2.066827 1.186457 -1.030458 8 6 0 0.817179 1.505982 0.641971 9 1 0 0.209579 1.117529 1.447707 10 1 0 0.843103 2.585296 0.610935 11 6 0 -2.183862 -0.665507 -0.425358 12 1 0 -2.859146 -1.264626 0.169305 13 1 0 -1.500508 -1.258533 -1.019619 14 6 0 -2.185118 0.661924 -0.424879 15 1 0 -1.502885 1.256670 -1.018707 16 1 0 -2.861534 1.259333 0.170218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081337 0.000000 3 H 1.080071 1.804409 0.000000 4 C 1.335440 2.134273 2.127319 0.000000 5 H 2.112045 3.097649 2.479601 1.094428 0.000000 6 C 2.490723 2.799287 3.480685 1.468265 2.162666 7 H 3.405126 3.858834 4.289264 2.162667 2.369705 8 C 3.010560 2.810070 4.090058 2.490723 3.405123 9 H 2.810067 2.234535 3.847921 2.799288 3.858835 10 H 4.090060 3.847927 5.169147 3.480684 4.289260 11 C 3.295866 3.072278 3.734354 3.660631 4.327923 12 H 3.716525 3.327595 3.959343 4.381077 5.073734 13 H 2.864152 3.004767 3.151370 3.118815 3.571669 14 C 3.854731 3.521911 4.561473 3.917955 4.677476 15 H 3.971816 3.827084 4.788785 3.663619 4.326816 16 H 4.627191 4.087837 5.359384 4.785585 5.632768 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.134273 3.097648 1.081334 0.000000 10 H 2.127319 2.479601 1.080071 1.804405 0.000000 11 C 3.917408 4.675925 3.854971 3.523656 4.561156 12 H 4.785117 5.631380 4.627639 4.089749 5.359438 13 H 3.662787 4.324808 3.971787 3.828546 4.788135 14 C 3.660354 4.326765 3.296117 3.073879 3.733951 15 H 3.118515 3.570422 2.864036 3.005843 3.150340 16 H 4.381055 5.073034 3.717030 3.329237 3.959386 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082496 1.805402 0.000000 14 C 1.327432 2.125785 2.123808 0.000000 15 H 2.123807 3.099637 2.515204 1.082496 0.000000 16 H 2.125785 2.523961 3.099638 1.081007 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651730 2.1194354 1.5777136 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8858198576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.716998901579E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086833 0.000000053 -0.000078743 2 1 -0.000006122 -0.000000166 -0.000016816 3 1 0.000008193 -0.000000030 -0.000005869 4 6 0.000262121 -0.000000025 0.000053297 5 1 0.000035679 0.000000067 0.000014882 6 6 0.000259997 0.000000458 0.000051528 7 1 0.000034984 -0.000000008 0.000014300 8 6 0.000088109 0.000000130 -0.000077785 9 1 -0.000005487 0.000000160 -0.000016295 10 1 0.000008034 0.000000047 -0.000006010 11 6 -0.000330391 -0.000001293 0.000029181 12 1 -0.000084109 0.000000809 -0.000065683 13 1 0.000028183 0.000001205 0.000070042 14 6 -0.000330176 0.000000706 0.000029503 15 1 0.000028224 -0.000001193 0.000070098 16 1 -0.000084072 -0.000000920 -0.000065631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330391 RMS 0.000094337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006569129 Magnitude of analytic gradient = 0.0006535856 Magnitude of difference = 0.0000090718 Angle between gradients (degrees)= 0.7380 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.855968413 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92691 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823464 -1.504582 0.638512 2 1 0 0.206570 -1.117079 1.437715 3 1 0 0.852260 -2.583869 0.608486 4 6 0 1.483182 -0.732954 -0.229143 5 1 0 2.090060 -1.183224 -1.020877 6 6 0 1.481466 0.735320 -0.229642 7 1 0 2.086085 1.186467 -1.022599 8 6 0 0.821332 1.505995 0.638541 9 1 0 0.206629 1.117601 1.438990 10 1 0 0.847595 2.585325 0.607770 11 6 0 -2.199242 -0.665514 -0.424275 12 1 0 -2.902113 -1.264694 0.139139 13 1 0 -1.488505 -1.258391 -0.987501 14 6 0 -2.200485 0.661902 -0.423775 15 1 0 -1.490854 1.256534 -0.986549 16 1 0 -2.904475 1.259340 0.140090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081407 0.000000 3 H 1.080088 1.804441 0.000000 4 C 1.335464 2.134410 2.127339 0.000000 5 H 2.112133 3.097835 2.479673 1.094480 0.000000 6 C 2.490747 2.799432 3.480714 1.468275 2.162695 7 H 3.405179 3.859021 4.289312 2.162693 2.369695 8 C 3.010578 2.810183 4.090091 2.490746 3.405178 9 H 2.810177 2.234681 3.848046 2.799430 3.859022 10 H 4.090094 3.848054 5.169197 3.480715 4.289309 11 C 3.312145 3.075525 3.749446 3.688208 4.361429 12 H 3.766543 3.372240 4.006972 4.432741 5.125823 13 H 2.837205 2.962249 3.127818 3.111610 3.579509 14 C 3.868641 3.524747 4.573822 3.943718 4.708481 15 H 3.952297 3.793724 4.773156 3.657406 4.333190 16 H 4.667464 4.124294 5.394693 4.832919 5.679731 6 7 8 9 10 6 C 0.000000 7 H 1.094476 0.000000 8 C 1.335463 2.112128 0.000000 9 H 2.134404 3.097824 1.081401 0.000000 10 H 2.127340 2.479671 1.080088 1.804433 0.000000 11 C 3.943074 4.706575 3.868965 3.526963 4.573433 12 H 4.832372 5.678023 4.667993 4.126647 5.394680 13 H 3.656496 4.330849 3.952364 3.795612 4.772464 14 C 3.687797 4.359867 3.312459 3.077621 3.748925 15 H 3.111151 3.577807 2.837138 2.963779 3.126642 16 H 4.432582 5.124729 3.767085 3.374344 4.006868 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083455 1.807663 0.000000 14 C 1.327417 2.126248 2.124201 0.000000 15 H 2.124201 3.100873 2.514926 1.083456 0.000000 16 H 2.126246 2.524036 3.100871 1.081886 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772622 2.0944683 1.5620492 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7432344004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.716348370568E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102015 0.000026314 -0.000091541 2 1 0.000008856 -0.000003567 -0.000031294 3 1 0.000008021 0.000001656 -0.000005252 4 6 0.000230045 -0.000022886 0.000070266 5 1 0.000020010 0.000004519 0.000030867 6 6 0.000228023 0.000021710 0.000067167 7 1 0.000020253 -0.000003879 0.000028728 8 6 0.000103111 -0.000024792 -0.000089723 9 1 0.000008482 0.000003120 -0.000029218 10 1 0.000007932 -0.000001512 -0.000005569 11 6 -0.000316626 -0.000295157 0.000029693 12 1 0.000264267 0.000202456 -0.000337392 13 1 -0.000316219 0.000194927 0.000335056 14 6 -0.000316542 0.000294598 0.000030164 15 1 -0.000316073 -0.000196150 0.000335292 16 1 0.000264445 -0.000201358 -0.000337244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337392 