Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13876. 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 10-Dec-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exerci se 1\again 2 freeze IRC PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.17647 0.5418 0. C -1.17611 -0.83995 -0.00019 H -0.64923 1.0979 0.76498 H -1.34023 1.09419 -0.9174 H -1.33973 -1.39214 -0.91777 H -0.64852 -1.39604 0.76458 C -3.01299 1.26065 0.76358 C -3.89328 0.55555 -0.03116 H -2.6973 0.89092 1.73417 H -2.8997 2.33109 0.6546 H -4.47954 1.07255 -0.79038 C -3.89274 -0.85552 -0.03112 C -3.01188 -1.5599 0.76369 H -4.47868 -1.37304 -0.79021 H -2.89796 -2.63031 0.65499 H -2.69634 -1.18972 1.73419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176471 0.541796 0.000000 2 6 0 -1.176113 -0.839953 -0.000193 3 1 0 -0.649229 1.097899 0.764983 4 1 0 -1.340233 1.094190 -0.917404 5 1 0 -1.339735 -1.392135 -0.917768 6 1 0 -0.648524 -1.396035 0.764584 7 6 0 -3.012993 1.260654 0.763576 8 6 0 -3.893282 0.555553 -0.031161 9 1 0 -2.697302 0.890924 1.734172 10 1 0 -2.899702 2.331090 0.654597 11 1 0 -4.479543 1.072550 -0.790375 12 6 0 -3.892736 -0.855516 -0.031115 13 6 0 -3.011881 -1.559895 0.763691 14 1 0 -4.478683 -1.373043 -0.790207 15 1 0 -2.897959 -2.630305 0.654992 16 1 0 -2.696338 -1.189715 1.734185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381749 0.000000 3 H 1.082790 2.149040 0.000000 4 H 1.083322 2.146886 1.818771 0.000000 5 H 2.146868 1.083338 3.083621 2.486325 0.000000 6 H 2.149071 1.082802 2.493934 3.083629 1.818817 7 C 2.114857 2.893099 2.369361 2.377295 3.558651 8 C 2.717025 3.054735 3.384060 2.755652 3.331691 9 H 2.332846 2.884090 2.275251 2.985600 3.753416 10 H 2.568968 3.668109 2.568574 2.536346 4.332232 11 H 3.437539 3.898039 4.134137 3.141954 3.993657 12 C 3.054758 2.716844 3.869101 3.331986 2.755345 13 C 2.892933 2.114682 3.556121 3.558743 2.377293 14 H 3.898158 3.437336 4.815484 3.994157 3.141597 15 H 3.668073 2.568926 4.355271 4.332528 2.536671 16 H 2.883665 2.332699 3.219190 3.753154 2.985666 6 7 8 9 10 6 H 0.000000 7 C 3.556503 0.000000 8 C 3.869155 1.379740 0.000000 9 H 3.219903 1.085549 2.158528 0.000000 10 H 4.355613 1.081917 2.147090 1.811222 0.000000 11 H 4.815446 2.144975 1.089676 3.095595 2.483498 12 C 3.383816 2.425625 1.411069 2.755967 3.407459 13 C 2.369031 2.820549 2.425650 2.654676 3.894130 14 H 4.133766 3.390995 2.153678 3.830320 4.277995 15 H 2.568149 3.894173 3.407516 3.688353 4.961395 16 H 2.275134 2.654555 2.755918 2.080639 3.688216 11 12 13 14 15 11 H 0.000000 12 C 2.153661 0.000000 13 C 3.391006 1.379772 0.000000 14 H 2.445593 1.089674 2.144999 0.000000 15 H 4.278040 2.147138 1.081929 2.483545 0.000000 16 H 3.830283 2.158551 1.085569 3.095629 1.811245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991317 3.8661829 2.4556361 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470772234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860188677 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-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=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280362 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280302 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862553 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856139 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856141 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268442 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153907 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865342 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153897 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.268448 0.000000 0.000000 0.000000 14 H 0.000000 0.862498 0.000000 0.000000 15 H 0.000000 0.000000 0.865340 0.000000 16 H 0.000000 0.000000 0.000000 0.850792 Mulliken charges: 1 1 C -0.280362 2 C -0.280302 3 H 0.137447 4 H 0.143861 5 H 0.143859 6 H 0.137455 7 C -0.268442 8 C -0.153907 9 H 0.149204 10 H 0.134658 11 H 0.137503 12 C -0.153897 13 C -0.268448 14 H 0.137502 15 H 0.134660 16 H 0.149208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000946 2 C 0.001012 7 C 0.015420 8 C -0.016404 12 C -0.016395 13 C 0.015420 APT charges: 1 1 C -0.280362 2 C -0.280302 3 H 0.137447 4 H 0.143861 5 H 0.143859 6 H 0.137455 7 C -0.268442 8 C -0.153907 9 H 0.149204 10 H 0.134658 11 H 0.137503 12 C -0.153897 13 C -0.268448 14 H 0.137502 15 H 0.134660 16 H 0.149208 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000946 2 C 0.001012 7 C 0.015420 8 C -0.016404 12 C -0.016395 13 C 0.015420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0000 Z= 0.1477 Tot= 0.5517 N-N= 1.440470772234D+02 E-N=-2.461440204562D+02 KE=-2.102708973544D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.473 -0.001 60.150 7.646 0.003 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011199 -0.000017488 -0.000003465 2 6 0.000005089 0.000012534 -0.000004133 3 1 0.000001311 0.000002782 0.000000511 4 1 -0.000000538 -0.000000284 -0.000001834 5 1 0.000006359 0.000000118 0.000002905 6 1 0.000007089 0.000002227 -0.000006771 7 6 -0.000009561 0.000013620 0.000014276 8 6 0.000007664 0.000038894 -0.000017816 9 1 0.000000965 -0.000004573 0.000000357 10 1 0.000002260 0.000003711 0.000000169 11 1 -0.000004914 0.000004167 0.000003469 12 6 0.000009511 -0.000058785 0.000010942 13 6 -0.000030551 0.000002622 0.000004862 14 1 -0.000002643 -0.000003119 0.000003018 15 1 0.000004545 0.000005492 -0.000004323 16 1 -0.000007784 -0.000001916 -0.000002168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058785 RMS 0.000012962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499110 0.684049 -0.256149 2 6 0 1.499464 -0.683099 -0.256345 3 1 0 1.999937 1.250112 0.519679 4 1 0 1.309134 1.246398 -1.162808 5 1 0 1.309642 -1.245250 -1.163177 6 1 0 2.000630 -1.249163 0.519283 7 6 0 -0.370875 1.415059 0.518445 8 6 0 -1.232250 0.710944 -0.278572 9 1 0 -0.024577 1.036579 1.475521 10 1 0 -0.245503 2.483826 0.408392 11 1 0 -1.814898 1.219447 -1.046716 12 6 0 -1.231700 -0.711811 -0.278524 13 6 0 -0.369761 -1.415216 0.518563 14 1 0 -1.814044 -1.220842 -1.046545 15 1 0 -0.243755 -2.483948 0.408786 16 1 0 -0.023619 -1.036270 1.475532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367147 0.000000 3 H 1.083128 2.142427 0.000000 4 H 1.083678 2.140294 1.818787 0.000000 5 H 2.140278 1.083692 3.087935 2.491648 0.000000 6 H 2.142457 1.083142 2.499275 3.087948 1.818832 7 C 2.152026 2.915602 2.376544 2.382748 3.567805 8 C 2.731585 3.066938 3.372676 2.743578 3.327227 9 H 2.333363 2.877387 2.248975 2.963712 3.734918 10 H 2.593162 3.676438 2.564456 2.533139 4.335241 11 H 3.448811 3.902481 4.124016 3.126305 3.981337 12 C 3.066960 2.731405 3.863903 3.327518 2.743281 13 C 2.915437 2.151856 3.566434 3.567897 2.382758 14 H 3.902605 3.448611 4.806780 3.981838 3.125958 15 H 3.676401 2.593120 4.357713 4.335534 2.533473 16 H 2.876964 2.333219 3.199372 3.734654 2.963789 6 7 8 9 10 6 H 0.000000 7 C 3.566807 0.000000 8 C 3.863949 1.368569 0.000000 9 H 3.200073 1.085893 2.154380 0.000000 10 H 4.358051 1.081708 2.142125 1.811655 0.000000 11 H 4.806729 2.138503 1.090000 3.098446 2.485759 12 C 3.372417 2.428941 1.422754 2.755119 3.414166 13 C 2.376200 2.830276 2.428964 2.654472 3.902577 14 H 4.123634 3.388201 2.158718 3.828702 4.278052 15 H 2.564014 3.902620 3.414223 3.685116 4.967774 16 H 2.248848 2.654358 2.755072 2.072849 3.684982 11 12 13 14 15 11 H 0.000000 12 C 2.158702 0.000000 13 C 3.388210 1.368600 0.000000 14 H 2.440289 1.089998 2.138527 0.000000 15 H 4.278097 2.142172 1.081719 2.485806 0.000000 16 H 3.828665 2.154401 1.085912 3.098477 1.811679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833379 3.8275155 2.4373904 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9258122100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= 5.025277 0.282604 -0.471481 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111876000013 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=5.25D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.72D-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=1.08D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010453699 -0.002418845 -0.004161655 2 6 0.010446404 0.002421438 -0.004164599 3 1 -0.000452624 0.000023451 0.000059048 4 1 -0.000362414 0.000021338 0.000288488 5 1 -0.000355105 -0.000021576 0.000292854 6 1 -0.000447657 -0.000018719 0.000051764 7 6 -0.010088766 0.003816446 0.003835512 8 6 0.000151833 0.002598489 0.000602281 9 1 0.000497525 -0.000068025 -0.000619468 10 1 -0.000420415 0.000215933 0.000280535 11 1 0.000228736 -0.000159114 -0.000289366 12 6 0.000155685 -0.002618891 0.000632296 13 6 -0.010108379 -0.003806811 0.003828070 14 1 0.000230699 0.000160221 -0.000289695 15 1 -0.000417833 -0.000206973 0.000275962 16 1 0.000488614 0.000061639 -0.000622026 ------------------------------------------------------------------- Cartesian Forces: Max 0.010453699 RMS 0.003368404 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 = 0.000023877 at pt 19 Maximum DWI gradient std dev = 0.034031654 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.26116 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516425 0.679019 -0.263023 2 6 0 1.516780 -0.678057 -0.263219 3 1 0 1.993390 1.252208 0.522259 4 1 0 1.302428 1.248446 -1.159642 5 1 0 1.303027 -1.247325 -1.160000 6 1 0 1.994172 -1.251222 0.521825 7 6 0 -0.388029 1.421139 0.524184 8 6 0 -1.231674 0.715607 -0.277217 9 1 0 -0.014356 1.034536 1.467256 10 1 0 -0.254862 2.488597 0.414135 11 1 0 -1.811175 1.216904 -1.052672 12 6 0 -1.231138 -0.716484 -0.277145 13 6 0 -0.386932 -1.421298 0.524304 14 1 0 -1.810300 -1.218298 -1.052517 15 1 0 -0.253049 -2.488685 0.414432 16 1 0 -0.013508 -1.034293 1.467311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357076 0.000000 3 H 1.082917 2.137769 0.000000 4 H 1.083498 2.135635 1.818305 0.000000 5 H 2.135628 1.083500 3.090997 2.495771 0.000000 6 H 2.137769 1.082919 2.503431 3.090984 1.818304 7 C 2.190293 2.941926 2.387404 2.392225 3.580063 8 C 2.748380 3.081639 3.365730 2.735739 3.325225 9 H 2.337424 2.876090 2.229674 2.946231 3.720868 10 H 2.621178 3.691235 2.568069 2.537696 4.343044 11 H 3.462050 3.910166 4.117811 3.115599 3.972682 12 C 3.081676 2.748221 3.861654 3.325463 2.735547 13 C 2.941765 2.190141 3.579605 3.580104 2.392302 14 H 3.910270 3.461836 4.801185 3.973081 3.115317 15 H 3.691115 2.621045 4.364905 4.343198 2.537949 16 H 2.875794 2.337395 3.185726 3.720681 2.946423 6 7 8 9 10 6 H 0.000000 7 C 3.580001 0.000000 8 C 3.861732 1.360793 0.000000 9 H 3.186333 1.085578 2.150992 0.000000 10 H 4.365317 1.081346 2.139071 1.811408 0.000000 11 H 4.801183 2.133901 1.090161 3.100299 2.488140 12 C 3.365549 2.433597 1.432091 2.754916 3.421041 13 C 2.387172 2.842437 2.433595 2.656895 3.913675 14 H 4.117480 3.387546 2.162380 3.827523 4.279197 15 H 2.567655 3.913693 3.421049 3.684902 4.977282 16 H 2.229749 2.656860 2.754897 2.068829 3.684859 11 12 13 14 15 11 H 0.000000 12 C 2.162377 0.000000 13 C 3.387540 1.360796 0.000000 14 H 2.435202 1.090160 2.133905 0.000000 15 H 4.279199 2.139073 1.081348 2.488143 0.000000 16 H 3.827507 2.150988 1.085578 3.100299 1.811406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3605538 3.7813188 2.4149772 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7311493025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= -0.000349 0.000000 -0.000118 Rot= 1.000000 -0.000001 0.000044 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109540948370 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016026106 -0.003372832 -0.006364937 2 6 0.016029706 0.003385625 -0.006366457 3 1 -0.000433627 0.000088391 0.000079264 4 1 -0.000379809 0.000084437 0.000285490 5 1 -0.000378447 -0.000085148 0.000284767 6 1 -0.000433141 -0.000088936 0.000080460 7 6 -0.015325666 0.005882520 0.005792052 8 6 0.000037139 0.003472817 0.000850702 9 1 0.000632741 -0.000051265 -0.000722199 10 1 -0.000834317 0.000402653 0.000507210 11 1 0.000276429 -0.000218562 -0.000430359 12 6 0.000033886 -0.003471538 0.000852838 13 6 -0.015326410 -0.005895191 0.005796132 14 1 0.000276380 0.000218775 -0.000430432 15 1 -0.000832807 -0.000402940 0.000505568 16 1 0.000631837 0.000051196 -0.000720100 ------------------------------------------------------------------- Cartesian Forces: Max 0.016029706 RMS 0.005113443 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 = 0.000017218 at pt 45 Maximum DWI gradient std dev = 0.020749477 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.52234 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534147 0.675198 -0.270043 2 6 0 1.534506 -0.674223 -0.270240 3 1 0 1.989570 1.254016 0.523609 4 1 0 1.298414 1.250229 -1.157388 5 1 0 1.299029 -1.249111 -1.157749 6 1 0 1.990350 -1.253032 0.523182 7 6 0 -0.404992 1.427617 0.530419 8 6 0 -1.231657 0.719389 -0.276253 9 1 0 -0.006517 1.033894 1.459994 10 1 0 -0.267156 2.494222 0.421232 11 1 0 -1.808163 1.214332 -1.058267 12 6 0 -1.231121 -0.720264 -0.276179 13 6 0 -0.403896 -1.427789 0.530543 14 1 0 -1.807289 -1.215724 -1.058113 15 1 0 -0.265328 -2.494317 0.421515 16 1 0 -0.005680 -1.033653 1.460057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349422 0.000000 3 H 1.082739 2.134336 0.000000 4 H 1.083334 2.132203 1.817543 0.000000 5 H 2.132198 1.083336 3.093454 2.499340 0.000000 6 H 2.134338 1.082743 2.507048 3.093445 1.817544 7 C 2.228707 2.969923 2.400856 2.404527 3.594228 8 C 2.766164 3.097393 3.361831 2.731199 3.325116 9 H 2.344213 2.878563 2.215769 2.932632 3.710679 10 H 2.651679 3.709874 2.577092 2.547659 4.354155 11 H 3.476061 3.919319 4.114204 3.108365 3.966496 12 C 3.097428 2.766016 3.861385 3.325345 2.731026 13 C 2.969765 2.228568 3.594552 3.594266 2.404622 14 H 3.919418 3.475854 4.797666 3.966884 3.108096 15 H 3.709743 2.651541 4.375499 4.354290 2.547906 16 H 2.878279 2.344204 3.176694 3.710498 2.932848 6 7 8 9 10 6 H 0.000000 7 C 3.594940 0.000000 8 C 3.861459 1.354874 0.000000 9 H 3.177282 1.085315 2.148123 0.000000 10 H 4.375916 1.081003 2.137003 1.810944 0.000000 11 H 4.797662 2.130329 1.090355 3.101632 2.490328 12 C 3.361650 2.438542 1.439653 2.755181 3.427613 13 C 2.400626 2.855406 2.438540 2.661140 3.925916 14 H 4.113873 3.387791 2.165021 3.826803 4.280674 15 H 2.576666 3.925931 3.427619 3.686962 4.988539 16 H 2.215851 2.661114 2.755168 2.067547 3.686928 11 12 13 14 15 11 H 0.000000 12 C 2.165018 0.000000 13 C 3.387785 1.354877 0.000000 14 H 2.430056 1.090354 2.130332 0.000000 15 H 4.280674 2.137006 1.081004 2.490330 0.000000 16 H 3.826792 2.148124 1.085318 3.101633 1.810946 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3351820 3.7316684 2.3907865 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4974308368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= -0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106576946325 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.26D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018582618 -0.002837046 -0.007355058 2 6 0.018586254 0.002850746 -0.007357033 3 1 -0.000203804 0.000099263 -0.000002828 4 1 -0.000179132 0.000094201 0.000199679 5 1 -0.000177762 -0.000094408 0.000199391 6 1 -0.000204083 -0.000099141 -0.000002486 7 6 -0.017288068 0.006995919 0.006927200 8 6 -0.000420237 0.003231902 0.000642007 9 1 0.000504455 0.000055883 -0.000663992 10 1 -0.001227158 0.000538766 0.000698736 11 1 0.000229585 -0.000234191 -0.000447977 12 6 -0.000421045 -0.003231951 0.000644677 13 6 -0.017288557 -0.007008724 0.006931369 14 1 0.000229376 0.000234401 -0.000448066 15 1 -0.001225956 -0.000539362 0.000697695 16 1 0.000503516 -0.000056257 -0.000663314 ------------------------------------------------------------------- Cartesian Forces: Max 0.018586254 RMS 0.005837987 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 = 0.000010746 at pt 45 Maximum DWI gradient std dev = 0.011152720 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.78353 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552142 0.672470 -0.277147 2 6 0 1.552503 -0.671482 -0.277346 3 1 0 1.988917 1.255548 0.523566 4 1 0 1.297448 1.251726 -1.156240 5 1 0 1.298078 -1.250609 -1.156603 6 1 0 1.989693 -1.254562 0.523143 7 6 0 -0.421691 1.434353 0.537018 8 6 0 -1.232123 0.722383 -0.275639 9 1 0 -0.001385 1.034773 1.454076 10 1 0 -0.282668 2.500670 0.429729 11 1 0 -1.806057 1.211845 -1.063272 12 6 0 -1.231587 -0.723259 -0.275563 13 6 0 -0.420595 -1.434537 0.537146 14 1 0 -1.805186 -1.213234 -1.063119 15 1 0 -0.280828 -2.500772 0.430003 16 1 0 -0.000557 -1.034536 1.454146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343952 0.000000 3 H 1.082540 2.131985 0.000000 4 H 1.083149 2.129845 1.816560 0.000000 5 H 2.129842 1.083150 3.095327 2.502336 0.000000 6 H 2.131987 1.082543 2.510110 3.095321 1.816561 7 C 2.267012 2.999195 2.417267 2.419899 3.610399 8 C 2.784713 3.114002 3.361264 2.730273 3.327268 9 H 2.354112 2.885082 2.208142 2.923659 3.705027 10 H 2.684868 3.732339 2.592148 2.563576 4.368902 11 H 3.490905 3.929953 4.113610 3.105154 3.963338 12 C 3.114034 2.784573 3.863409 3.327488 2.730117 13 C 2.999040 2.266885 3.611438 3.610434 2.420011 14 H 3.930049 3.490704 4.796632 3.963716 3.104897 15 H 3.732199 2.684726 4.389811 4.369024 2.563820 16 H 2.884808 2.354117 3.173085 3.704851 2.923893 6 7 8 9 10 6 H 0.000000 7 C 3.611818 0.000000 8 C 3.863479 1.350598 0.000000 9 H 3.173655 1.085042 2.145745 0.000000 10 H 4.390230 1.080681 2.135723 1.810321 0.000000 11 H 4.796624 2.127653 1.090568 3.102456 2.492154 12 C 3.361081 2.443667 1.445642 2.756034 3.433890 13 C 2.417039 2.868890 2.443665 2.667206 3.939088 14 H 4.113277 3.388837 2.166827 3.826684 4.282492 15 H 2.591715 3.939100 3.433893 3.691463 5.001443 16 H 2.208228 2.667187 2.756025 2.069309 3.691436 11 12 13 14 15 11 H 0.000000 12 C 2.166824 0.000000 13 C 3.388832 1.350601 0.000000 14 H 2.425080 1.090567 2.127655 0.000000 15 H 4.282490 2.135725 1.080682 2.492154 0.000000 16 H 3.826676 2.145745 1.085044 3.102458 1.810323 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078289 3.6791504 2.3651282 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2270812379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= -0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103394154192 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.20D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.40D-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 0.019258110 -0.002080555 -0.007593239 2 6 0.019261699 0.002094711 -0.007595449 3 1 0.000078820 0.000093648 -0.000105950 4 1 0.000077549 0.000087220 0.000088138 5 1 0.000078691 -0.000087193 0.000087809 6 1 0.000078393 -0.000093448 -0.000105643 7 6 -0.017517857 0.007279053 0.007296049 8 6 -0.000808051 0.002653789 0.000420576 9 1 0.000293483 0.000180758 -0.000528404 10 1 -0.001539280 0.000615216 0.000828829 11 1 0.000155078 -0.000227516 -0.000407764 12 6 -0.000808368 -0.002654035 0.000422472 13 6 -0.017517736 -0.007292171 0.007300100 14 1 0.000154849 0.000227680 -0.000407820 15 1 -0.001538320 -0.000616124 0.000828205 16 1 0.000292942 -0.000181032 -0.000527910 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261699 RMS 0.005979780 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 = 0.000006164 at pt 34 Maximum DWI gradient std dev = 0.007655179 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.04475 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570252 0.670531 -0.284265 2 6 0 1.570617 -0.669530 -0.284467 3 1 0 1.991259 1.256845 0.522237 4 1 0 1.299357 1.252976 -1.156152 5 1 0 1.299999 -1.251857 -1.156519 6 1 0 1.992031 -1.255856 0.521817 7 6 0 -0.438115 1.441125 0.543781 8 6 0 -1.232941 0.724742 -0.275244 9 1 0 0.001231 1.037087 1.449560 10 1 0 -0.301182 2.507713 0.439381 11 1 0 -1.804778 1.209454 -1.067649 12 6 0 -1.232405 -0.725618 -0.275166 13 6 0 -0.437018 -1.441321 0.543912 14 1 0 -1.803910 -1.210842 -1.067497 15 1 0 -0.299333 -2.507826 0.439649 16 1 0 0.002054 -1.036853 1.449633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340061 0.000000 3 H 1.082338 2.130406 0.000000 4 H 1.082964 2.128249 1.815415 0.000000 5 H 2.128248 1.082965 3.096715 2.504833 0.000000 6 H 2.130407 1.082341 2.512701 3.096710 1.815416 7 C 2.304997 3.029168 2.436448 2.438028 3.628251 8 C 2.803731 3.131136 3.363714 2.732684 3.331572 9 H 2.366926 2.895230 2.206453 2.919156 3.703742 10 H 2.720508 3.757985 2.612819 2.584921 4.386917 11 H 3.506416 3.941731 4.115809 3.105702 3.963028 12 C 3.131166 2.803598 3.867560 3.331785 2.732541 13 C 3.029015 2.304880 3.630027 3.628285 2.438154 14 H 3.941825 3.506221 4.797920 3.963398 3.105456 15 H 3.757839 2.720365 4.407536 4.387029 2.585164 16 H 2.894962 2.366942 3.174594 3.703569 2.919403 6 7 8 9 10 6 H 0.000000 7 C 3.630399 0.000000 8 C 3.867625 1.347499 0.000000 9 H 3.175150 1.084761 2.143755 0.000000 10 H 4.407956 1.080398 2.134911 1.809601 0.000000 11 H 4.797908 2.125593 1.090802 3.102856 2.493474 12 C 3.363529 2.448744 1.450361 2.757475 3.439794 13 C 2.436220 2.882446 2.448743 2.674839 3.952752 14 H 4.115472 3.390360 2.167984 3.827178 4.284451 15 H 2.612380 3.952761 3.439796 3.698198 5.015539 16 H 2.206539 2.674825 2.757468 2.073940 3.698176 11 12 13 14 15 11 H 0.000000 12 C 2.167982 0.000000 13 C 3.390355 1.347502 0.000000 14 H 2.420296 1.090801 2.125595 0.000000 15 H 4.284447 2.134912 1.080399 2.493474 0.000000 16 H 3.827172 2.143756 1.084762 3.102857 1.809604 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2796782 3.6248487 2.3385954 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9300797316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= -0.000422 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100213916034 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.72D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018867455 -0.001439894 -0.007402975 2 6 0.018870721 0.001453675 -0.007405101 3 1 0.000332026 0.000082071 -0.000197148 4 1 0.000309273 0.000074360 -0.000014507 5 1 0.000310227 -0.000074132 -0.000014840 6 1 0.000331589 -0.000081754 -0.000196929 7 6 -0.016865402 0.007034433 0.007165871 8 6 -0.001064153 0.002056946 0.000274493 9 1 0.000087486 0.000288877 -0.000377859 10 1 -0.001751356 0.000638358 0.000896258 11 1 0.000082486 -0.000211338 -0.000345551 12 6 -0.001064329 -0.002057392 0.000275880 13 6 -0.016864894 -0.007047034 0.007169583 14 1 0.000082268 0.000211451 -0.000345597 15 1 -0.001750590 -0.000639478 0.000895913 16 1 0.000087192 -0.000289150 -0.000377491 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870721 RMS 0.005804870 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= -0.0001468293 Current lowest Hessian eigenvalue = 0.0000208908 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005490330 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30600 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588385 0.669141 -0.291354 2 6 0 1.588752 -0.668126 -0.291557 3 1 0 1.996273 1.257948 0.519797 4 1 0 1.303799 1.254017 -1.157013 5 1 0 1.304452 -1.252894 -1.157384 6 1 0 1.997041 -1.256956 0.519380 7 6 0 -0.454276 1.447780 0.550570 8 6 0 -1.234016 0.726601 -0.274968 9 1 0 0.001657 1.040667 1.446372 10 1 0 -0.322334 2.515118 0.449901 11 1 0 -1.804214 1.207155 -1.071422 12 6 0 -1.233480 -0.727478 -0.274889 13 6 0 -0.453179 -1.447988 0.550705 14 1 0 -1.803349 -1.208541 -1.071270 15 1 0 -0.320476 -2.515245 0.450167 16 1 0 0.002478 -1.040436 1.446449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337267 0.000000 3 H 1.082143 2.129350 0.000000 4 H 1.082790 2.127168 1.814174 0.000000 5 H 2.127168 1.082791 3.097722 2.506910 0.000000 6 H 2.129351 1.082145 2.514904 3.097718 1.814175 7 C 2.342558 3.059444 2.458083 2.458497 3.647446 8 C 2.823033 3.148580 3.368791 2.738005 3.337795 9 H 2.382316 2.908478 2.210033 2.918682 3.706378 10 H 2.758249 3.786166 2.638428 2.610911 4.407687 11 H 3.522456 3.954376 4.120469 3.109545 3.965228 12 C 3.148609 2.822906 3.873597 3.338001 2.737875 13 C 3.059294 2.342450 3.650049 3.647479 2.458636 14 H 3.954468 3.522265 4.801270 3.965591 3.109310 15 H 3.786015 2.758107 4.428223 4.407792 2.611157 16 H 2.908214 2.382341 3.180640 3.706206 2.918942 6 7 8 9 10 6 H 0.000000 7 C 3.650414 0.000000 8 C 3.873656 1.345216 0.000000 9 H 3.181185 1.084471 2.142087 0.000000 10 H 4.428641 1.080163 2.134336 1.808848 0.000000 11 H 4.801253 2.123933 1.091053 3.102930 2.494225 12 C 3.368601 2.453627 1.454079 2.759464 3.445277 13 C 2.457855 2.895768 2.453626 2.683747 3.966546 14 H 4.120130 3.392109 2.168643 3.828251 