RMS 0.000175892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579964786 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823416 -1.504582 0.638622 2 1 0 0.207034 -1.117081 1.438175 3 1 0 0.852171 -2.583870 0.608566 4 6 0 1.482638 -0.732955 -0.229362 5 1 0 2.089040 -1.183227 -1.021411 6 6 0 1.480927 0.735320 -0.229858 7 1 0 2.085087 1.186468 -1.023119 8 6 0 0.821279 1.505995 0.638649 9 1 0 0.207071 1.117604 1.439437 10 1 0 0.847511 2.585327 0.607853 11 6 0 -2.198686 -0.665514 -0.424178 12 1 0 -2.902432 -1.264679 0.136475 13 1 0 -1.487100 -1.258376 -0.984698 14 6 0 -2.199930 0.661903 -0.423679 15 1 0 -1.489450 1.256518 -0.983745 16 1 0 -2.904795 1.259327 0.137425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081373 0.000000 3 H 1.080089 1.804418 0.000000 4 C 1.335432 2.134338 2.127322 0.000000 5 H 2.112056 3.097722 2.479610 1.094444 0.000000 6 C 2.490730 2.799379 3.480705 1.468276 2.162678 7 H 3.405136 3.858936 4.289281 2.162679 2.369699 8 C 3.010577 2.810172 4.090092 2.490730 3.405132 9 H 2.810168 2.234685 3.848040 2.799380 3.858937 10 H 4.090095 3.848047 5.169199 3.480705 4.289276 11 C 3.311598 3.075673 3.748918 3.687092 4.359966 12 H 3.767181 3.374165 4.007516 4.432314 5.124658 13 H 2.834479 2.959792 3.125318 3.109010 3.577118 14 C 3.868173 3.524877 4.573390 3.942676 4.707127 15 H 3.950328 3.791797 4.771501 3.655188 4.331207 16 H 4.667971 4.125863 5.395085 4.832524 5.678676 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134337 3.097720 1.081370 0.000000 10 H 2.127322 2.479611 1.080090 1.804413 0.000000 11 C 3.942037 4.705240 3.868494 3.527072 4.573005 12 H 4.831981 5.676983 4.668495 4.128195 5.395073 13 H 3.654284 4.328887 3.950394 3.793669 4.770815 14 C 3.686688 4.358425 3.311908 3.077745 3.748401 15 H 3.108558 3.575440 2.834408 2.961299 3.124149 16 H 4.432160 5.123583 3.767718 3.376245 4.007416 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082600 1.805611 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.123755 3.099652 2.514895 1.082600 0.000000 16 H 2.125794 2.524008 3.099653 1.081013 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773825 2.0954769 1.5625933 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7571561668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.716330166300E-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 0.000091707 -0.000000001 -0.000067993 2 1 -0.000003983 -0.000000180 -0.000014769 3 1 0.000008472 -0.000000033 -0.000005088 4 6 0.000246111 -0.000000045 0.000050526 5 1 0.000032668 0.000000059 0.000013564 6 6 0.000243484 0.000000444 0.000048297 7 1 0.000031810 -0.000000007 0.000012837 8 6 0.000093249 0.000000220 -0.000066857 9 1 -0.000003203 0.000000182 -0.000014124 10 1 0.000008273 0.000000053 -0.000005272 11 6 -0.000320297 -0.000001473 0.000021162 12 1 -0.000074677 0.000000945 -0.000062830 13 1 0.000020430 0.000001235 0.000065735 14 6 -0.000319926 0.000000881 0.000021721 15 1 0.000020498 -0.000001240 0.000065832 16 1 -0.000074616 -0.000001041 -0.000062741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320297 RMS 0.000089953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006264841 Magnitude of analytic gradient = 0.0006232148 Magnitude of difference = 0.0000093212 Angle between gradients (degrees)= 0.8004 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872885956 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.18797 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828110 -1.504585 0.635483 2 1 0 0.204844 -1.117160 1.429800 3 1 0 0.857339 -2.583889 0.605799 4 6 0 1.494859 -0.732950 -0.226756 5 1 0 2.108285 -1.183210 -1.013450 6 6 0 1.492996 0.735335 -0.227380 7 1 0 2.103736 1.186480 -1.015648 8 6 0 0.826063 1.506010 0.635573 9 1 0 0.205422 1.117687 1.431495 10 1 0 0.852541 2.585358 0.604959 11 6 0 -2.214728 -0.665522 -0.423459 12 1 0 -2.943402 -1.264737 0.106003 13 1 0 -1.478437 -1.258258 -0.953058 14 6 0 -2.215947 0.661881 -0.422924 15 1 0 -1.480737 1.256396 -0.952033 16 1 0 -2.945719 1.259328 0.107022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081434 0.000000 3 H 1.080107 1.804444 0.000000 4 C 1.335451 2.134464 2.127335 0.000000 5 H 2.112133 3.097889 2.479663 1.094491 0.000000 6 C 2.490752 2.799521 3.480731 1.468287 2.162707 7 H 3.405185 3.859115 4.289321 2.162705 2.369695 8 C 3.010596 2.810290 4.090126 2.490751 3.405183 9 H 2.810283 2.234848 3.848173 2.799518 3.859115 10 H 4.090130 3.848184 5.169249 3.480732 4.289318 11 C 3.329302 3.081052 3.765249 3.715411 4.393692 12 H 3.816043 3.418432 4.054083 4.482376 5.174878 13 H 2.811458 2.920849 3.105347 3.105471 3.588015 14 C 3.883309 3.529562 4.586761 3.969146 4.738361 15 H 3.933701 3.761394 4.758280 3.652082 4.340107 16 H 4.707470 4.162150 5.429764 4.878454 5.724020 6 7 8 9 10 6 C 0.000000 7 H 1.094487 0.000000 8 C 1.335450 2.112126 0.000000 9 H 2.134456 3.097876 1.081426 0.000000 10 H 2.127335 2.479660 1.080107 1.804434 0.000000 11 C 3.968383 4.736004 3.883749 3.532395 4.586285 12 H 4.877813 5.721903 4.708116 4.165090 5.429676 13 H 3.651087 4.337352 3.933909 3.763853 4.757548 14 C 3.714821 4.391605 3.329684 3.083773 3.764562 15 H 3.104789 3.585720 2.811428 2.922940 3.103957 16 H 4.482029 5.173267 3.816616 3.421109 4.053774 11 12 13 14 15 11 C 0.000000 12 H 1.081829 0.000000 13 H 1.083483 1.807699 0.000000 14 C 1.327404 2.126220 2.124123 0.000000 15 H 2.124124 3.100797 2.514656 1.083484 0.000000 16 H 2.126218 2.524066 3.100794 1.081828 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889124 2.0697497 1.5465792 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6063157067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.715726252250E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-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 0.000106061 0.000022890 -0.000076129 2 1 0.000009460 -0.000003024 -0.000026514 3 1 0.000008395 0.000001449 -0.000004316 4 6 0.000214046 -0.000019919 0.000064192 5 1 0.000018234 0.000003942 0.000027000 6 6 0.000211529 0.000018346 0.000060291 7 1 0.000018533 -0.000003166 0.000024345 8 6 0.000107374 -0.000021015 -0.000073927 9 1 0.000009004 0.000002484 -0.000023964 10 1 0.000008280 -0.000001278 -0.000004719 11 6 -0.000306483 -0.000273194 0.000019889 12 1 0.000260498 0.000187709 -0.000297342 13 1 -0.000309708 0.000179748 0.000293597 14 6 -0.000305908 0.000272629 0.000020537 15 1 -0.000309786 -0.000181216 0.000294057 16 1 0.000260472 -0.000186385 -0.000296998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309786 RMS 0.000163746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587837139 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828052 -1.504586 0.635578 2 1 0 0.205268 -1.117164 1.430235 3 1 0 0.857240 -2.583891 0.605861 4 6 0 1.494341 -0.732951 -0.226973 5 1 0 2.107322 -1.183213 -1.013969 6 6 0 1.492485 0.735335 -0.227592 7 1 0 2.102803 1.186481 -1.016150 8 6 0 0.826001 1.506011 0.635666 9 1 0 0.205819 1.117692 1.431913 10 1 0 0.852449 2.585361 0.605025 11 6 0 -2.214188 -0.665522 -0.423350 12 1 0 -2.943700 -1.264722 0.103313 13 1 0 -1.477086 -1.258248 -0.950209 14 6 0 -2.215407 0.661882 -0.422815 15 1 0 -1.479386 1.256385 -0.949184 16 1 0 -2.946018 1.259316 0.104332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081405 0.000000 3 H 1.080108 1.804425 0.000000 4 C 1.335424 2.134401 2.127319 0.000000 5 H 2.112065 3.097791 2.479608 1.094461 0.000000 6 C 2.490739 2.799477 3.480724 1.468288 2.162692 7 H 3.405148 3.859044 4.289294 2.162694 2.369698 8 C 3.010598 2.810284 4.090130 2.490738 3.405144 9 H 2.810279 2.234857 3.848172 2.799477 3.859044 10 H 4.090134 3.848182 5.169254 3.480724 4.289288 11 C 3.328751 3.081156 3.764716 3.714336 4.392298 12 H 3.816668 3.420306 4.054615 4.481972 5.173759 13 H 2.808748 2.918344 3.102863 3.102963 3.585760 14 C 3.882837 3.529655 4.586325 3.968141 4.737069 15 H 3.931756 3.759445 4.756648 3.649945 4.338238 16 H 4.707970 4.163686 5.430151 4.878081 5.723005 6 7 8 9 10 6 C 0.000000 7 H 1.094460 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.134400 3.097789 1.081401 0.000000 10 H 2.127320 2.479608 1.080108 1.804419 0.000000 11 C 3.967385 4.734737 3.883274 3.532461 4.585854 12 H 4.877444 5.720907 4.708609 4.166598 5.430064 13 H 3.648959 4.335510 3.931963 3.761883 4.755924 14 C 3.713754 4.390238 3.329129 3.083847 3.764036 15 H 3.102290 3.583497 2.808713 2.920406 3.101483 16 H 4.481633 5.172173 3.817237 3.422952 4.054311 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082693 1.805799 0.000000 14 C 1.327404 2.125800 2.123714 0.000000 15 H 2.123713 3.099668 2.514634 1.082693 0.000000 16 H 2.125800 2.524039 3.099669 1.081019 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890352 2.0707135 1.5470994 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6195968676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.715710748937E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-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 0.000097762 0.000000032 -0.000054840 2 1 -0.000001586 -0.000000170 -0.000012327 3 1 0.000008868 -0.000000028 -0.000004086 4 6 0.000228276 -0.000000043 0.000047014 5 1 0.000029308 0.000000045 0.000011962 6 6 0.000224995 0.000000403 0.000044186 7 1 0.000028240 -0.000000002 0.000011047 8 6 0.000099654 0.000000244 -0.000053491 9 1 -0.000000619 0.000000183 -0.000011526 10 1 0.000008618 0.000000052 -0.000004327 11 6 -0.000309711 -0.000001570 0.000011360 12 1 -0.000064969 0.000001005 -0.000057835 13 1 0.000012517 0.000001186 0.000059057 14 6 -0.000309107 0.000000957 0.000012279 15 1 0.000012624 -0.000001211 0.000059215 16 1 -0.000064870 -0.000001084 -0.000057689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309711 RMS 0.000085247 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 = 0.0005933958 Magnitude of analytic gradient = 0.0005906092 Magnitude of difference = 0.0000087742 Angle between gradients (degrees)= 0.8052 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868922183 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44897 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833482 -1.504584 0.632899 2 1 0 0.204490 -1.117239 1.422757 3 1 0 0.863119 -2.583903 0.603534 4 6 0 1.506588 -0.732947 -0.224364 5 1 0 2.125944 -1.183203 -1.006414 6 6 0 1.504523 0.735350 -0.225161 7 1 0 2.120610 1.186494 -1.009272 8 6 0 0.831552 1.506025 0.633070 9 1 0 0.205779 1.117781 1.425026 10 1 0 0.858138 2.585391 0.602516 11 6 0 -2.230986 -0.665533 -0.423091 12 1 0 -2.982628 -1.264769 0.073041 13 1 0 -1.471986 -1.258159 -0.919726 14 6 0 -2.232164 0.661858 -0.422494 15 1 0 -1.474203 1.256280 -0.918576 16 1 0 -2.984867 1.259308 0.074177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081454 0.000000 3 H 1.080126 1.804445 0.000000 4 C 1.335438 2.134513 2.127324 0.000000 5 H 2.112130 3.097936 2.479642 1.094502 0.000000 6 C 2.490756 2.799608 3.480744 1.468299 2.162722 7 H 3.405191 3.859205 4.289326 2.162720 2.369704 8 C 3.010609 2.810396 4.090157 2.490755 3.405188 9 H 2.810386 2.235021 3.848300 2.799604 3.859205 10 H 4.090162 3.848314 5.169297 3.480745 4.289322 11 C 3.348147 3.089132 3.782537 3.743460 4.426182 12 H 3.864409 3.464278 4.100160 4.530381 5.222010 13 H 2.790440 2.884035 3.087172 3.103430 3.599755 14 C 3.899424 3.536583 4.600921 3.995373 4.768471 15 H 3.918527 3.732752 4.746251 3.650215 4.349696 16 H 4.746690 4.199839 5.464201 4.922538 5.766623 6 7 8 9 10 6 C 0.000000 7 H 1.094497 0.000000 8 C 1.335436 2.112122 0.000000 9 H 2.134504 3.097920 1.081443 0.000000 10 H 2.127325 2.479638 1.080126 1.804432 0.000000 11 C 3.994456 4.765500 3.900035 3.540277 4.600333 12 H 4.921781 5.763951 4.747515 4.203611 5.464025 13 H 3.649124 4.346388 3.918951 3.736021 4.745480 14 C 3.742615 4.423368 3.348609 3.092694 3.781612 15 H 3.102419 3.596634 2.790426 2.886865 3.085461 16 H 4.529764 5.219680 3.865007 3.467715 4.099552 11 12 13 14 15 11 C 0.000000 12 H 1.081757 0.000000 13 H 1.083482 1.807670 0.000000 14 C 1.327391 2.126181 2.124048 0.000000 15 H 2.124050 3.100700 2.514441 1.083485 0.000000 16 H 2.126177 2.524079 3.100694 1.081754 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997079 2.0441129 1.5307035 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4585399373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= -0.000409 0.000000 -0.000056 Rot= 1.000000 0.000001 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) = 0.715157283459E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.51D-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 0.000108411 0.000018945 -0.000059614 2 1 0.000009665 -0.000002458 -0.000021534 3 1 0.000008679 0.000001224 -0.000003281 4 6 0.000196729 -0.000016439 0.000056972 5 1 0.000016575 0.000003306 0.000022733 6 6 0.000193522 0.000014393 0.000052011 7 1 0.000016909 -0.000002367 0.000019430 8 6 0.000110053 -0.000016627 -0.000056916 9 1 0.000009146 0.000001810 -0.000018391 10 1 0.000008525 -0.000001025 -0.000003799 11 6 -0.000293252 -0.000245890 0.000009677 12 1 0.000246571 0.000169141 -0.000254312 13 1 -0.000292693 0.000161169 0.000249680 14 6 -0.000291965 0.000245293 0.000010597 15 1 -0.000293108 -0.000163000 0.000250439 16 1 0.000246231 -0.000167477 -0.000253692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293252 RMS 0.000148947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573463305 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833418 -1.504586 0.632976 2 1 0 0.204855 -1.117245 1.423145 3 1 0 0.863014 -2.583907 0.603575 4 6 0 1.506119 -0.732948 -0.224568 5 1 0 2.125081 -1.183204 -1.006894 6 6 0 1.504063 0.735350 -0.225359 7 1 0 2.119783 1.186494 -1.009730 8 6 0 0.831481 1.506027 0.633143 9 1 0 0.206110 1.117787 1.425393 10 1 0 0.858042 2.585394 0.602562 11 6 0 -2.230484 -0.665533 -0.422975 12 1 0 -2.982903 -1.264754 0.070400 13 1 0 -1.470733 -1.258155 -0.916911 14 6 0 -2.231662 0.661859 -0.422378 15 1 0 -1.472951 1.256271 -0.915760 16 1 0 -2.985143 1.259299 0.071536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081430 0.000000 3 H 1.080127 1.804429 0.000000 4 C 1.335415 2.134462 2.127311 0.000000 5 H 2.112073 3.097855 2.479595 1.094477 0.000000 6 C 2.490747 2.799574 3.480739 1.468300 2.162709 7 H 3.405162 3.859151 4.289306 2.162711 2.369706 8 C 3.010614 2.810395 4.090162 2.490745 3.405156 9 H 2.810388 2.235034 3.848305 2.799574 3.859149 10 H 4.090168 3.848318 5.169304 3.480739 4.289297 11 C 3.347617 3.089187 3.782023 3.742474 4.424917 12 H 3.865012 3.466046 4.100673 4.530027 5.220988 13 H 2.787828 2.881547 3.084780 3.101101 3.597720 14 C 3.898970 3.536634 4.600500 3.994449 4.767298 15 H 3.916663 3.730829 4.744689 3.648231 4.348009 16 H 4.747176 4.201297 5.464578 4.922211 5.765694 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335416 2.112073 0.000000 9 H 2.134461 3.097852 1.081424 0.000000 10 H 2.127313 2.479596 1.080127 1.804421 0.000000 11 C 3.993540 4.764358 3.899575 3.540294 4.599918 12 H 4.921459 5.763046 4.747993 4.205035 5.464403 13 H 3.647152 4.344735 3.917085 3.734072 4.743929 14 C 3.741639 4.422137 3.348073 3.092711 3.781106 15 H 3.100100 3.594639 2.787810 2.884340 3.083082 16 H 4.529420 5.218688 3.865605 3.469445 4.100072 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082773 1.805959 0.000000 14 C 1.327392 2.125801 2.123683 0.000000 15 H 2.123681 3.099683 2.514427 1.082772 0.000000 16 H 2.125801 2.524055 3.099685 1.081027 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998383 2.0449924 1.5311770 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4707580465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.715144730438E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-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 0.000102343 0.000000131 -0.000041313 2 1 0.000000640 -0.000000142 -0.000009828 3 1 0.000009177 -0.000000016 -0.000003015 4 6 0.000208620 -0.000000026 0.000042788 5 1 0.000025811 0.000000029 0.000010246 6 6 0.000204454 0.000000348 0.000039151 7 1 0.000024455 0.000000003 0.000009078 8 6 0.000104729 0.000000226 -0.000039678 9 1 0.000001866 0.000000171 -0.000008816 10 1 0.000008858 0.000000046 -0.000003332 11 6 -0.000295990 -0.000001565 0.000001776 12 1 -0.000055846 0.000000975 -0.000051791 13 1 0.000005739 0.000001064 0.000051425 14 6 -0.000295060 0.000000907 0.000003204 15 1 0.000005899 -0.000001115 0.000051668 16 1 -0.000055695 -0.000001036 -0.000051562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295990 RMS 0.000079956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005560425 Magnitude of analytic gradient = 0.0005539481 Magnitude of difference = 0.0000076805 Angle between gradients (degrees)= 0.7629 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854552085 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.70996 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839590 -1.504574 0.630814 2 1 0 0.205527 -1.117307 1.416663 3 1 0 0.869635 -2.583909 0.601768 4 6 0 1.518321 -0.732944 -0.221988 5 1 0 2.142966 -1.183203 -0.999833 6 6 0 1.515970 0.735366 -0.223035 7 1 0 2.136516 1.186508 -1.003634 8 6 0 0.837824 1.506039 0.631094 9 1 0 0.207825 1.117878 1.419747 10 1 0 0.864396 2.585422 0.600489 11 6 0 -2.247979 -0.665548 -0.423204 12 1 0 -3.019924 -1.264791 0.040537 13 1 0 -1.468939 -1.258098 -0.887842 14 6 0 -2.249088 0.661832 -0.422502 15 1 0 -1.471019 1.256178 -0.886482 16 1 0 -3.022033 1.259286 0.041873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081467 0.000000 3 H 1.080144 1.804443 0.000000 4 C 1.335425 2.134559 2.127308 0.000000 5 H 2.112126 3.097978 2.479612 1.094512 0.000000 6 C 2.490758 2.799690 3.480751 1.468311 2.162740 7 H 3.405196 3.859291 4.289330 2.162737 2.369723 8 C 3.010613 2.810492 4.090176 2.490756 3.405193 9 H 2.810480 2.235188 3.848417 2.799685 3.859289 10 H 4.090184 3.848435 5.169334 3.480753 4.289324 11 C 3.368679 3.099821 3.801341 3.772273 4.458796 12 H 3.911748 3.509844 4.145326 4.576838 5.267301 13 H 2.774233 2.852087 3.073376 3.105297 3.614416 14 C 3.916979 3.545843 4.616319 4.022310 4.798708 15 H 3.906770 3.707926 4.737069 3.651618 4.361687 16 H 4.785175 4.237380 5.498064 4.965221 5.807591 6 7 8 9 10 6 C 0.000000 7 H 1.094506 0.000000 8 C 1.335423 2.112116 0.000000 9 H 2.134547 3.097957 1.081454 0.000000 10 H 2.127310 2.479609 1.080144 1.804427 0.000000 