4.286374 15 H 2.637985 3.966553 3.445278 3.706845 5.030363 16 H 2.210117 2.683736 2.759459 2.081103 3.706827 11 12 13 14 15 11 H 0.000000 12 C 2.168641 0.000000 13 C 3.392105 1.345218 0.000000 14 H 2.415696 1.091053 2.123935 0.000000 15 H 4.286370 2.134337 1.080164 2.494224 0.000000 16 H 3.828247 2.142088 1.084472 3.102931 1.808850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2515966 3.5695875 2.3116254 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6149953226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= -0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971536487063E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017906325 -0.000978161 -0.006982725 2 6 0.017909121 0.000991153 -0.006984613 3 1 0.000525208 0.000069522 -0.000263133 4 1 0.000484029 0.000060768 -0.000094947 5 1 0.000484820 -0.000060393 -0.000095268 6 1 0.000524810 -0.000069111 -0.000262993 7 6 -0.015788510 0.006497290 0.006749403 8 6 -0.001210080 0.001549299 0.000204224 9 1 -0.000078049 0.000366665 -0.000242547 10 1 -0.001864241 0.000620303 0.000909818 11 1 0.000023289 -0.000192043 -0.000281247 12 6 -0.001210243 -0.001549890 0.000205237 13 6 -0.015787768 -0.006509011 0.006752674 14 1 0.000023094 0.000192111 -0.000281286 15 1 -0.001863636 -0.000621550 0.000909658 16 1 -0.000078169 -0.000366951 -0.000242254 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909121 RMS 0.005466065 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 = 0.000001974 at pt 34 Maximum DWI gradient std dev = 0.004117514 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56728 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606499 0.668124 -0.298386 2 6 0 1.606869 -0.667097 -0.298591 3 1 0 2.003584 1.258893 0.516445 4 1 0 1.310367 1.254885 -1.158684 5 1 0 1.311029 -1.253757 -1.159058 6 1 0 2.004346 -1.257896 0.516029 7 6 0 -0.470199 1.454222 0.557302 8 6 0 -1.235293 0.728069 -0.274740 9 1 0 0.000259 1.045305 1.444370 10 1 0 -0.345681 2.522668 0.461007 11 1 0 -1.804246 1.204936 -1.074655 12 6 0 -1.234758 -0.728947 -0.274660 13 6 0 -0.469101 -1.454442 0.557440 14 1 0 -1.803383 -1.206322 -1.074504 15 1 0 -0.343817 -2.522810 0.461271 16 1 0 0.001079 -1.045077 1.444450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335221 0.000000 3 H 1.081958 2.128639 0.000000 4 H 1.082633 2.126425 1.812904 0.000000 5 H 2.126425 1.082633 3.098443 2.508641 0.000000 6 H 2.128640 1.081960 2.516789 3.098441 1.812904 7 C 2.379669 3.089783 2.481818 2.480878 3.667672 8 C 2.842522 3.166219 3.376103 2.745775 3.345655 9 H 2.399890 2.924283 2.218102 2.921677 3.712363 10 H 2.797680 3.816286 2.668191 2.640676 4.430652 11 H 3.538918 3.967680 4.127236 3.116147 3.969538 12 C 3.166245 2.842400 3.881264 3.345855 2.745654 13 C 3.089635 2.379570 3.671245 3.667703 2.481029 14 H 3.967770 3.538731 4.806391 3.969895 3.115921 15 H 3.816133 2.797542 4.451361 4.430752 2.640924 16 H 2.924023 2.399922 3.190533 3.712192 2.921946 6 7 8 9 10 6 H 0.000000 7 C 3.671602 0.000000 8 C 3.881319 1.343488 0.000000 9 H 3.191068 1.084174 2.140693 0.000000 10 H 4.451777 1.079978 2.133850 1.808115 0.000000 11 H 4.806370 2.122524 1.091317 3.102774 2.494411 12 C 3.375910 2.458239 1.457016 2.761938 3.450313 13 C 2.481590 2.908665 2.458238 2.693637 3.980193 14 H 4.126894 3.393916 2.168921 3.829840 4.288129 15 H 2.667748 3.980199 3.450313 3.717031 5.045478 16 H 2.218183 2.693628 2.761934 2.090383 3.717016 11 12 13 14 15 11 H 0.000000 12 C 2.168919 0.000000 13 C 3.393912 1.343490 0.000000 14 H 2.411257 1.091316 2.122525 0.000000 15 H 4.288125 2.133850 1.079979 2.494410 0.000000 16 H 3.829836 2.140694 1.084175 3.102775 1.808117 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2241622 3.5139406 2.2845134 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2884833326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942753612867E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016665443 -0.000663246 -0.006450287 2 6 0.016667720 0.000675263 -0.006451898 3 1 0.000655538 0.000057667 -0.000302860 4 1 0.000597980 0.000048319 -0.000150987 5 1 0.000598631 -0.000047853 -0.000151291 6 1 0.000655193 -0.000057199 -0.000302770 7 6 -0.014527821 0.005827057 0.006193188 8 6 -0.001285584 0.001148162 0.000184987 9 1 -0.000196947 0.000412574 -0.000133338 10 1 -0.001890254 0.000573960 0.000882417 11 1 -0.000020142 -0.000172476 -0.000224068 12 6 -0.001285759 -0.001148855 0.000185739 13 6 -0.014526941 -0.005837755 0.006195991 14 1 -0.000020316 0.000172507 -0.000224106 15 1 -0.001889787 -0.000575249 0.000882385 16 1 -0.000196954 -0.000412877 -0.000133103 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667720 RMS 0.005050480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251739 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 1.82857 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.624587 0.667365 -0.305351 2 6 0 1.624960 -0.666325 -0.305558 3 1 0 2.012838 1.259705 0.512365 4 1 0 1.318672 1.255610 -1.161023 5 1 0 1.319342 -1.254475 -1.161401 6 1 0 2.013596 -1.258702 0.511950 7 6 0 -0.485914 1.460399 0.563933 8 6 0 -1.236750 0.729232 -0.274513 9 1 0 -0.002637 1.050788 1.443390 10 1 0 -0.370761 2.530177 0.472445 11 1 0 -1.804761 1.202784 -1.077431 12 6 0 -1.236215 -0.730110 -0.274433 13 6 0 -0.484816 -1.460630 0.564075 14 1 0 -1.803900 -1.204170 -1.077281 15 1 0 -0.368891 -2.530336 0.472709 16 1 0 -0.001817 -1.050564 1.443473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333690 0.000000 3 H 1.081787 2.128154 0.000000 4 H 1.082493 2.125903 1.811659 0.000000 5 H 2.125904 1.082493 3.098956 2.510085 0.000000 6 H 2.128155 1.081789 2.518407 3.098955 1.811660 7 C 2.416356 3.120057 2.507329 2.504785 3.688668 8 C 2.862172 3.184010 3.385321 2.755568 3.354888 9 H 2.419291 2.942170 2.229931 2.927589 3.721129 10 H 2.838388 3.847832 2.701339 2.673373 4.455277 11 H 3.555729 3.981500 4.135789 3.124998 3.975575 12 C 3.184035 2.862054 3.890341 3.355082 2.755457 13 C 3.119911 2.416264 3.693396 3.688698 2.504946 14 H 3.981588 3.555546 4.813018 3.975926 3.124780 15 H 3.847678 2.838253 4.476452 4.455372 2.673625 16 H 2.941914 2.419328 3.203613 3.720958 2.927868 6 7 8 9 10 6 H 0.000000 7 C 3.693746 0.000000 8 C 3.890392 1.342144 0.000000 9 H 3.204141 1.083874 2.139538 0.000000 10 H 4.476865 1.079841 2.133374 1.807441 0.000000 11 H 4.812993 2.121273 1.091589 3.102466 2.494082 12 C 3.385126 2.462547 1.459342 2.764819 3.454896 13 C 2.507101 2.921029 2.462546 2.704240 3.993488 14 H 4.135445 3.395673 2.168903 3.831862 4.289625 15 H 2.700896 3.993493 3.454896 3.728380 5.060514 16 H 2.230010 2.704233 2.764817 2.101352 3.728367 11 12 13 14 15 11 H 0.000000 12 C 2.168901 0.000000 13 C 3.395670 1.342145 0.000000 14 H 2.406954 1.091588 2.121274 0.000000 15 H 4.289621 2.133375 1.079842 2.494081 0.000000 16 H 3.831859 2.139539 1.083874 3.102466 1.807443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977265 3.4582693 2.2574388 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9552906436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= -0.000445 0.000000 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916102314634E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.66D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015311480 -0.000451418 -0.005874021 2 6 0.015313255 0.000462387 -0.005875357 3 1 0.000731981 0.000046905 -0.000320631 4 1 0.000659724 0.000037577 -0.000185428 5 1 0.000660255 -0.000037063 -0.000185705 6 1 0.000731684 -0.000046404 -0.000320580 7 6 -0.013211276 0.005119258 0.005585857 8 6 -0.001322228 0.000842306 0.000194253 9 1 -0.000275610 0.000430482 -0.000050697 10 1 -0.001846275 0.000510683 0.000826908 11 1 -0.000049309 -0.000153696 -0.000177023 12 6 -0.001322419 -0.000843071 0.000194811 13 6 -0.013210339 -0.005128896 0.005588218 14 1 -0.000049462 0.000153699 -0.000177055 15 1 -0.001845921 -0.000511960 0.000826952 16 1 -0.000275541 -0.000430789 -0.000050501 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313255 RMS 0.004607372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726981 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.08988 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642666 0.666786 -0.312246 2 6 0 1.643040 -0.665732 -0.312454 3 1 0 2.023742 1.260401 0.507712 4 1 0 1.328381 1.256215 -1.163906 5 1 0 1.329058 -1.255073 -1.164287 6 1 0 2.024497 -1.259390 0.507298 7 6 0 -0.501453 1.466280 0.570444 8 6 0 -1.238386 0.730155 -0.274257 9 1 0 -0.006779 1.056911 1.443282 10 1 0 -0.397119 2.537492 0.484002 11 1 0 -1.805660 1.200691 -1.079840 12 6 0 -1.237851 -0.731034 -0.274176 13 6 0 -0.500352 -1.466523 0.570588 14 1 0 -1.804801 -1.202077 -1.079690 15 1 0 -0.395244 -2.537669 0.484268 16 1 0 -0.005957 -1.056692 1.443367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332519 0.000000 3 H 1.081632 2.127815 0.000000 4 H 1.082371 2.125527 1.810484 0.000000 5 H 2.125527 1.082371 3.099319 2.511288 0.000000 6 H 2.127816 1.081634 2.519791 3.099318 1.810484 7 C 2.452667 3.150212 2.534350 2.529898 3.710232 8 C 2.881999 3.201965 3.396192 2.767039 3.365271 9 H 2.440234 2.961758 2.244931 2.935950 3.732177 10 H 2.879978 3.880366 2.737169 2.708250 4.481081 11 H 3.572844 3.995742 4.145867 3.135660 3.983010 12 C 3.201988 2.881886 3.900661 3.365460 2.766936 13 C 3.150068 2.452582 3.716332 3.710261 2.530068 14 H 3.995829 3.572664 4.820933 3.983356 3.135448 15 H 3.880212 2.879846 4.503042 4.481174 2.708506 16 H 2.961505 2.440276 3.219324 3.732006 2.936236 6 7 8 9 10 6 H 0.000000 7 C 3.716676 0.000000 8 C 3.900708 1.341071 0.000000 9 H 3.219844 1.083573 2.138590 0.000000 10 H 4.503452 1.079747 2.132875 1.806849 0.000000 11 H 4.820904 2.120126 1.091865 3.102063 2.493317 12 C 3.395994 2.466547 1.461188 2.768023 3.459035 13 C 2.534122 2.932803 2.466546 2.715314 4.006281 14 H 4.145521 3.397321 2.168656 3.834228 4.290814 15 H 2.736727 4.006284 3.459035 3.740538 5.075162 16 H 2.245007 2.715308 2.768020 2.113603 3.740528 11 12 13 14 15 11 H 0.000000 12 C 2.168655 0.000000 13 C 3.397319 1.341072 0.000000 14 H 2.402769 1.091865 2.120127 0.000000 15 H 4.290810 2.132875 1.079747 2.493315 0.000000 16 H 3.834226 2.138591 1.083574 3.102064 1.806851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1724930 3.4027815 2.2305014 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6186446278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= -0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891714496257E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013938615 -0.000308384 -0.005292965 2 6 0.013939941 0.000318310 -0.005294061 3 1 0.000766641 0.000037323 -0.000322040 4 1 0.000681354 0.000028627 -0.000202687 5 1 0.000681782 -0.000028098 -0.000202934 6 1 0.000766385 -0.000036813 -0.000322013 7 6 -0.011907172 0.004426057 0.004976838 8 6 -0.001340134 0.000613944 0.000216723 9 1 -0.000323864 0.000425968 0.000009394 10 1 -0.001749701 0.000439473 0.000754126 11 1 -0.000066977 -0.000135980 -0.000140035 12 6 -0.001340337 -0.000614764 0.000217144 13 6 -0.011906234 -0.004434661 0.004978803 14 1 -0.000067112 0.000135963 -0.000140062 15 1 -0.001749439 -0.000440691 0.000754213 16 1 -0.000323749 -0.000426275 0.000009557 ------------------------------------------------------------------- Cartesian Forces: Max 0.013939941 RMS 0.004164191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442499 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.35120 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660763 0.666336 -0.319072 2 6 0 1.661138 -0.665269 -0.319281 3 1 0 2.036071 1.260991 0.502608 4 1 0 1.339225 1.256721 -1.167221 5 1 0 1.339909 -1.255570 -1.167606 6 1 0 2.036822 -1.259972 0.502195 7 6 0 -0.516839 1.471849 0.576828 8 6 0 -1.240220 0.730888 -0.273950 9 1 0 -0.011994 1.063485 1.443927 10 1 0 -0.424324 2.544489 0.495504 11 1 0 -1.806863 1.198653 -1.081964 12 6 0 -1.239685 -0.731768 -0.273868 13 6 0 -0.515738 -1.472103 0.576974 14 1 0 -1.806006 -1.200040 -1.081815 15 1 0 -0.422446 -2.544685 0.495771 16 1 0 -0.011171 -1.063270 1.444015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331606 0.000000 3 H 1.081494 2.127571 0.000000 4 H 1.082266 2.125248 1.809404 0.000000 5 H 2.125248 1.082265 3.099570 2.512291 0.000000 6 H 2.127572 1.081495 2.520963 3.099570 1.809404 7 C 2.488662 3.180232 