11 C 4.021186 4.794873 3.917845 3.550781 4.615586 12 H 4.964315 5.804139 4.786280 4.242368 5.497783 13 H 3.650417 4.357615 3.907527 3.712379 4.736267 14 C 3.771055 4.454944 3.369240 3.104558 3.800065 15 H 3.103789 3.610109 2.774207 2.855930 3.071178 16 H 4.575821 5.263935 3.912361 3.514330 4.144275 11 12 13 14 15 11 C 0.000000 12 H 1.081687 0.000000 13 H 1.083470 1.807620 0.000000 14 C 1.327381 2.126139 2.123983 0.000000 15 H 2.123988 3.100605 2.514277 1.083474 0.000000 16 H 2.126133 2.524077 3.100595 1.081683 1.807622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094894 2.0176778 1.5144955 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2999093095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 0.000001 0.000243 -0.000001 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) = 0.714642689936E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.48D-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 0.000107677 0.000015063 -0.000044151 2 1 0.000009481 -0.000001958 -0.000016990 3 1 0.000008742 0.000001010 -0.000002272 4 6 0.000178257 -0.000012994 0.000049312 5 1 0.000014956 0.000002722 0.000018650 6 6 0.000174042 0.000010361 0.000042882 7 1 0.000015284 -0.000001579 0.000014487 8 6 0.000109842 -0.000012163 -0.000040760 9 1 0.000008936 0.000001178 -0.000013062 10 1 0.000008532 -0.000000774 -0.000002943 11 6 -0.000275673 -0.000219252 0.000000828 12 1 0.000229456 0.000150976 -0.000214983 13 1 -0.000271954 0.000143142 0.000209840 14 6 -0.000273368 0.000218584 0.000002154 15 1 -0.000272861 -0.000145531 0.000210998 16 1 0.000228648 -0.000148784 -0.000213990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275673 RMS 0.000134099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.542977891 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839523 -1.504577 0.630873 2 1 0 0.205836 -1.117315 1.417002 3 1 0 0.869530 -2.583913 0.601791 4 6 0 1.517905 -0.732944 -0.222175 5 1 0 2.142208 -1.183203 -1.000267 6 6 0 1.515566 0.735365 -0.223214 7 1 0 2.135804 1.186508 -1.004039 8 6 0 0.837749 1.506042 0.631149 9 1 0 0.208090 1.117886 1.420059 10 1 0 0.864300 2.585426 0.600518 11 6 0 -2.247525 -0.665548 -0.423087 12 1 0 -3.020165 -1.264776 0.037991 13 1 0 -1.467813 -1.258098 -0.885115 14 6 0 -2.248636 0.661833 -0.422385 15 1 0 -1.469894 1.256171 -0.883754 16 1 0 -3.022276 1.259279 0.039327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081448 0.000000 3 H 1.080145 1.804431 0.000000 4 C 1.335407 2.134519 2.127298 0.000000 5 H 2.112081 3.097913 2.479574 1.094492 0.000000 6 C 2.490751 2.799666 3.480748 1.468312 2.162729 7 H 3.405176 3.859251 4.289314 2.162731 2.369723 8 C 3.010619 2.810495 4.090184 2.490749 3.405168 9 H 2.810487 2.235205 3.848426 2.799665 3.859249 10 H 4.090191 3.848443 5.169342 3.480748 4.289304 11 C 3.368185 3.099839 3.800859 3.771389 4.457674 12 H 3.912315 3.511481 4.145808 4.576529 5.266377 13 H 2.771781 2.849678 3.071131 3.103190 3.612633 14 C 3.916555 3.545863 4.615924 4.021482 4.797667 15 H 3.905026 3.706074 4.735609 3.649824 4.360207 16 H 4.785637 4.238738 5.498422 4.964935 5.806752 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335408 2.112081 0.000000 9 H 2.134517 3.097909 1.081441 0.000000 10 H 2.127300 2.479576 1.080145 1.804420 0.000000 11 C 4.020368 4.793871 3.917415 3.550757 4.615199 12 H 4.964036 5.803330 4.786729 4.243681 5.498142 13 H 3.648638 4.356179 3.905783 3.710496 4.734822 14 C 3.770184 4.453865 3.368738 3.104527 3.799594 15 H 3.101697 3.608377 2.771748 2.853473 3.068949 16 H 4.575524 5.263050 3.912920 3.515918 4.144765 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082838 1.806092 0.000000 14 C 1.327381 2.125800 2.123661 0.000000 15 H 2.123659 3.099698 2.514270 1.082837 0.000000 16 H 2.125800 2.524056 3.099699 1.081036 1.806094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096232 2.0184591 1.5149151 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3109198356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.714632638259E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000103727 0.000000262 -0.000029076 2 1 0.000002385 -0.000000105 -0.000007562 3 1 0.000009266 -0.000000001 -0.000002004 4 6 0.000187704 -0.000000006 0.000038129 5 1 0.000022400 0.000000013 0.000008598 6 6 0.000182275 0.000000294 0.000033338 7 1 0.000020632 0.000000005 0.000007071 8 6 0.000106861 0.000000213 -0.000027015 9 1 0.000003985 0.000000156 -0.000006248 10 1 0.000008853 0.000000041 -0.000002430 11 6 -0.000277933 -0.000001515 -0.000006163 12 1 -0.000047754 0.000000896 -0.000045793 13 1 0.000000719 0.000000910 0.000044133 14 6 -0.000276543 0.000000770 -0.000004024 15 1 0.000000954 -0.000000997 0.000044495 16 1 -0.000047530 -0.000000937 -0.000045449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277933 RMS 0.000073956 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 = 0.0005138452 Magnitude of analytic gradient = 0.0005123811 Magnitude of difference = 0.0000064987 Angle between gradients (degrees)= 0.7070 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847790675 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97099 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846356 -1.504552 0.629224 2 1 0 0.207810 -1.117358 1.411482 3 1 0 0.876856 -2.583902 0.600542 4 6 0 1.529993 -0.732940 -0.219646 5 1 0 2.159342 -1.183210 -0.993698 6 6 0 1.527219 0.735380 -0.221065 7 1 0 2.151243 1.186521 -0.998901 8 6 0 0.844836 1.506054 0.629662 9 1 0 0.211603 1.117982 1.415770 10 1 0 0.871238 2.585454 0.598867 11 6 0 -2.265572 -0.665571 -0.423782 12 1 0 -3.055540 -1.264801 0.008428 13 1 0 -1.468782 -1.258075 -0.857313 14 6 0 -2.266569 0.661801 -0.422907 15 1 0 -1.470638 1.256078 -0.855609 16 1 0 -3.057435 1.259264 0.010091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081475 0.000000 3 H 1.080161 1.804439 0.000000 4 C 1.335412 2.134602 2.127289 0.000000 5 H 2.112124 3.098016 2.479578 1.094523 0.000000 6 C 2.490756 2.799766 3.480754 1.468324 2.162760 7 H 3.405201 3.859370 4.289332 2.162757 2.369751 8 C 3.010607 2.810575 4.090185 2.490754 3.405197 9 H 2.810561 