2.562679 2.555967 3.732208 8 C 2.902052 3.220123 3.408539 2.779923 3.376641 9 H 2.462521 2.982762 2.262667 2.946393 3.745099 10 H 2.922085 3.913513 2.775061 2.744651 4.507649 11 H 3.590236 4.010353 4.157271 3.147779 3.991581 12 C 3.220146 2.901941 3.912108 3.376825 2.779828 13 C 3.180091 2.488583 3.739928 3.732236 2.556145 14 H 4.010439 3.590059 4.829972 3.991923 3.147574 15 H 3.913360 2.921958 4.530731 4.507740 2.744911 16 H 2.982511 2.462567 3.237227 3.744927 2.946686 6 7 8 9 10 6 H 0.000000 7 C 3.740268 0.000000 8 C 3.912152 1.340196 0.000000 9 H 3.237740 1.083278 2.137817 0.000000 10 H 4.531138 1.079690 2.132345 1.806349 0.000000 11 H 4.829939 2.119054 1.092142 3.101604 2.492206 12 C 3.408339 2.470247 1.462657 2.771458 3.462746 13 C 2.562451 2.943952 2.470246 2.726641 4.018458 14 H 4.156922 3.398828 2.168234 3.836847 4.291675 15 H 2.774622 4.018461 3.462746 3.753180 5.089175 16 H 2.262739 2.726636 2.771456 2.126755 3.753172 11 12 13 14 15 11 H 0.000000 12 C 2.168233 0.000000 13 C 3.398826 1.340197 0.000000 14 H 2.398693 1.092142 2.119054 0.000000 15 H 4.291671 2.132345 1.079690 2.492205 0.000000 16 H 3.836845 2.137818 1.083278 3.101605 1.806351 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1485786 3.3475819 2.2037498 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2806722376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869611845175E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 0.012599315 -0.000210823 -0.004729005 2 6 0.012600262 0.000219745 -0.004729900 3 1 0.000770762 0.000028978 -0.000312220 4 1 0.000674324 0.000021368 -0.000207101 5 1 0.000674662 -0.000020847 -0.000207318 6 1 0.000770542 -0.000028474 -0.000312209 7 6 -0.010651623 0.003773128 0.004392121 8 6 -0.001350614 0.000445837 0.000242999 9 1 -0.000350765 0.000404657 0.000052000 10 1 -0.001616411 0.000367025 0.000672411 11 1 -0.000075968 -0.000119303 -0.000111739 12 6 -0.001350820 -0.000446699 0.000243323 13 6 -0.010650727 -0.003780756 0.004393744 14 1 -0.000076088 0.000119272 -0.000111759 15 1 -0.001616224 -0.000368154 0.000672517 16 1 -0.000350626 -0.000404957 0.000052137 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600262 RMS 0.003735944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002327217 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61253 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.678912 0.665981 -0.325832 2 6 0 1.679289 -0.664901 -0.326043 3 1 0 2.049658 1.261484 0.497142 4 1 0 1.351001 1.257142 -1.170880 5 1 0 1.351690 -1.255982 -1.171268 6 1 0 2.050405 -1.260456 0.496729 7 6 0 -0.532095 1.477092 0.583083 8 6 0 -1.242282 0.731472 -0.273578 9 1 0 -0.018186 1.070331 1.445239 10 1 0 -0.451970 2.551072 0.506805 11 1 0 -1.808303 1.196671 -1.083878 12 6 0 -1.241748 -0.732353 -0.273496 13 6 0 -0.530992 -1.477357 0.583232 14 1 0 -1.807448 -1.198059 -1.083729 15 1 0 -0.450088 -2.551287 0.507074 16 1 0 -0.017360 -1.070121 1.445329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330882 0.000000 3 H 1.081371 2.127385 0.000000 4 H 1.082175 2.125035 1.808435 0.000000 5 H 2.125036 1.082175 3.099740 2.513124 0.000000 6 H 2.127386 1.081373 2.521940 3.099740 1.808435 7 C 2.524398 3.210119 2.592165 2.582792 3.754476 8 C 2.922396 3.238548 3.422250 2.794029 3.388881 9 H 2.486028 3.004978 2.282850 2.958657 3.759574 10 H 2.964374 3.946946 2.814476 2.782011 4.534620 11 H 3.607899 4.025303 4.169855 3.161080 4.001088 12 C 3.238570 2.922288 3.924618 3.389062 2.793941 13 C 3.209980 2.524324 3.764096 3.754503 2.582977 14 H 4.025389 3.607725 4.840017 4.001426 3.160881 15 H 3.946795 2.964251 4.559173 4.534709 2.782275 16 H 3.004729 2.486077 3.256993 3.759403 2.958956 6 7 8 9 10 6 H 0.000000 7 C 3.764430 0.000000 8 C 3.924658 1.339472 0.000000 9 H 3.257500 1.082991 2.137187 0.000000 10 H 4.559576 1.079662 2.131792 1.805941 0.000000 11 H 4.839981 2.118042 1.092417 3.101115 2.490845 12 C 3.422047 2.473658 1.463826 2.775036 3.466050 13 C 2.591937 2.954450 2.473658 2.738017 4.029929 14 H 4.169504 3.400179 2.167682 3.839626 4.292214 15 H 2.814039 4.029931 3.466049 3.766007 5.102360 16 H 2.282919 2.738013 2.775034 2.140452 3.766000 11 12 13 14 15 11 H 0.000000 12 C 2.167681 0.000000 13 C 3.400177 1.339472 0.000000 14 H 2.394730 1.092417 2.118042 0.000000 15 H 4.292210 2.131791 1.079663 2.490844 0.000000 16 H 3.839624 2.137188 1.082992 3.101115 1.805943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260555 3.2927099 2.1772031 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9427545355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849746207537E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-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 0.011322223 -0.000143577 -0.004194009 2 6 0.011322860 0.000151555 -0.004194741 3 1 0.000753393 0.000021898 -0.000295224 4 1 0.000647916 0.000015635 -0.000202373 5 1 0.000648178 -0.000015134 -0.000202561 6 1 0.000753202 -0.000021411 -0.000295225 7 6 -0.009463320 0.003171337 0.003844561 8 6 -0.001358914 0.000323401 0.000267554 9 1 -0.000363146 0.000371478 0.000081687 10 1 -0.001460064 0.000297982 0.000587829 11 1 -0.000078836 -0.000103548 -0.000090467 12 6 -0.001359119 -0.000324296 0.000267813 13 6 -0.009462499 -0.003178059 0.003845894 14 1 -0.000078941 0.000103509 -0.000090481 15 1 -0.001459935 -0.000299002 0.000587939 16 1 -0.000362998 -0.000371769 0.000081802 ------------------------------------------------------------------- Cartesian Forces: Max 0.011322860 RMS 0.003330625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002321198 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 2.87385 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697151 0.665696 -0.332530 2 6 0 1.697529 -0.664604 -0.332742 3 1 0 2.064383 1.261887 0.491382 4 1 0 1.363552 1.257494 -1.174803 5 1 0 1.364246 -1.256324 -1.175195 6 1 0 2.065126 -1.260850 0.490968 7 6 0 -0.547232 1.481993 0.589211 8 6 0 -1.244614 0.731937 -0.273130 9 1 0 -0.025310 1.077278 1.447163 10 1 0 -0.479674 2.557166 0.517784 11 1 0 -1.809929 1.194755 -1.085646 12 6 0 -1.244080 -0.732820 -0.273047 13 6 0 -0.546128 -1.482269 0.589361 14 1 0 -1.809076 -1.196143 -1.085497 15 1 0 -0.477790 -2.557400 0.518056 16 1 0 -0.024481 -1.077074 1.447255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330301 0.000000 3 H 1.081265 2.127236 0.000000 4 H 1.082099 2.124870 1.807583 0.000000 5 H 2.124870 1.082098 3.099848 2.513818 0.000000 6 H 2.127237 1.081266 2.522738 3.099849 1.807583 7 C 2.559922 3.239881 2.622699 2.610219 3.776937 8 C 2.943110 3.257313 3.437264 2.809227 3.401919 9 H 2.510693 3.028265 2.305302 2.972562 3.775358 10 H 3.006536 3.980378 2.854938 2.819837 4.561680 11 H 3.625838 4.040587 4.183518 3.175353 4.011383 12 C 3.257334 2.943005 3.938164 3.402097 2.809144 13 C 3.239744 2.559853 3.788768 3.776964 2.610410 14 H 4.040673 3.625666 4.850995 4.011718 3.175160 15 H 3.980228 3.006417 4.588062 4.561768 2.820105 16 H 3.028019 2.510745 3.278382 3.775187 2.972867 6 7 8 9 10 6 H 0.000000 7 C 3.789097 0.000000 8 C 3.938201 1.338864 0.000000 9 H 3.278883 1.082719 2.136673 0.000000 10 H 4.588461 1.079659 2.131229 1.805619 0.000000 11 H 4.850955 2.117087 1.092687 3.100611 2.489323 12 C 3.437060 2.476789 1.464758 2.778665 3.468968 13 C 2.622471 2.964262 2.476789 2.749246 4.040615 14 H 4.183166 3.401369 2.167038 3.842478 4.292453 15 H 2.854504 4.040617 3.468968 3.778738 5.114566 16 H 2.305367 2.749242 2.778663 2.154351 3.778732 11 12 13 14 15 11 H 0.000000 12 C 2.167037 0.000000 13 C 3.401367 1.338865 0.000000 14 H 2.390898 1.092687 2.117087 0.000000 15 H 4.292450 2.131229 1.079659 2.489323 0.000000 16 H 3.842476 2.136673 1.082719 3.100612 1.805621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1049792 3.2381676 2.1508654 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6058010075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832024276000E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010122284 -0.000096851 -0.003694101 2 6 0.010122677 0.000103952 -0.003694705 3 1 0.000721342 0.000016072 -0.000273997 4 1 0.000609125 0.000011209 -0.000191423 5 1 0.000609321 -0.000010740 -0.000191584 6 1 0.000721179 -0.000015610 -0.000274004 7 6 -0.008351578 0.002624204 0.003340050 8 6 -0.001366614 0.000234765 0.000287052 9 1 -0.000365551 0.000330517 0.000101892 10 1 -0.001291951 0.000235318 0.000504709 11 1 -0.000077599 -0.000088623 -0.000074547 12 6 -0.001366810 -0.000235685 0.000287268 13 6 -0.008350857 -0.002630093 0.003341143 14 1 -0.000077693 0.000088579 -0.000074555 15 1 -0.001291867 -0.000236219 0.000504813 16 1 -0.000365408 -0.000330797 0.000101989 ------------------------------------------------------------------- Cartesian Forces: Max 0.010122677 RMS 0.002952322 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 = 0.000000221 at pt 67 Maximum DWI gradient std dev = 0.002373082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 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 1.715515 0.665467 -0.339167 2 6 0 1.715893 -0.664362 -0.339381 3 1 0 2.080161 1.262209 0.485375 4 1 0 1.376758 1.257789 -1.178926 5 1 0 1.377456 -1.256608 -1.179321 6 1 0 2.080900 -1.261162 0.484961 7 6 0 -0.562254 1.486529 0.595211 8 6 0 -1.247265 0.732308 -0.272599 9 1 0 -0.033360 1.084159 1.449667 10 1 0 -0.507078 2.562714 0.528341 11 1 0 -1.811706 1.192918 -1.087324 12 6 0 -1.246731 -0.733193 -0.272515 13 6 0 -0.561149 -1.486815 0.595363 14 1 0 -1.810855 -1.194308 -1.087175 15 1 0 -0.505191 -2.562967 0.528615 16 1 0 -0.032528 -1.083961 1.449760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329829 0.000000 3 H 1.081174 2.127108 0.000000 4 H 1.082033 2.124739 1.806846 0.000000 5 H 2.124739 1.082033 3.099911 2.514397 0.000000 6 H 2.127109 1.081175 2.523371 3.099911 1.806845 7 C 2.595272 3.269518 2.654193 2.638115 3.799505 8 C 2.964281 3.276500 3.453560 2.825430 3.415713 9 H 2.536492 3.052524 2.329921 2.987989 3.792251 10 H 3.048285 4.013548 2.896026 2.857697 4.588551 11 H 3.644068 4.056213 4.198191 3.190439 4.022362 12 C 3.276522 2.964178 3.952750 3.415887 2.825353 13 C 3.269383 2.595206 3.813889 3.799531 2.638312 14 H 4.056299 3.643898 4.862858 4.022695 3.190251 15 H 4.013399 3.048169 4.617130 4.588639 2.857968 16 H 3.052280 2.536546 3.301213 3.792080 2.988299 6 7 8 9 10 6 H 0.000000 7 C 3.814213 0.000000 8 C 3.952784 1.338350 0.000000 9 H 3.301709 1.082463 2.136249 0.000000 10 H 4.617525 1.079671 2.130673 1.805374 0.000000 11 H 4.862815 2.116190 1.092947 3.100107 2.487723 12 C 3.453354 2.479641 1.465501 2.782256 3.471521 13 C 2.653966 2.973344 2.479641 2.760127 4.050444 14 H 4.197838 3.402397 2.166337 3.845317 4.292428 15 H 2.895596 4.050445 3.471521 3.791106 5.125681 16 H 2.329982 2.760123 2.782254 2.168119 3.791101 11 12 13 14 15 11 H 0.000000 12 C 2.166337 0.000000 13 C 3.402396 1.338350 0.000000 14 H 2.387226 1.092947 2.116190 0.000000 15 H 4.292426 2.130673 1.079672 2.487723 0.000000 16 H 3.845316 2.136249 1.082463 3.100108 1.805375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854039 3.1839395 2.1247356 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2704538777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816323374553E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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 0.009006489 -0.000064258 -0.003232085 2 6 0.009006695 0.000070553 -0.003232587 3 1 0.000679599 0.000011427 -0.000250596 4 1 0.000563038 0.000007859 -0.000176482 5 1 0.000563181 -0.000007425 -0.000176617 6 1 0.000679459 -0.000010995 -0.000250610 7 6 -0.007320790 0.002131952 0.002880777 8 6 -0.001372816 0.000170755 0.000299523 9 1 -0.000360710 0.000285129 0.000114930 10 1 -0.001121252 0.000180722 0.000426124 11 1 -0.000073920 -0.000074493 -0.000062492 12 6 -0.001373003 -0.000171693 0.000299709 13 6 -0.007320186 -0.002137082 0.002881670 14 1 -0.000074002 0.000074447 -0.000062495 15 1 -0.001121204 -0.000181502 0.000426218 16 1 -0.000360578 -0.000285397 0.000115011 ------------------------------------------------------------------- Cartesian Forces: Max 0.009006695 RMS 0.002602935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441463 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.39651 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.734039 0.665281 -0.345742 2 6 0 1.734417 -0.664163 -0.345957 3 1 0 2.096929 1.262457 0.479159 4 1 0 1.390527 1.258037 -1.183188 5 1 0 1.391228 -1.256846 -1.183586 6 1 0 2.097665 -1.261399 0.478746 7 6 0 -0.577156 1.490670 0.601082 8 6 0 -1.250289 0.732603 -0.271980 9 1 0 -0.042343 1.090806 1.452726 10 1 0 -0.533850 2.567674 0.538397 11 1 0 -1.813612 1.191184 -1.088954 12 6 0 -1.249755 -0.733490 -0.271896 13 6 0 -0.576049 -1.490967 0.601236 14 1 0 -1.812763 -1.192574 -1.088805 15 1 0 -0.531961 -2.567946 0.538673 16 1 0 -0.041507 -1.090614 1.452822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329444 0.000000 3 H 1.081097 2.126992 0.000000 4 H 1.081977 2.124634 1.806217 0.000000 5 H 2.124634 1.081977 3.099939 2.514883 0.000000 6 H 2.126993 1.081098 2.523856 3.099939 1.806217 7 C 2.630468 3.299024 2.686573 2.666367 3.822096 8 C 2.985998 3.296194 3.471141 2.842585 3.430240 9 H 2.563414 3.077669 2.356646 3.004850 3.810083 10 H 3.089356 4.046219 2.937363 2.895208 4.614987 11 H 3.662617 4.072206 4.213833 3.206221 4.033956 12 C 3.296216 2.985896 3.968398 3.430412 2.842512 13 C 3.298891 2.630406 3.839409 3.822122 2.666568 14 H 4.072293 3.662448 4.875590 4.034287 3.206037 15 H 4.046073 3.089245 4.646138 4.615075 2.895483 16 H 3.077428 2.563469 3.325338 3.809913 3.005164 6 7 8 9 10 6 H 0.000000 7 C 3.839729 0.000000 8 C 3.968429 1.337913 0.000000 9 H 3.325829 1.082227 2.135897 0.000000 10 H 4.646529 1.079696 2.130136 1.805192 0.000000 11 H 4.875544 2.115357 1.093195 3.099614 2.486119 12 C 3.470932 2.482211 1.466094 2.785718 3.473728 13 C 2.686346 2.981638 2.482211 2.770456 4.059347 14 H 4.213478 3.403269 2.165615 3.848063 4.292187 15 H 2.936936 4.059348 3.473727 3.802853 5.135621 16 H 2.356703 2.770453 2.785717 2.181420 3.802848 11 12 13 14 15 11 H 0.000000 12 C 2.165614 0.000000 13 C 3.403268 1.337913 0.000000 14 H 2.383758 1.093195 2.115357 0.000000 15 H 4.292185 2.130136 1.079696 2.486119 0.000000 16 H 3.848062 2.135897 1.082228 3.099614 1.805194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0673904 3.1300076 2.0988136 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9372333502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802501997196E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007977191 -0.000041544 -0.002808860 2 6 0.007977258 0.000047104 -0.002809282 3 1 0.000631828 0.000007839 -0.000226439 4 1 0.000513307 0.000005357 -0.000159234 5 1 0.000513406 -0.000004961 -0.000159346 6 1 0.000631709 -0.000007440 -0.000226456 7 6 -0.006372820 0.001693876 0.002466938 8 6 -0.001375155 0.000124467 0.000303919 9 1 -0.000350129 0.000238096 0.000122208 10 1 -0.000955287 0.000134840 0.000354259 11 1 -0.000069145 -0.000061208 -0.000053038 12 6 -0.001375330 -0.000125418 0.000304087 13 6 -0.006372339 -0.001698318 0.002467664 14 1 -0.000069218 0.000061162 -0.000053034 15 1 -0.000955263 -0.000135502 0.000354340 16 1 -0.000350013 -0.000238350 0.000122274 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977258 RMS 0.002283124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496721 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.65783 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.752749 0.665129 -0.352250 2 6 0 1.753128 -0.663998 -0.352465 3 1 0 2.114635 1.262640 0.472768 4 1 0 1.404781 1.258248 -1.187535 5 1 0 1.405485 -1.257045 -1.187936 6 1 0 2.115368 -1.261571 0.472353 7 6 0 -0.591922 1.494384 0.606821 8 6 0 -1.253744 0.732838 -0.271274 9 1 0 -0.052262 1.097050 1.456318 10 1 0 -0.559690 2.572019 0.547894 11 1 0 -1.815647 1.189577 -1.090563 12 6 0 -1.253211 -0.733727 -0.271190 13 6 0 -0.590814 -1.494691 0.606977 14 1 0 -1.814800 -1.190969 -1.090414 15 1 0 -0.557801 -2.572309 0.548173 16 1 0 -0.051423 -1.096866 1.456416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329126 0.000000 3 H 1.081034 2.126883 0.000000 4 H 1.081930 2.124550 1.805690 0.000000 5 H 2.124550 1.081930 3.099942 2.515293 0.000000 6 H 2.126884 1.081035 2.524211 3.099943 1.805690 7 C 2.665514 3.328378 2.719766 2.694864 3.844625 8 C 3.008346 3.316477 3.490024 2.860654 3.445490 9 H 2.591436 3.103614 2.385421 3.023064 3.828690 10 H 3.129516 4.078183 2.978613 2.932040 4.640771 11 H 3.681522 4.088604 4.230420 3.222619 4.046125 12 C 3.316499 3.008246 3.985140 3.445660 2.860585 13 C 3.328247 2.665454 3.865274 3.844651 2.695069 14 H 4.088691 3.681355 4.889191 4.046455 3.222438 15 H 4.078040 3.129408 4.674873 4.640859 2.932317 16 H 3.103375 2.591492 3.350618 3.828520 3.023381 6 7 8 9 10 6 H 0.000000 7 C 3.865590 0.000000 8 C 3.985168 1.337539 0.000000 9 H 3.351104 1.082014 2.135600 0.000000 10 H 4.675260 1.079726 2.129633 1.805063 0.000000 11 H 4.889142 2.114597 1.093425 3.099144 2.484575 12 C 3.489814 2.484489 1.466565 2.788962 3.475605 13 C 2.719538 2.989075 2.484489 2.780026 4.067259 14 H 4.230064 3.403991 2.164903 3.850638 4.291787 15 H 2.978189 4.067259 3.475605 3.813725 5.144329 16 H 2.385474 2.780023 2.788961 2.193916 3.813721 11 12 13 14 15 11 H 0.000000 12 C 2.164903 0.000000 13 C 3.403990 1.337540 0.000000 14 H 2.380546 1.093425 2.114597 0.000000 15 H 4.291785 2.129633 1.079726 2.484575 0.000000 16 H 3.850637 2.135600 1.082014 3.099144 1.805064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510074 3.0763640 2.0731046 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6066354028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790407272427E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007034062 -0.000025803 -0.002424253 2 6 0.007034037 0.000030697 -0.002424614 3 1 0.000580776 0.000005147 -0.000202501 4 1 0.000462545 0.000003503 -0.000140942 5 1 0.000462608 -0.000003146 -0.000141036 6 1 0.000580677 -0.000004782 -0.000202520 7 6 -0.005508218 0.001309297 0.002097558 8 6 -0.001370557 0.000090848 0.000299989 9 1 -0.000334629 0.000191767 0.000124532 10 1 -0.000799723 0.000097543 0.000290574 11 1 -0.000064339 -0.000048893 -0.000045155 12 6 -0.001370723 -0.000091801 0.000300145 13 6 -0.005507862 -0.001313122 0.002098145 14 1 -0.000064403 0.000048847 -0.000045148 15 1 -0.000799719 -0.000098095 0.000290644 16 1 -0.000334533 -0.000192007 0.000124584 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034062 RMS 0.001992809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521068 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.91915 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771669 0.665004 -0.358681 2 6 0 1.772047 -0.663860 -0.358897 3 1 0 2.133236 1.262767 0.466228 4 1 0 1.419453 1.258428 -1.191914 5 1 0 1.420158 -1.257214 -1.192318 6 1 0 2.133965 -1.261687 0.465813 7 6 0 -0.606528 1.497633 0.612421 8 6 0 -1.257687 0.733023 -0.270485 9 1 0 -0.063096 1.102729 1.460404 10 1 0 -0.584346 2.575732 0.556808 11 1 0 -1.817835 1.188128 -1.092161 12 6 0 -1.257154 -0.733915 -0.270401 13 6 0 -0.605420 -1.497950 0.612579 14 1 0 -1.816990 -1.189522 -1.092011 15 1 0 -0.582455 -2.576039 0.557088 16 1 0 -0.062255 -1.102552 1.460503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328863 0.000000 3 H 1.080984 2.126777 0.000000 4 H 1.081890 2.124483 1.805254 0.000000 5 H 2.124484 1.081890 3.099929 2.515642 0.000000 6 H 2.126778 1.080985 2.524454 3.099930 1.805253 7 C 2.700395 3.357548 2.753696 2.723498 3.867004 8 C 3.031402 3.337422 3.510232 2.879610 3.461455 9 H 2.620503 3.130246 2.416169 3.042529 3.847896 10 H 3.168565 4.109264 3.019491 2.967916 4.665720 11 H 3.700836 4.105458 4.247953 3.239587 4.058857 12 C 3.337445 3.031303 4.003012 3.461624 2.879544 13 C 3.357419 2.700337 3.891428 3.867030 2.723706 14 H 4.105546 3.700670 4.903683 4.059186 3.239409 15 H 4.109123 3.168460 4.703155 4.665809 2.968195 16 H 3.130009 2.620559 3.376907 3.847726 3.042849 6 7 8 9 10 6 H 0.000000 7 C 3.891740 0.000000 8 C 4.003037 1.337220 0.000000 9 H 3.377388 1.081824 2.135347 0.000000 10 H 4.703538 1.079760 2.129172 1.804973 0.000000 11 H 4.903631 2.113919 1.093635 3.098707 2.483150 12 C 3.510020 2.486463 1.466939 2.791903 3.477169 13 C 2.753469 2.995583 2.486462 2.788629 4.074118 14 H 4.247595 3.404571 2.164233 3.852970 4.291287 15 H 3.019071 4.074119 3.477169 3.823485 5.151771 16 H 2.416219 2.788627 2.791901 2.205281 3.823482 11 12 13 14 15 11 H 0.000000 12 C 2.164232 0.000000 13 C 3.404571 1.337221 0.000000 14 H 2.377650 1.093635 2.113920 0.000000 15 H 4.291286 2.129172 1.079760 2.483150 0.000000 16 H 3.852969 2.135347 1.081824 3.098707 1.804974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363268 3.0230193 2.0476205 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2791863812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= -0.000178 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779880712664E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006175276 -0.000015008 -0.002077481 2 6 0.006175181 0.000019298 -0.002077788 3 1 0.000528570 0.000003182 -0.000179471 4 1 0.000412586 0.000002130 -0.000122539 5 1 0.000412622 -0.000001809 -0.000122616 6 1 0.000528487 -0.000002851 -0.000179491 7 6 -0.004726769 0.000977823 0.001770880 8 6 -0.001355918 0.000066234 0.000288269 9 1 -0.000314768 0.000148152 0.000122420 10 1 -0.000658671 0.000068142 0.000235831 11 1 -0.000060281 -0.000037731 -0.000038072 12 6 -0.001356074 -0.000067184 0.000288415 13 6 -0.004726531 -0.000981094 0.001771354 14 1 -0.000060335 0.000037686 -0.000038063 15 1 -0.000658680 -0.000068595 0.000235889 16 1 -0.000314694 -0.000148374 0.000122462 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175276 RMS 0.001731420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508323 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.18046 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.790808 0.664901 -0.365020 2 6 0 1.791185 -0.663744 -0.365237 3 1 0 2.152688 1.262848 0.459567 4 1 0 1.434477 1.258584 -1.196274 5 1 0 1.435184 -1.257358 -1.196680 6 1 0 2.153414 -1.261755 0.459152 7 6 0 -0.620945 1.500384 0.617873 8 6 0 -1.262167 0.733169 -0.269620 9 1 0 -0.074788 1.107691 1.464922 10 1 0 -0.607623 2.578806 0.565141 11 1 0 -1.820226 1.186866 -1.093737 12 6 0 -1.261635 -0.734064 -0.269535 13 6 0 -0.619836 -1.500711 0.618032 14 1 0 -1.819382 -1.188262 -1.093587 15 1 0 -0.605732 -2.579129 0.565424 16 1 0 -0.073944 -1.107522 1.465023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328645 0.000000 3 H 1.080945 2.126674 0.000000 4 H 1.081856 2.124431 1.804898 0.000000 5 H 2.124431 1.081856 3.099904 2.515941 0.000000 6 H 2.126675 1.080946 2.524603 3.099905 1.804897 7 C 2.735080 3.386491 2.788283 2.752155 3.889140 8 C 3.055228 3.359087 3.531786 2.899421 3.478123 9 H 2.650509 3.157423 2.448767 3.063105 3.867505 10 H 3.206353 4.139325 3.059773 3.002623 4.689694 11 H 3.720623 4.122834 4.266447 3.257107 4.072164 12 C 3.359111 3.055130 4.022046 3.478292 2.899357 13 C 3.386365 2.735024 3.917813 3.889166 2.752364 14 H 4.122923 3.720459 4.919103 4.072493 3.256932 15 H 4.139186 3.206251 4.730843 4.689784 3.002904 16 H 3.157188 2.650565 3.404039 3.867336 3.063426 6 7 8 9 10 6 H 0.000000 7 C 3.918120 0.000000 8 C 4.022067 1.336948 0.000000 9 H 3.404516 1.081659 2.135128 0.000000 10 H 4.731223 1.079793 2.128763 1.804910 0.000000 11 H 4.919047 2.113333 1.093819 3.098316 2.481890 12 C 3.531573 2.488119 1.467233 2.794461 3.478438 13 C 2.788056 3.001094 2.488119 2.796079 4.079878 14 H 4.266089 3.405021 2.163633 3.854994 4.290751 15 H 3.059356 4.079879 3.478437 3.831924 5.157936 16 H 2.448813 2.796077 2.794460 2.215213 3.831921 11 12 13 14 15 11 H 0.000000 12 C 2.163633 0.000000 13 C 3.405020 1.336948 0.000000 14 H 2.375128 1.093819 2.113334 0.000000 15 H 4.290750 2.128763 1.079793 2.481891 0.000000 16 H 3.854993 2.135128 1.081659 3.098316 1.804911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234139 2.9700091 2.0223789 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9554547919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770763053309E-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 0.005398125 -0.000007693 -0.001767357 2 6 0.005397989 0.000011442 -0.001767621 3 1 0.000476883 0.000001778 -0.000157846 4 1 0.000364683 0.000001102 -0.000104688 5 1 0.000364699 -0.000000818 -0.000104752 6 1 0.000476815 -0.000001481 -0.000157867 7 6 -0.004027529 0.000699091 0.001484468 8 6 -0.001328753 0.000048050 0.000270126 9 1 -0.000291135 0.000108912 0.000116366 10 1 -0.000534737 0.000045609 0.000190107 11 1 -0.000057430 -0.000027917 -0.000031306 12 6 -0.001328896 -0.000048986 0.000270258 13 6 -0.004027401 -0.000701871 0.001484852 14 1 -0.000057476 0.000027873 -0.000031295 15 1 -0.000534755 -0.000045975 0.000190156 16 1 -0.000291081 -0.000109116 0.000116400 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398125 RMS 0.001497989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463665 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.44177 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.810168 0.664816 -0.371250 2 6 0 1.810545 -0.663646 -0.371468 3 1 0 2.172954 1.262890 0.452811 4 1 0 1.449789 1.258720 -1.200561 5 1 0 1.450496 -1.257482 -1.200970 6 1 0 2.173676 -1.261784 0.452394 7 6 0 -0.635136 1.502612 0.623164 8 6 0 -1.267226 0.733283 -0.268688 9 1 0 -0.087227 1.111817 1.469781 10 1 0 -0.629400 2.581252 0.572929 11 1 0 -1.822899 1.185816 -1.095260 12 6 0 -1.266694 -0.734181 -0.268603 13 6 0 -0.634026 -1.502949 0.623325 14 1 0 -1.822058 -1.187213 -1.095109 15 1 0 -0.627510 -2.581590 0.573214 16 1 0 -0.086381 -1.111657 1.469883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328462 0.000000 3 H 1.080917 2.126573 0.000000 4 H 1.081828 2.124389 1.804612 0.000000 5 H 2.124389 1.081828 3.099872 2.516201 0.000000 6 H 2.126574 1.080917 2.524674 3.099873 1.804611 7 C 2.769525 3.415160 2.823447 2.780714 3.910939 8 C 3.079863 3.381515 3.554698 2.920041 3.495469 9 H 2.681289 3.184965 2.483036 3.084595 3.887297 10 H 3.242791 4.168283 3.099306 3.036015 4.712597 11 H 3.740964 4.140809 4.285943 3.275193 4.086073 12 C 3.381540 3.079766 4.042265 3.495637 2.919979 13 C 3.415036 2.769471 3.944372 3.910966 2.780924 14 H 4.140900 3.740800 4.935502 4.086403 3.275020 15 H 4.168146 3.242692 4.757849 4.712688 3.036298 16 H 3.184733 2.681345 3.431836 3.887129 3.084917 6 7 8 9 10 6 H 0.000000 7 C 3.944676 0.000000 8 C 4.042284 1.336715 0.000000 9 H 3.432308 1.081519 2.134938 0.000000 10 H 4.758224 1.079825 2.128411 1.804865 0.000000 11 H 4.935443 2.112847 1.093974 3.097978 2.480833 12 C 3.554483 2.489450 1.467464 2.796575 3.479428 13 C 2.823220 3.005561 2.489450 2.802227 4.084515 14 H 4.285583 3.405350 2.163126 3.856662 4.290235 15 H 3.098892 4.084515 3.479428 3.838879 5.162843 16 H 2.483079 2.802225 2.796573 2.223474 3.838877 11 12 13 14 15 11 H 0.000000 12 C 2.163126 0.000000 13 C 3.405350 1.336715 0.000000 14 H 2.373030 1.093974 2.112847 0.000000 15 H 4.290234 2.128411 1.079825 2.480833 0.000000 16 H 3.856661 2.134938 1.081520 3.097978 1.804866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123129 2.9173954 1.9973999 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6360201580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762898540268E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004699334 -0.000002795 -0.001492397 2 6 0.004699178 0.000006060 -0.001492627 3 1 0.000427038 0.000000787 -0.000137977 4 1 0.000319630 0.000000315 -0.000087819 5 1 0.000319633 -0.000000065 -0.000087871 6 1 0.000426981 -0.000000522 -0.000137999 7 6 -0.003408642 0.000472270 0.001235277 8 6 -0.001287717 0.000034509 0.000247636 9 1 -0.000264510 0.000075307 0.000107016 10 1 -0.000429050 0.000028793 0.000152822 11 1 -0.000055919 -0.000019617 -0.000024658 12 6 -0.001287845 -0.000035421 0.000247757 13 6 -0.003408608 -0.000474617 0.001235585 14 1 -0.000055957 0.000019574 -0.000024647 15 1 -0.000429072 -0.000029085 0.000152861 16 1 -0.000264474 -0.000075491 0.000107042 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699334 RMS 0.001291180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400545 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.70308 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829742 0.664746 -0.377347 2 6 0 1.830118 -0.663562 -0.377566 3 1 0 2.193999 1.262901 0.445980 4 1 0 1.465312 1.258839 -1.204720 5 1 0 1.466019 -1.257589 -1.205132 6 1 0 2.194718 -1.261782 0.445562 7 6 0 -0.649066 1.504312 0.628275 8 6 0 -1.272888 0.733371 -0.267699 9 1 0 -0.100258 1.115032 1.474860 10 1 0 -0.649641 2.583095 0.580222 11 1 0 -1.825961 1.184992 -1.096676 12 6 0 -1.272358 -0.734273 -0.267614 13 6 0 -0.647956 -1.504658 0.628437 14 1 0 -1.825122 -1.186392 -1.096525 15 1 0 -0.647752 -2.583447 0.580509 16 1 0 -0.099410 -1.114881 1.474963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328308 0.000000 3 H 1.080898 2.126475 0.000000 4 H 1.081805 2.124357 1.804387 0.000000 5 H 2.124357 1.081804 3.099837 2.516428 0.000000 6 H 2.126476 1.080898 2.524684 3.099838 1.804386 7 C 2.803682 3.443508 2.859113 2.809043 3.932310 8 C 3.105326 3.404723 3.578973 2.941406 3.513448 9 H 2.712624 3.212667 2.518744 3.106741 3.907033 10 H 3.277856 4.196110 3.138028 3.068012 4.734380 11 H 3.761948 4.159469 4.306499 3.293874 4.100621 12 C 3.404749 3.105229 4.063686 3.513617 2.941345 13 C 3.443386 2.803630 3.971068 3.932339 2.809255 14 H 4.159562 3.761786 4.952947 4.100952 3.293702 15 H 4.195977 3.277759 4.784144 4.734474 3.068296 16 H 3.212438 2.712680 3.460113 3.906867 3.107064 6 7 8 9 10 6 H 0.000000 7 C 3.971369 0.000000 8 C 4.063702 1.336517 0.000000 9 H 3.460580 1.081404 2.134769 0.000000 10 H 4.784516 1.079852 2.128118 1.804829 0.000000 11 H 4.952884 2.112464 1.094099 3.097700 2.480001 12 C 3.578757 2.490457 1.467644 2.798207 3.480162 13 C 2.858886 3.008971 2.490457 2.806988 4.088038 14 H 4.306138 3.405574 2.162730 3.857943 4.289786 15 H 3.137617 4.088038 3.480162 3.844263 5.166542 16 H 2.518784 2.806987 2.798206 2.229913 3.844261 11 12 13 14 15 11 H 0.000000 12 C 2.162730 0.000000 13 C 3.405573 1.336517 0.000000 14 H 2.371383 1.094099 2.112465 0.000000 15 H 4.289785 2.128118 1.079852 2.480001 0.000000 16 H 3.857942 2.134769 1.081404 3.097700 1.804830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030305 2.8652635 1.9727000 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3214059081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= 0.000011 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756138670766E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004075124 0.000000471 -0.001250799 2 6 0.004074967 0.000002364 -0.001251003 3 1 0.000380044 0.000000077 -0.000120105 4 1 0.000277866 -0.000000318 -0.000072164 5 1 0.000277859 0.000000536 -0.000072207 6 1 0.000379998 0.000000158 -0.000120125 7 6 -0.002867057 0.000295468 0.001019780 8 6 -0.001232912 0.000024369 0.000223291 9 1 -0.000235900 0.000048097 0.000095228 10 1 -0.000341375 0.000016604 0.000122861 11 1 -0.000055589 -0.000012920 -0.000018167 12 6 -0.001233032 -0.000025245 0.000223400 13 6 -0.002867092 -0.000297441 0.001020026 14 1 -0.000055622 0.000012877 -0.000018155 15 1 -0.000341400 -0.000016836 0.000122894 16 1 -0.000235879 -0.000048261 0.000095247 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075124 RMS 0.001109307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334705 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.96439 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849515 0.664688 -0.383289 2 6 0 1.849891 -0.663490 -0.383508 3 1 0 2.215803 1.262890 0.439088 4 1 0 1.480959 1.258944 -1.208690 5 1 0 1.481667 -1.257682 -1.209104 6 1 0 2.216520 -1.261757 0.438669 7 6 0 -0.662702 1.505503 0.633183 8 6 0 -1.279168 0.733438 -0.266658 9 1 0 -0.113682 1.117326 1.480017 10 1 0 -0.668385 2.584378 0.587073 11 1 0 -1.829533 1.184394 -1.097920 12 6 0 -1.278638 -0.734345 -0.266571 13 6 0 -0.661593 -1.505858 0.633346 14 1 0 -1.828695 -1.185797 -1.097768 15 1 0 -0.666496 -2.584743 0.587362 16 1 0 -0.112833 -1.117184 1.480121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328179 0.000000 3 H 1.080886 2.126381 0.000000 4 H 1.081786 2.124333 1.804213 0.000000 5 H 2.124333 1.081786 3.099802 2.516626 0.000000 6 H 2.126382 1.080887 2.524647 3.099803 1.804212 7 C 2.837502 3.471500 2.895225 2.837000 3.953167 8 C 3.131611 3.428713 3.604611 2.963425 3.531992 9 H 2.744254 3.240316 2.555625 3.129230 3.926470 10 H 3.311591 4.222842 3.175968 3.098584 4.755039 11 H 3.783674 4.178901 4.328198 3.313183 4.115840 12 C 3.428740 3.131515 4.086321 3.532162 2.963365 13 C 3.471381 2.837451 3.997889 3.953196 2.837213 14 H 4.178996 3.783512 4.971515 4.116172 3.313013 15 H 4.222710 3.311496 4.809773 4.755135 3.098869 16 H 3.240089 2.744310 3.488703 3.926305 3.129553 6 7 8 9 10 6 H 0.000000 7 C 3.998185 0.000000 8 C 4.086334 1.336348 0.000000 9 H 3.489166 1.081311 2.134620 0.000000 10 H 4.810141 1.079876 2.127885 1.804796 0.000000 11 H 4.971449 2.112184 1.094194 3.097483 2.479399 12 C 3.604394 2.491155 1.467783 2.799353 3.480667 13 C 2.894999 3.011361 2.491155 2.810366 4.090504 14 H 4.327837 3.405705 2.162449 3.858837 4.289432 15 H 3.175560 4.090504 3.480667 3.848084 5.169122 16 H 2.555662 2.810365 2.799353 2.234511 3.848083 11 12 13 14 15 11 H 0.000000 12 C 2.162449 0.000000 13 C 3.405704 1.336348 0.000000 14 H 2.370191 1.094194 2.112184 0.000000 15 H 4.289432 2.127885 1.079876 2.479399 0.000000 16 H 3.858836 2.134619 1.081311 3.097483 1.804796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955206 2.8137148 1.9482861 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0119951638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750345176671E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.36D-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 0.003521196 0.000002684 -0.001040423 2 6 0.003521042 -0.000000231 -0.001040602 3 1 0.000336617 -0.000000464 -0.000104378 4 1 0.000239558 -0.000000867 -0.000057791 5 1 0.000239546 0.000001057 -0.000057827 6 1 0.000336579 0.000000672 -0.000104398 7 6 -0.002398331 0.000165231 0.000834193 8 6 -0.001165919 0.000016757 0.000199529 9 1 -0.000206461 0.000027481 0.000082012 10 1 -0.000270362 0.000008115 0.000098821 11 1 -0.000056077 -0.000007817 -0.000012019 12 6 -0.001166025 -0.000017589 0.000199624 13 6 -0.002398422 -0.000166880 0.000834393 14 1 -0.000056103 0.000007773 -0.000012007 15 1 -0.000270388 -0.000008298 0.000098848 16 1 -0.000206451 -0.000027623 0.000082026 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521196 RMS 0.000950388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279637 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.22570 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869471 0.664640 -0.389047 2 6 0 1.869845 -0.663428 -0.389268 3 1 0 2.238370 1.262862 0.432141 4 1 0 1.496624 1.259037 -1.212400 5 1 0 1.497331 -1.257762 -1.212816 6 1 0 2.239083 -1.261716 0.431720 7 6 0 -0.676019 1.506232 0.637855 8 6 0 -1.286063 0.733489 -0.265561 9 1 0 -0.127276 1.118758 1.485099 10 1 0 -0.685738 2.585171 0.593517 11 1 0 -1.833746 1.184008 -1.098916 12 6 0 -1.285533 -0.734401 -0.265474 13 6 0 -0.674911 -1.506597 0.638019 14 1 0 -1.832910 -1.185413 -1.098763 15 1 0 -0.683851 -2.585548 0.593808 16 1 0 -0.126427 -1.118626 1.485203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328068 0.000000 3 H 1.080882 2.126292 0.000000 4 H 1.081772 2.124314 1.804082 0.000000 5 H 2.124314 1.081772 3.099769 2.516799 0.000000 6 H 2.126292 1.080883 2.524578 3.099769 1.804082 7 C 2.870945 3.499119 2.931759 2.864425 3.973424 8 C 3.158699 3.453467 3.631618 2.985976 3.551007 9 H 2.775904 3.267710 2.593408 3.151702 3.945369 10 H 3.344094 4.248561 3.213246 3.127726 4.774596 11 H 3.806240 4.199191 4.351147 3.333148 4.131741 12 C 3.453496 3.158604 4.110185 3.551178 2.985916 13 C 3.499002 2.870895 4.024859 3.973455 2.864637 14 H 4.199287 3.806080 4.991296 4.132076 3.332978 15 H 4.248433 3.344002 4.834850 4.774693 3.128013 16 H 3.267485 2.775960 3.517483 3.945205 3.152024 6 7 8 9 10 6 H 0.000000 7 C 4.025152 0.000000 8 C 4.110194 1.336206 0.000000 9 H 3.517942 1.081238 2.134485 0.000000 10 H 4.835214 1.079894 2.127706 1.804762 0.000000 11 H 4.991227 2.111997 1.094260 3.097326 2.479014 12 C 3.631400 2.491575 1.467890 2.800047 3.480974 13 C 2.931534 3.012829 2.491575 2.812461 4.092024 14 H 4.350785 3.405759 2.162280 3.859370 4.289187 15 H 3.212842 4.092025 3.480974 3.850462 5.170720 16 H 2.593442 2.812460 2.800047 2.237385 3.850461 11 12 13 14 15 11 H 0.000000 12 C 2.162280 0.000000 13 C 3.405759 1.336206 0.000000 14 H 2.369421 1.094259 2.111997 0.000000 15 H 4.289187 2.127706 1.079894 2.479014 0.000000 16 H 3.859369 2.134485 1.081239 3.097326 1.804762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896774 