2.235347 3.848520 2.799759 3.859367 10 H 4.090194 3.848544 5.169359 3.480755 4.289325 11 C 3.390694 3.112864 3.821530 3.801648 4.491394 12 H 3.958239 3.555243 4.189793 4.621905 5.310924 13 H 2.762319 2.824569 3.063524 3.110472 3.631458 14 C 3.935780 3.557097 4.632835 4.049753 4.828929 15 H 3.897982 3.686473 4.730386 3.655739 4.375609 16 H 4.823026 4.274815 5.531474 5.006610 5.847053 6 7 8 9 10 6 C 0.000000 7 H 1.094515 0.000000 8 C 1.335410 2.112112 0.000000 9 H 2.134586 3.097989 1.081458 0.000000 10 H 2.127292 2.479574 1.080162 1.804418 0.000000 11 C 4.048336 4.823823 3.937047 3.563904 4.631905 12 H 5.005504 5.842456 4.824573 4.281646 5.531064 13 H 3.654408 4.370432 3.899273 3.692729 4.729573 14 C 3.799865 4.485996 3.391387 3.119322 3.819724 15 H 3.108202 3.625383 2.762235 2.829871 3.060576 16 H 4.620274 5.306004 3.958850 3.561250 4.188066 11 12 13 14 15 11 C 0.000000 12 H 1.081634 0.000000 13 H 1.083460 1.807583 0.000000 14 C 1.327372 2.126105 2.123934 0.000000 15 H 2.123941 3.100533 2.514154 1.083467 0.000000 16 H 2.126095 2.524067 3.100517 1.081628 1.807587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182161 1.9907315 1.4981043 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1322137983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000002 0.000219 -0.000001 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) = 0.714181422344E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103574 0.000011689 -0.000031042 2 1 0.000009011 -0.000001581 -0.000013284 3 1 0.000008552 0.000000833 -0.000001351 4 6 0.000159175 -0.000009996 0.000041966 5 1 0.000013315 0.000002279 0.000015196 6 6 0.000153400 0.000006599 0.000033383 7 1 0.000013562 -0.000000870 0.000009833 8 6 0.000106602 -0.000007987 -0.000026609 9 1 0.000008508 0.000000636 -0.000008270 10 1 0.000008254 -0.000000552 -0.000002238 11 6 -0.000254122 -0.000197864 -0.000005817 12 1 0.000215651 0.000136524 -0.000183165 13 1 -0.000253820 0.000128553 0.000177608 14 6 -0.000250311 0.000197064 -0.000003887 15 1 -0.000255478 -0.000131854 0.000179324 16 1 0.000214128 -0.000133474 -0.000181648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255478 RMS 0.000121194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579787940 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846288 -1.504557 0.629272 2 1 0 0.208079 -1.117367 1.411786 3 1 0 0.876750 -2.583907 0.600551 4 6 0 1.529620 -0.732940 -0.219819 5 1 0 2.158664 -1.183210 -0.994097 6 6 0 1.526862 0.735380 -0.221228 7 1 0 2.150628 1.186520 -0.999259 8 6 0 0.844759 1.506058 0.629704 9 1 0 0.211813 1.117992 1.416036 10 1 0 0.871145 2.585458 0.598886 11 6 0 -2.265160 -0.665571 -0.423667 12 1 0 -3.055736 -1.264786 0.005974 13 1 0 -1.467780 -1.258079 -0.854680 14 6 0 -2.266157 0.661801 -0.422793 15 1 0 -1.469639 1.256070 -0.852973 16 1 0 -3.057632 1.259262 0.007638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081460 0.000000 3 H 1.080162 1.804429 0.000000 4 C 1.335399 2.134570 2.127281 0.000000 5 H 2.112089 3.097965 2.479548 1.094507 0.000000 6 C 2.490752 2.799749 3.480752 1.468324 2.162751 7 H 3.405188 3.859344 4.289322 2.162754 2.369750 8 C 3.010615 2.810582 4.090194 2.490750 3.405178 9 H 2.810573 2.235366 3.848534 2.799748 3.859340 10 H 4.090203 3.848556 5.169369 3.480752 4.289308 11 C 3.390234 3.112864 3.821078 3.800848 4.490385 12 H 3.958760 3.556758 4.190232 4.621616 5.310062 13 H 2.760032 2.822264 3.061428 3.108574 3.629896 14 C 3.935386 3.557101 4.632464 4.049003 4.827991 15 H 3.896361 3.684709 4.729027 3.654121 4.374310 16 H 4.823454 4.276081 5.531804 5.006344 5.846271 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335400 2.112089 0.000000 9 H 2.134568 3.097960 1.081450 0.000000 10 H 2.127284 2.479551 1.080163 1.804415 0.000000 11 C 4.047601 4.822938 3.936643 3.563846 4.631546 12 H 5.005246 5.841714 4.824984 4.282847 5.531394 13 H 3.652811 4.369193 3.897652 3.690921 4.728235 14 C 3.799084 4.485046 3.390917 3.119253 3.819287 15 H 3.106322 3.623889 2.759939 2.827499 3.058503 16 H 4.620002 5.305196 3.959360 3.562698 4.188516 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806204 0.000000 14 C 1.327372 2.125797 2.123646 0.000000 15 H 2.123643 3.099711 2.514151 1.082891 0.000000 16 H 2.125797 2.524049 3.099713 1.081046 1.806207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183460 1.9914293 1.4984792 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1421827585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.714173131317E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000101469 0.000000405 -0.000018951 2 1 0.000003515 -0.000000068 -0.000005696 3 1 0.000009111 0.000000016 -0.000001113 4 6 0.000166382 0.000000015 0.000033448 5 1 0.000019254 0.000000000 0.000007159 6 6 0.000159071 0.000000247 0.000026942 7 1 0.000016866 0.000000002 0.000005093 8 6 0.000105765 0.000000250 -0.000016222 9 1 0.000005683 0.000000149 -0.000003923 10 1 0.000008561 0.000000041 -0.000001699 11 6 -0.000255889 -0.000001503 -0.000011992 12 1 -0.000040715 0.000000825 -0.000040489 13 1 -0.000002603 0.000000769 0.000037866 14 6 -0.000253831 0.000000603 -0.000008839 15 1 -0.000002259 -0.000000911 0.000038399 16 1 -0.000040383 -0.000000839 -0.000039982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255889 RMS 0.000067315 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 = 0.0004674061 Magnitude of analytic gradient = 0.0004663741 Magnitude of difference = 0.0000055921 Angle between gradients (degrees)= 0.6745 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860016389 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23208 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853661 -1.504517 0.628096 2 1 0 0.211071 -1.117385 1.407073 3 1 0 0.884740 -2.583879 0.599891 4 6 0 1.541557 -0.732935 -0.217336 5 1 0 2.175167 -1.183227 -0.987906 6 6 0 1.538127 0.735395 -0.219336 7 1 0 2.164506 1.186525 -0.995296 8 6 0 0.852532 1.506076 0.628778 9 1 0 0.217198 1.118103 1.413236 10 1 0 0.878541 2.585491 0.597594 11 6 0 -2.283607 -0.665606 -0.424796 12 1 0 -3.089760 -1.264799 -0.023611 13 1 