2.7628572 1.9241501 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7079618895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745391997694E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003032704 0.000004270 -0.000858797 2 6 0.003032561 -0.000002153 -0.000858956 3 1 0.000297190 -0.000000939 -0.000090876 4 1 0.000204707 -0.000001399 -0.000044636 5 1 0.000204691 0.000001562 -0.000044665 6 1 0.000297158 0.000001122 -0.000090894 7 6 -0.001996700 0.000076280 0.000674818 8 6 -0.001089481 0.000011052 0.000178223 9 1 -0.000177351 0.000013092 0.000068385 10 1 -0.000213912 0.000002567 0.000079285 11 1 -0.000056932 -0.000004191 -0.000006443 12 6 -0.001089578 -0.000011832 0.000178308 13 6 -0.001996819 -0.000077654 0.000674977 14 1 -0.000056953 0.000004146 -0.000006433 15 1 -0.000213937 -0.000002711 0.000079308 16 1 -0.000177349 -0.000013214 0.000068396 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032704 RMS 0.000812253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247923 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.48701 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.889589 0.664600 -0.394598 2 6 0 1.889963 -0.663374 -0.394820 3 1 0 2.261734 1.262823 0.425126 4 1 0 1.512175 1.259119 -1.215766 5 1 0 1.512881 -1.257831 -1.216185 6 1 0 2.262445 -1.261662 0.424704 7 6 0 -0.688997 1.506576 0.642255 8 6 0 -1.293562 0.733527 -0.264398 9 1 0 -0.140810 1.119456 1.489951 10 1 0 -0.701848 2.585562 0.599558 11 1 0 -1.838731 1.183801 -1.099586 12 6 0 -1.293034 -0.734445 -0.264310 13 6 0 -0.687889 -1.506949 0.642420 14 1 0 -1.837896 -1.185211 -1.099432 15 1 0 -0.699963 -2.585950 0.599850 16 1 0 -0.139961 -1.119334 1.490056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327974 0.000000 3 H 1.080884 2.126208 0.000000 4 H 1.081763 2.124301 1.803989 0.000000 5 H 2.124301 1.081763 3.099738 2.516950 0.000000 6 H 2.126209 1.080884 2.524485 3.099739 1.803989 7 C 2.903979 3.526363 2.968732 2.891131 3.992995 8 C 3.186559 3.478962 3.660017 3.008906 3.570368 9 H 2.807301 3.294675 2.631848 3.173763 3.963503 10 H 3.375498 4.273389 3.250059 3.155432 4.793080 11 H 3.829745 4.220415 4.375477 3.353765 4.148308 12 C 3.478993 3.186464 4.135308 3.570541 3.008846 13 C 3.526248 2.903930 4.052053 3.993028 2.891342 14 H 4.220514 3.829586 5.012396 4.148646 3.353597 15 H 4.273264 3.375409 4.859550 4.793180 3.155719 16 H 3.294452 2.807356 3.546391 3.963340 3.174084 6 7 8 9 10 6 H 0.000000 7 C 4.052342 0.000000 8 C 4.135315 1.336085 0.000000 9 H 3.546845 1.081183 2.134366 0.000000 10 H 4.859911 1.079907 2.127575 1.804724 0.000000 11 H 5.012324 2.111891 1.094301 3.097221 2.478815 12 C 3.659799 2.491766 1.467973 2.800358 3.481122 13 C 2.968507 3.013525 2.491765 2.813470 4.092759 14 H 4.375115 3.405754 2.162207 3.859598 4.289044 15 H 3.249658 4.092760 3.481122 3.851619 5.171512 16 H 2.631879 2.813469 2.800357 2.238790 3.851618 11 12 13 14 15 11 H 0.000000 12 C 2.162207 0.000000 13 C 3.405754 1.336085 0.000000 14 H 2.369012 1.094300 2.111891 0.000000 15 H 4.289043 2.127575 1.079907 2.478815 0.000000 16 H 3.859598 2.134366 1.081184 3.097221 1.804725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853394 2.7127963 1.9002688 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4092525942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741166112702E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002604408 0.000005563 -0.000703205 2 6 0.002604275 -0.000003740 -0.000703344 3 1 0.000261910 -0.000001443 -0.000079634 4 1 0.000173193 -0.000001989 -0.000032521 5 1 0.000173175 0.000002128 -0.000032546 6 1 0.000261884 0.000001605 -0.000079650 7 6 -0.001655375 0.000021634 0.000538343 8 6 -0.001007031 0.000006753 0.000160318 9 1 -0.000149567 0.000004080 0.000055206 10 1 -0.000169579 -0.000000675 0.000063081 11 1 -0.000057738 -0.000001829 -0.000001617 12 6 -0.001007119 -0.000007476 0.000160393 13 6 -0.001655506 -0.000022775 0.000538471 14 1 -0.000057756 0.000001785 -0.000001608 15 1 -0.000169604 0.000000561 0.000063100 16 1 -0.000149569 -0.000004183 0.000055213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604408 RMS 0.000692686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261744 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.74832 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.909853 0.664567 -0.399912 2 6 0 1.910226 -0.663327 -0.400135 3 1 0 2.285970 1.262778 0.418014 4 1 0 1.527447 1.259190 -1.218686 5 1 0 1.528152 -1.257889 -1.219107 6 1 0 2.286679 -1.261602 0.417590 7 6 0 -0.701618 1.506630 0.646339 8 6 0 -1.301652 0.733556 -0.263148 9 1 0 -0.154060 1.119598 1.494429 10 1 0 -0.716880 2.585653 0.605160 11 1 0 -1.844612 1.183732 -1.099855 12 6 0 -1.301124 -0.734479 -0.263060 13 6 0 -0.700512 -1.507012 0.646504 14 1 0 -1.843779 -1.185146 -1.099701 15 1 0 -0.714998 -2.586051 0.605455 16 1 0 -0.153212 -1.119484 1.494535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327893 0.000000 3 H 1.080890 2.126130 0.000000 4 H 1.081758 2.124291 1.803928 0.000000 5 H 2.124291 1.081758 3.099712 2.517079 0.000000 6 H 2.126131 1.080891 2.524380 3.099713 1.803928 7 C 2.936578 3.553244 3.006207 2.916895 4.011773 8 C 3.215156 3.505168 3.689864 3.032020 3.589916 9 H 2.838189 3.321064 2.670752 3.194987 3.980648 10 H 3.405947 4.297461 3.286660 3.181655 4.810503 11 H 3.854278 4.242645 4.401350 3.374996 4.165485 12 C 3.505201 3.215061 4.161748 3.590091 3.031960 13 C 3.553132 2.936530 4.079586 4.011808 2.917106 14 H 4.242746 3.854120 5.034940 4.165826 3.374829 15 H 4.297339 3.405859 4.884100 4.810606 3.181943 16 H 3.320844 2.838243 3.575427 3.980486 3.195307 6 7 8 9 10 6 H 0.000000 7 C 4.079871 0.000000 8 C 4.161752 1.335983 0.000000 9 H 3.575877 1.081143 2.134261 0.000000 10 H 4.884457 1.079917 2.127482 1.804684 0.000000 11 H 5.034864 2.111845 1.094323 3.097158 2.478758 12 C 3.689644 2.491783 1.468036 2.800380 3.481154 13 C 3.005983 3.013642 2.491783 2.813657 4.092907 14 H 4.400989 3.405707 2.162207 3.859599 4.288983 15 H 3.286262 4.092907 3.481153 3.851852 5.171705 16 H 2.670781 2.813656 2.800379 2.239083 3.851851 11 12 13 14 15 11 H 0.000000 12 C 2.162207 0.000000 13 C 3.405707 1.335983 0.000000 14 H 2.368878 1.094322 2.111845 0.000000 15 H 4.288983 2.127482 1.079917 2.478758 0.000000 16 H 3.859598 2.134261 1.081143 3.097158 1.804684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823100 2.6636298 1.8766083 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1156466859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737567316712E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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 0.002230786 0.000006836 -0.000570791 2 6 0.002230667 -0.000005270 -0.000570914 3 1 0.000230712 -0.000002089 -0.000070694 4 1 0.000144879 -0.000002726 -0.000021180 5 1 0.000144862 0.000002843 -0.000021201 6 1 0.000230691 0.000002233 -0.000070708 7 6 -0.001367050 -0.000006828 0.000421999 8 6 -0.000922136 0.000003507 0.000145793 9 1 -0.000123852 -0.000000731 0.000043070 10 1 -0.000134940 -0.000002194 0.000049407 11 1 -0.000058195 -0.000000462 0.000002374 12 6 -0.000922217 -0.000004169 0.000145858 13 6 -0.001367179 0.000005884 0.000422105 14 1 -0.000058211 0.000000418 0.000002383 15 1 -0.000134961 0.000002104 0.000049423 16 1 -0.000123856 0.000000646 0.000043076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230786 RMS 0.000589556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394605 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.00963 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930243 0.664539 -0.404960 2 6 0 1.930615 -0.663285 -0.405184 3 1 0 2.311204 1.262730 0.410750 4 1 0 1.542232 1.259250 -1.221030 5 1 0 1.542934 -1.257937 -1.221453 6 1 0 2.311909 -1.261538 0.410325 7 6 0 -0.713867 1.506497 0.650055 8 6 0 -1.310317 0.733577 -0.261789 9 1 0 -0.166814 1.119380 1.498395 10 1 0 -0.730989 2.585552 0.610263 11 1 0 -1.851508 1.183753 -1.099653 12 6 0 -1.309790 -0.734507 -0.261700 13 6 0 -0.712762 -1.506887 0.650222 14 1 0 -1.850677 -1.185172 -1.099498 15 1 0 -0.729108 -2.585960 0.610560 16 1 0 -0.165966 -1.119275 1.498501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327824 0.000000 3 H 1.080901 2.126060 0.000000 4 H 1.081759 2.124284 1.803895 0.000000 5 H 2.124284 1.081759 3.099692 2.517187 0.000000 6 H 2.126060 1.080902 2.524269 3.099692 1.803895 7 C 2.968715 3.579772 3.044297 2.941440 4.029614 8 C 3.244457 3.532057 3.721253 3.055079 3.609450 9 H 2.868325 3.346747 2.709998 3.214913 3.996554 10 H 3.435568 4.320904 3.323341 3.206282 4.826833 11 H 3.879926 4.265945 4.428964 3.396748 4.183171 12 C 3.532092 3.244362 4.189599 3.609627 3.055019 13 C 3.579662 2.968668 4.107615 4.029652 2.941651 14 H 4.266048 3.879768 5.059083 4.183514 3.396581 15 H 4.320784 3.435483 4.908751 4.826939 3.206570 16 H 3.346529 2.868379 3.604653 3.996394 3.215232 6 7 8 9 10 6 H 0.000000 7 C 4.107896 0.000000 8 C 4.189600 1.335896 0.000000 9 H 3.605099 1.081113 2.134172 0.000000 10 H 4.909105 1.079925 2.127418 1.804642 0.000000 11 H 5.059004 2.111841 1.094332 3.097126 2.478794 12 C 3.721033 2.491690 1.468084 2.800219 3.481109 13 C 3.044073 3.013384 2.491690 2.813314 4.092675 14 H 4.428602 3.405635 2.162254 3.859456 4.288979 15 H 3.322947 4.092675 3.481109 3.851489 5.171512 16 H 2.710024 2.813314 2.800219 2.238656 3.851489 11 12 13 14 15 11 H 0.000000 12 C 2.162254 0.000000 13 C 3.405635 1.335896 0.000000 14 H 2.368925 1.094332 2.111841 0.000000 15 H 4.288979 2.127418 1.079925 2.478794 0.000000 16 H 3.859456 2.134172 1.081113 3.097126 1.804642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803893 2.6154464 1.8531346 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8268922827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734507243582E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001906333 0.000008369 -0.000458711 2 6 0.001906229 -0.000007027 -0.000458819 3 1 0.000203334 -0.000003023 -0.000064155 4 1 0.000119647 -0.000003742 -0.000010237 5 1 0.000119629 0.000003839 -0.000010253 6 1 0.000203315 0.000003150 -0.000064168 7 6 -0.001124466 -0.000017465 0.000323526 8 6 -0.000838037 0.000001067 0.000133908 9 1 -0.000100664 -0.000002637 0.000032281 10 1 -0.000107819 -0.000002550 0.000037819 11 1 -0.000058142 0.000000203 0.000005552 12 6 -0.000838110 -0.000001669 0.000133965 13 6 -0.001124585 0.000016685 0.000323613 14 1 -0.000058157 -0.000000246 0.000005561 15 1 -0.000107839 0.000002477 0.000037833 16 1 -0.000100667 0.000002568 0.000032284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906333 RMS 0.000500909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002830668 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.27094 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950737 0.664516 -0.409709 2 6 0 1.951107 -0.663247 -0.409934 3 1 0 2.337611 1.262683 0.403252 4 1 0 1.556262 1.259299 -1.222631 5 1 0 1.556962 -1.257974 -1.223057 6 1 0 2.338314 -1.261474 0.402824 7 6 0 -0.725720 1.506270 0.653354 8 6 0 -1.319548 0.733593 -0.260296 9 1 0 -0.178867 1.118986 1.501719 10 1 0 -0.744299 2.585353 0.614795 11 1 0 -1.859530 1.183820 -1.098915 12 6 0 -1.319021 -0.734529 -0.260207 13 6 0 -0.724616 -1.506669 0.653522 14 1 0 -1.858701 -1.185245 -1.098758 15 1 0 -0.742421 -2.585770 0.615093 16 1 0 -0.178020 -1.118890 1.501826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327764 0.000000 3 H 1.080917 2.125997 0.000000 4 H 1.081767 2.124279 1.803889 0.000000 5 H 2.124279 1.081766 3.099678 2.517273 0.000000 6 H 2.125998 1.080917 2.524157 3.099679 1.803888 7 C 3.000346 3.605939 3.083162 2.964415 4.046308 8 C 3.274425 3.559598 3.754337 3.077781 3.628713 9 H 2.897467 3.371582 2.749535 3.233024 4.010916 10 H 3.464454 4.343810 3.360413 3.229107 4.841969 11 H 3.906765 4.290374 4.458556 3.418864 4.201213 12 C 3.559635 3.274331 4.219004 3.628893 3.077720 13 C 3.605832 3.000299 4.136325 4.046348 2.964624 14 H 4.290480 3.906609 5.085019 4.201560 3.418698 15 H 4.343694 3.464371 4.933768 4.842078 3.229396 16 H 3.371366 2.897519 3.634165 4.010758 3.233341 6 7 8 9 10 6 H 0.000000 7 C 4.136603 0.000000 8 C 4.219002 1.335821 0.000000 9 H 3.634607 1.081093 2.134099 0.000000 10 H 4.934117 1.079931 2.127372 1.804599 0.000000 11 H 5.084937 2.111858 1.094334 