0 -1.470942 -1.258101 -0.827798 14 6 0 -2.284413 0.661759 -0.423634 15 1 0 -1.472425 1.255957 -0.825523 16 1 0 -3.091294 1.259252 -0.021402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081479 0.000000 3 H 1.080178 1.804433 0.000000 4 C 1.335401 2.134642 2.127266 0.000000 5 H 2.112125 3.098053 2.479542 1.094534 0.000000 6 C 2.490752 2.799835 3.480751 1.468335 2.162783 7 H 3.405206 3.859441 4.289332 2.162779 2.369788 8 C 3.010593 2.810652 4.090184 2.490749 3.405199 9 H 2.810634 2.235505 3.848612 2.799827 3.859436 10 H 4.090198 3.848645 5.169375 3.480754 4.289322 11 C 3.413913 3.127821 3.842939 3.831377 4.523902 12 H 4.004092 3.600565 4.233837 4.665780 5.353128 13 H 2.753929 2.800645 3.056995 3.118271 3.650391 14 C 3.955552 3.569913 4.650302 4.077472 4.859037 15 H 3.891516 3.667614 4.725714 3.661921 4.391004 16 H 4.860343 4.312141 5.564576 5.046831 5.885189 6 7 8 9 10 6 C 0.000000 7 H 1.094524 0.000000 8 C 1.335398 2.112109 0.000000 9 H 2.134622 3.098018 1.081456 0.000000 10 H 2.127271 2.479538 1.080179 1.804404 0.000000 11 C 4.075619 4.851965 3.957472 3.579665 4.649096 12 H 5.045436 5.878815 4.862615 4.321889 5.563995 13 H 3.660431 4.384146 3.893690 3.676737 4.724935 14 C 3.828704 4.516089 3.414801 3.136941 3.840304 15 H 3.114783 3.641553 2.753720 2.808179 3.052861 16 H 4.663169 5.345763 4.004674 3.608909 4.231035 11 12 13 14 15 11 C 0.000000 12 H 1.081603 0.000000 13 H 1.083460 1.807576 0.000000 14 C 1.327365 2.126082 2.123899 0.000000 15 H 2.123912 3.100491 2.514060 1.083472 0.000000 16 H 2.126067 2.524052 3.100464 1.081593 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259079 1.9635964 1.4816928 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9579183891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React IRC PM6.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000003 0.000198 -0.000001 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) = 0.713771523249E-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=8.40D-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= 11 RMS=1.72D-08 Max=1.01D-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 0.000096511 0.000009064 -0.000020688 2 1 0.000008363 -0.000001368 -0.000010643 3 1 0.000008152 0.000000730 -0.000000503 4 6 0.000140237 -0.000007633 0.000035558 5 1 0.000011648 0.000002051 0.000012665 6 6 0.000131931 0.000003231 0.000023678 7 1 0.000011626 -0.000000290 0.000005569 8 6 0.000100990 -0.000004236 -0.000014632 9 1 0.000008077 0.000000219 -0.000004075 10 1 0.000007703 -0.000000390 -0.000001715 11 6 -0.000229980 -0.000183414 -0.000010322 12 1 0.000208527 0.000127142 -0.000159261 13 1 -0.000241470 0.000118288 0.000153118 14 6 -0.000223751 0.000182381 -0.000007476 15 1 -0.000244383 -0.000123159 0.000155681 16 1 0.000205820 -0.000122617 -0.000156954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244383 RMS 0.000111058 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 = 0.000000384 at pt 40 Maximum DWI gradient std dev = 0.575051257 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853594 -1.504522 0.628139 2 1 0 0.211324 -1.117396 1.407365 3 1 0 0.884631 -2.583885 0.599891 4 6 0 1.541206 -0.732935 -0.217503 5 1 0 2.174526 -1.183226 -0.988294 6 6 0 1.537800 0.735395 -0.219487 7 1 0 2.163959 1.186524 -0.995620 8 6 0 0.852449 1.506081 0.628811 9 1 0 0.217362 1.118114 1.413468 10 1 0 0.878452 2.585496 0.597609 11 6 0 -2.283215 -0.665605 -0.424683 12 1 0 -3.089903 -1.264781 -0.026026 13 1 0 -1.470032 -1.258111 -0.825202 14 6 0 -2.284023 0.661760 -0.423521 15 1 0 -1.471518 1.255947 -0.822925 16 1 0 -3.091440 1.259254 -0.023817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081466 0.000000 3 H 1.080179 1.804424 0.000000 4 C 1.335391 2.134618 2.127261 0.000000 5 H 2.112096 3.098012 2.479518 1.094521 0.000000 6 C 2.490750 2.799825 3.480752 1.468335 2.162774 7 H 3.405199 3.859426 4.289326 2.162778 2.369785 8 C 3.010603 2.810662 4.090195 2.490748 3.405185 9 H 2.810650 2.235527 3.848630 2.799824 3.859420 10 H 4.090208 3.848659 5.169386 3.480752 4.289308 11 C 3.413471 3.127817 3.842498 3.830621 4.522947 12 H 4.004569 3.602004 4.234233 4.665479 5.352273 13 H 2.751755 2.798413 3.054997 3.116515 3.648974 14 C 3.955174 3.569915 4.649941 4.076763 4.858148 15 H 3.889978 3.665912 4.724421 3.660423 4.389824 16 H 4.860740 4.313351 5.564878 5.046557 5.884413 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112096 0.000000 9 H 2.134613 3.098004 1.081453 0.000000 10 H 2.127266 2.479522 1.080179 1.804405 0.000000 11 C 4.074931 4.851156 3.957077 3.579573 4.648750 12 H 5.045173 5.878101 4.862985 4.323001 5.564297 13 H 3.658963 4.383055 3.892150 3.674968 4.723673 14 C 3.827974 4.515221 3.414343 3.136832 3.839885 15 H 3.113055 3.640239 2.751532 2.805846 3.050898 16 H 4.662894 5.344989 4.005135 3.610246 4.231445 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806297 0.000000 14 C 1.327366 2.125794 2.123637 0.000000 15 H 2.123632 3.099724 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099727 1.081057 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260291 1.9642442 1.4820423 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9672209781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React 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) = 0.713764295837E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-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 0.000095967 0.000000562 -0.000011057 2 1 0.000004007 -0.000000031 -0.000004298 3 1 0.000008769 0.000000033 -0.000000335 4 6 0.000145584 0.000000040 0.000029226 5 1 0.000016513 -0.000000009 0.000006036 6 6 0.000135306 0.000000211 0.000020030 7 1 0.000013148 -0.000000009 0.000003121 8 6 0.000102124 0.000000377 -0.000007243 9 1 0.000007076 0.000000158 -0.000001801 10 1 0.000008007 0.000000047 -0.000001165 11 6 -0.000231126 -0.000001614 -0.000016027 12 1 -0.000034529 0.000000810 -0.000036044 13 1 -0.000004656 0.000000670 0.000032701 14 6 -0.000228023 0.000000437 -0.000011344 15 1 -0.000004140 -0.000000903 0.000033489 16 1 -0.000034029 -0.000000780 -0.000035290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231126 RMS 0.000060247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0004181901 Magnitude of analytic gradient = 0.0004174001 Magnitude of difference = 0.0000051374 Angle between gradients (degrees)= 0.6962 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000429 at pt 168 Maximum DWI gradient std dev = 0.867069055 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49321 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001471 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49321 2 -0.04144 -11.23208 3 -0.04140 -10.97099 4 -0.04135 -10.70996 5 -0.04129 -10.44897 6 -0.04123 -10.18797 7 -0.04116 -9.92691 8 -0.04109 -9.66577 9 -0.04102 -9.40457 10 -0.04094 -9.14335 11 -0.04086 -8.88216 12 -0.04078 -8.62101 13 -0.04069 -8.35990 14 -0.04060 -8.09881 15 -0.04049 -7.83769 16 -0.04037 -7.57654 17 -0.04024 -7.31535 18 -0.04008 -7.05412 19 -0.03989 -6.79288 20 -0.03967 -6.53161 21 -0.03941 -6.27034 22 -0.03910 -6.00905 23 -0.03874 -5.74777 24 -0.03832 -5.48648 25 -0.03782 -5.22520 26 -0.03725 -4.96391 27 -0.03657 -4.70263 28 -0.03578 -4.44135 29 -0.03487 -4.18006 30 -0.03382 -3.91877 31 -0.03261 -3.65748 32 -0.03123 -3.39618 33 -0.02966 -3.13488 34 -0.02788 -2.87358 35 -0.02590 -2.61228 36 -0.02369 -2.35098 37 -0.02125 -2.08969 38 -0.01858 -1.82840 39 -0.01571 -1.56713 40 -0.01265 -1.30588 41 -0.00947 -1.04466 42 -0.00628 -0.78346 43 -0.00332 -0.52229 44 -0.00099 -0.26114 45 0.00000 0.00000 46 -0.00131 0.26128 47 -0.00556 0.52253 48 -0.01248 0.78380 49 -0.02125 1.04505 50 -0.03113 1.30630 51 -0.04157 1.56756 52 -0.05220 1.82882 53 -0.06272 2.09008 54 -0.07288 2.35136 55 -0.08242 2.61264 56 -0.09108 2.87391 57 -0.09857 3.13518 58 -0.10460 3.39639 59 -0.10885 3.65732 60 -0.11120 3.91524 61 -0.11226 4.16557 62 -0.11300 4.42618 63 -0.11358 4.68745 64 -0.11401 4.94875 65 -0.11432 5.21007 66 -0.11452 5.47139 67 -0.11462 5.73273 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853594 -1.504522 0.628139 2 1 0 0.211324 -1.117396 1.407365 3 1 0 0.884631 -2.583885 0.599891 4 6 0 1.541206 -0.732935 -0.217503 5 1 0 2.174526 -1.183226 -0.988294 6 6 0 1.537800 0.735395 -0.219487 7 1 0 2.163959 1.186524 -0.995620 8 6 0 0.852449 1.506081 0.628811 9 1 0 0.217362 1.118114 1.413468 10 1 0 0.878452 2.585496 0.597609 11 6 0 -2.283215 -0.665605 -0.424683 12 1 0 -3.089903 -1.264781 -0.026026 13 1 0 -1.470032 -1.258111 -0.825202 14 6 0 -2.284023 0.661760 -0.423521 15 1 0 -1.471518 1.255947 -0.822925 16 1 0 -3.091440 1.259254 -0.023817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081466 0.000000 3 H 1.080179 1.804424 0.000000 4 C 1.335391 2.134618 2.127261 0.000000 5 H 2.112096 3.098012 2.479518 1.094521 0.000000 6 C 2.490750 2.799825 3.480752 1.468335 2.162774 7 H 3.405199 3.859426 4.289326 2.162778 2.369785 8 C 3.010603 2.810662 4.090195 2.490748 3.405185 9 H 2.810650 2.235527 3.848630 2.799824 3.859420 10 H 4.090208 3.848659 5.169386 3.480752 4.289308 11 C 3.413471 3.127817 3.842498 3.830621 4.522947 12 H 4.004569 3.602004 4.234233 4.665479 5.352273 13 H 2.751755 2.798413 3.054997 3.116515 3.648974 14 C 3.955174 3.569915 4.649941 4.076763 4.858148 15 H 3.889978 3.665912 4.724421 3.660423 4.389824 16 H 4.860740 4.313351 5.564878 5.046557 5.884413 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112096 0.000000 9 H 2.134613 3.098004 1.081453 0.000000 10 H 2.127266 2.479522 1.080179 1.804405 0.000000 11 C 4.074931 4.851156 3.957077 3.579573 4.648750 12 H 5.045173 5.878101 4.862985 4.323001 5.564297 13 H 3.658963 4.383055 3.892150 3.674968 4.723673 14 C 3.827974 4.515221 3.414343 3.136832 3.839885 15 H 3.113055 3.640239 2.751532 2.805846 3.050898 16 H 4.662894 5.344989 4.005135 3.610246 4.231445 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806297 0.000000 14 C 1.327366 2.125794 2.123637 0.000000 15 H 2.123632 3.099724 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099727 1.081057 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260291 1.9642442 1.4820423 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324460 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845132 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852575 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114549 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114544 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862933 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324432 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845173 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852577 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288617 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859950 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.851811 0.000000 0.000000 0.000000 14 C 0.000000 4.288543 0.000000 0.000000 15 H 0.000000 0.000000 0.851817 0.000000 16 H 0.000000 0.000000 0.000000 0.859955 Mulliken charges: 1 1 C -0.324460 2 H 0.154868 3 H 0.147425 4 C -0.114549 5 H 0.137068 6 C -0.114544 7 H 0.137067 8 C -0.324432 9 H 0.154827 10 H 0.147423 11 C -0.288617 12 H 0.140050 13 H 0.148189 14 C -0.288543 15 H 0.148183 16 H 0.140045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022167 4 C 0.022520 6 C 0.022522 8 C -0.022183 11 C -0.000377 14 C -0.000315 APT charges: 1 1 C -0.324460 2 H 0.154868 3 H 0.147425 4 C -0.114549 5 H 0.137068 6 C -0.114544 7 H 0.137067 8 C -0.324432 9 H 0.154827 10 H 0.147423 11 C -0.288617 12 H 0.140050 13 H 0.148189 14 C -0.288543 15 H 0.148183 16 H 0.140045 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022167 4 C 0.022520 6 C 0.022522 8 C -0.022183 11 C -0.000377 14 C -0.000315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0002 Z= -0.0384 Tot= 0.0949 N-N= 1.329672209781D+02 E-N=-2.239825341439D+02 KE=-2.079569583496D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 -0.014 52.733 -15.583 0.008 24.006 This type of calculation cannot be archived. I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 4 minutes 15.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 23:33:44 2018.