3.097116 2.478878 12 C 3.754116 2.491542 1.468122 2.799974 3.481027 13 C 3.082939 3.012940 2.491542 2.812712 4.092253 14 H 4.458194 3.405554 2.162324 3.859250 4.289005 15 H 3.360022 4.092253 3.481027 3.850833 5.171123 16 H 2.749558 2.812712 2.799974 2.237876 3.850832 11 12 13 14 15 11 H 0.000000 12 C 2.162324 0.000000 13 C 3.405554 1.335821 0.000000 14 H 2.369066 1.094334 2.111858 0.000000 15 H 4.289005 2.127372 1.079931 2.478878 0.000000 16 H 3.859249 2.134099 1.081093 3.097116 1.804600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794129 2.5683309 1.8298264 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5428898127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731908034204E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-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 0.001625768 0.000010509 -0.000364248 2 6 0.001625677 -0.000009359 -0.000364344 3 1 0.000179343 -0.000004455 -0.000060253 4 1 0.000097442 -0.000005233 0.000000836 5 1 0.000097425 0.000005311 0.000000822 6 1 0.000179327 0.000004568 -0.000060262 7 6 -0.000920877 -0.000017829 0.000240949 8 6 -0.000757343 -0.000000706 0.000123679 9 1 -0.000080212 -0.000002835 0.000022887 10 1 -0.000086428 -0.000002247 0.000028105 11 1 -0.000057527 0.000000429 0.000008031 12 6 -0.000757414 0.000000162 0.000123732 13 6 -0.000920980 0.000017187 0.000241022 14 1 -0.000057541 -0.000000471 0.000008039 15 1 -0.000086445 0.000002189 0.000028118 16 1 -0.000080215 0.000002779 0.000022888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625768 RMS 0.000425007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003983185 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.53224 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.971301 0.664498 -0.414117 2 6 0 1.971670 -0.663214 -0.414343 3 1 0 2.365431 1.262639 0.395397 4 1 0 1.569197 1.259337 -1.223272 5 1 0 1.569896 -1.258001 -1.223701 6 1 0 2.366131 -1.261412 0.394968 7 6 0 -0.737142 1.506022 0.656180 8 6 0 -1.329338 0.733604 -0.258654 9 1 0 -0.190021 1.118556 1.504271 10 1 0 -0.756893 2.585128 0.618688 11 1 0 -1.868788 1.183901 -1.097578 12 6 0 -1.328812 -0.734547 -0.258564 13 6 0 -0.736040 -1.506429 0.656348 14 1 0 -1.867961 -1.185332 -1.097420 15 1 0 -0.755018 -2.585553 0.618988 16 1 0 -0.189173 -1.118468 1.504378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327712 0.000000 3 H 1.080937 2.125944 0.000000 4 H 1.081782 2.124277 1.803910 0.000000 5 H 2.124277 1.081782 3.099674 2.517337 0.000000 6 H 2.125944 1.080937 2.524051 3.099674 1.803909 7 C 3.031396 3.631703 3.123012 2.985363 4.061551 8 C 3.305020 3.587756 3.789324 3.099740 3.647377 9 H 2.925354 3.395393 2.789389 3.248717 4.023327 10 H 3.492642 4.366227 3.398197 3.249806 4.855716 11 H 3.934867 4.315989 4.490410 3.441109 4.219400 12 C 3.587794 3.304926 4.250158 3.647560 3.099678 13 C 3.631599 3.031350 4.165928 4.061595 2.985572 14 H 4.316098 3.934713 5.112991 4.219752 3.440943 15 H 4.366114 3.492562 4.959412 4.855829 3.250096 16 H 3.395179 2.925404 3.664084 4.023170 3.249032 6 7 8 9 10 6 H 0.000000 7 C 4.166201 0.000000 8 C 4.250153 1.335757 0.000000 9 H 3.664521 1.081079 2.134043 0.000000 10 H 4.959758 1.079937 2.127337 1.804559 0.000000 11 H 5.112904 2.111883 1.094334 3.097120 2.478975 12 C 3.789103 2.491381 1.468150 2.799719 3.480934 13 C 3.122790 3.012452 2.491381 2.812056 4.091784 14 H 4.490050 3.405474 2.162396 3.859039 4.289040 15 H 3.397809 4.091784 3.480934 3.850114 5.170681 16 H 2.789409 2.812056 2.799719 2.237024 3.850113 11 12 13 14 15 11 H 0.000000 12 C 2.162396 0.000000 13 C 3.405474 1.335757 0.000000 14 H 2.369233 1.094334 2.111883 0.000000 15 H 4.289040 2.127337 1.079937 2.478975 0.000000 16 H 3.859039 2.134043 1.081079 3.097120 1.804559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792838 2.5223724 1.8066869 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2638752390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729700969919E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001384189 0.000013751 -0.000284891 2 6 0.001384112 -0.000012769 -0.000284977 3 1 0.000158131 -0.000006711 -0.000059456 4 1 0.000078357 -0.000007510 0.000012794 5 1 0.000078340 0.000007572 0.000012785 6 1 0.000158116 0.000006814 -0.000059465 7 6 -0.000750358 -0.000013796 0.000172346 8 6 -0.000681894 -0.000001841 0.000114312 9 1 -0.000062536 -0.000002247 0.000014754 10 1 -0.000069375 -0.000001696 0.000020135 11 1 -0.000056369 0.000000414 0.000009994 12 6 -0.000681961 0.000001352 0.000114359 13 6 -0.000750444 0.000013270 0.000172407 14 1 -0.000056382 -0.000000455 0.000010003 15 1 -0.000069391 0.000001649 0.000020146 16 1 -0.000062537 0.000002203 0.000014754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384189 RMS 0.000360319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006571981 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.79353 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991885 0.664483 -0.418134 2 6 0 1.992252 -0.663184 -0.418362 3 1 0 2.394960 1.262600 0.387017 4 1 0 1.580606 1.259361 -1.222671 5 1 0 1.581303 -1.258015 -1.223102 6 1 0 2.395658 -1.261355 0.386585 7 6 0 -0.748080 1.505796 0.658477 8 6 0 -1.339685 0.733611 -0.256856 9 1 0 -0.200070 1.118175 1.505914 10 1 0 -0.768806 2.584921 0.621893 11 1 0 -1.879390 1.183973 -1.095582 12 6 0 -1.339161 -0.734561 -0.256765 13 6 0 -0.746979 -1.506210 0.658646 14 1 0 -1.878566 -1.185412 -1.095422 15 1 0 -0.766934 -2.585354 0.622195 16 1 0 -0.199223 -1.118093 1.506021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327667 0.000000 3 H 1.080964 2.125901 0.000000 4 H 1.081808 2.124276 1.803962 0.000000 5 H 2.124276 1.081808 3.099681 2.517377 0.000000 6 H 2.125901 1.080964 2.523955 3.099681 1.803962 7 C 3.061749 3.656977 3.164101 3.003702 4.074925 8 C 3.336188 3.616480 3.826484 3.120467 3.665021 9 H 2.951688 3.417946 2.829660 3.261276 4.033249 10 H 3.520107 4.388139 3.437022 3.267914 4.867769 11 H 3.964287 4.342837 4.524860 3.463151 4.237448 12 C 3.616521 3.336094 4.283313 3.665207 3.120404 13 C 3.656875 3.061703 4.196650 4.074972 3.003910 14 H 4.342950 3.964135 5.143288 4.237804 3.462985 15 H 4.388030 3.520029 4.985944 4.867886 3.268205 16 H 3.417733 2.951737 3.694544 4.033093 3.261588 6 7 8 9 10 6 H 0.000000 7 C 4.196920 0.000000 8 C 4.283304 1.335702 0.000000 9 H 3.694978 1.081071 2.134003 0.000000 10 H 4.986285 1.079944 2.127310 1.804522 0.000000 11 H 5.143198 2.111908 1.094335 3.097132 2.479066 12 C 3.826262 2.491234 1.468172 2.799499 3.480848 13 C 3.163880 3.012006 2.491234 2.811471 4.091354 14 H 4.524500 3.405402 2.162461 3.858861 4.289073 15 H 3.436637 4.091354 3.480848 3.849470 5.170275 16 H 2.829676 2.811471 2.799499 2.236268 3.849470 11 12 13 14 15 11 H 0.000000 12 C 2.162461 0.000000 13 C 3.405402 1.335702 0.000000 14 H 2.369385 1.094335 2.111908 0.000000 15 H 4.289073 2.127310 1.079944 2.479066 0.000000 16 H 3.858861 2.134003 1.081071 3.097132 1.804522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799896 2.4776780 1.7837516 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9905643468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727825200491E-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=1.56D-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=1.86D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177174 0.000018862 -0.000218375 2 6 0.001177111 -0.000018022 -0.000218453 3 1 0.000138855 -0.000010298 -0.000062609 4 1 0.000062714 -0.000011068 0.000026748 5 1 0.000062697 0.000011115 0.000026741 6 1 0.000138841 0.000010392 -0.000062613 7 6 -0.000607918 -0.000009185 0.000115699 8 6 -0.000612776 -0.000002287 0.000105463 9 1 -0.000047570 -0.000001449 0.000007632 10 1 -0.000055642 -0.000001166 0.000013748 11 1 -0.000054709 0.000000272 0.000011681 12 6 -0.000612840 0.000001849 0.000105508 13 6 -0.000607990 0.000008755 0.000115750 14 1 -0.000054721 -0.000000311 0.000011690 15 1 -0.000055655 0.000001129 0.000013758 16 1 -0.000047569 0.000001415 0.000007631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177174 RMS 0.000305524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011471790 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.05480 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012413 0.664471 -0.421700 2 6 0 2.012780 -0.663158 -0.421928 3 1 0 2.426558 1.262568 0.377879 4 1 0 1.589952 1.259371 -1.220460 5 1 0 1.590646 -1.258017 -1.220893 6 1 0 2.427253 -1.261303 0.377444 7 6 0 -0.758459 1.505608 0.660186 8 6 0 -1.350584 0.733615 -0.254904 9 1 0 -0.208802 1.117873 1.506502 10 1 0 -0.780026 2.584750 0.624370 11 1 0 -1.891435 1.184029 -1.092868 12 6 0 -1.350061 -0.734574 -0.254812 13 6 0 -0.757359 -1.506030 0.660357 14 1 0 -1.890613 -1.185477 -1.092706 15 1 0 -0.778156 -2.585192 0.624674 16 1 0 -0.207954 -1.117798 1.506608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327629 0.000000 3 H 1.081000 2.125870 0.000000 4 H 1.081850 2.124277 1.804053 0.000000 5 H 2.124277 1.081849 3.099704 2.517388 0.000000 6 H 2.125871 1.081000 2.523871 3.099705 1.804052 7 C 3.091233 3.681614 3.206727 3.018691 4.085876 8 C 3.367841 3.645695 3.866136 3.139342 3.681110 9 H 2.976127 3.438945 2.870514 3.269841 4.039994 10 H 3.546752 4.409468 3.477226 3.282807 4.877698 11 H 3.995052 4.370944 4.562272 3.484539 4.254981 12 C 3.645738 3.367748 4.318764 3.681299 3.139277 13 C 3.681516 3.091188 4.228742 4.085926 3.018898 14 H 4.371061 3.994901 5.176245 4.255342 3.484374 15 H 4.409363 3.546677 5.013617 4.877819 3.283099 16 H 3.438733 2.976174 3.725698 4.039839 3.270151 6 7 8 9 10 6 H 0.000000 7 C 4.229007 0.000000 8 C 4.318752 1.335655 0.000000 9 H 3.726129 1.081069 2.133980 0.000000 10 H 5.013954 1.079951 2.127289 1.804489 0.000000 11 H 5.176150 2.111930 1.094338 3.097152 2.479144 12 C 3.865914 2.491110 1.468189 2.799332 3.480777 13 C 3.206507 3.011639 2.491110 2.811004 4.091001 14 H 4.561914 3.405340 2.162512 3.858729 4.289098 15 H 3.476846 4.091001 3.480777 3.848957 5.169942 16 H 2.870527 2.811004 2.799331 2.235671 3.848957 11 12 13 14 15 11 H 0.000000 12 C 2.162512 0.000000 13 C 3.405340 1.335655 0.000000 14 H 2.369506 1.094338 2.111930 0.000000 15 H 4.289098 2.127289 1.079951 2.479144 0.000000 16 H 3.858729 2.133980 1.081069 3.097152 1.804490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815996 2.4343895 1.7610935 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7242530902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726226538353E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001000814 0.000027002 -0.000162702 2 6 0.001000765 -0.000026286 -0.000162774 3 1 0.000120312 -0.000016002 -0.000071080 4 1 0.000051226 -0.000016676 0.000044312 5 1 0.000051207 0.000016709 0.000044310 6 1 0.000120296 0.000016090 -0.000071083 7 6 -0.000489485 -0.000005963 0.000068899 8 6 -0.000550466 -0.000001915 0.000097268 9 1 -0.000035204 -0.000000691 0.000001205 10 1 -0.000044501 -0.000000794 0.000008722 11 1 -0.000052581 0.000000035 0.000013364 12 6 -0.000550530 0.000001521 0.000097310 13 6 -0.000489544 0.000005614 0.000068941 14 1 -0.000052594 -0.000000071 0.000013375 15 1 -0.000044515 0.000000763 0.000008732 16 1 -0.000035200 0.000000666 0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000814 RMS 0.000259534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020517028 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.31605 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032774 0.664461 -0.424740 2 6 0 2.033139 -0.663134 -0.424970 3 1 0 2.460613 1.262545 0.367674 4 1 0 1.596592 1.259364 -1.216175 5 1 0 1.597284 -1.258003 -1.216611 6 1 0 2.461305 -1.261257 0.367237 7 6 0 -0.768184 1.505461 0.661245 8 6 0 -1.362012 0.733618 -0.252810 9 1 0 -0.215996 1.117650 1.505883 10 1 0 -0.790499 2.584617 0.626089 11 1 0 -1.904996 1.184067 -1.089382 12 6 0 -1.361491 -0.734584 -0.252717 13 6 0 -0.767085 -1.505890 0.661416 14 1 0 -1.904179 -1.185525 -1.089216 15 1 0 -0.788632 -2.585066 0.626395 16 1 0 -0.215147 -1.117580 1.505988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327596 0.000000 3 H 1.081050 2.125855 0.000000 4 H 1.081912 2.124283 1.804195 0.000000 5 H 2.124283 1.081912 3.099751 2.517367 0.000000 6 H 2.125855 1.081051 2.523803 3.099751 1.804194 7 C 3.119616 3.705412 3.251203 3.029428 4.093716 8 C 3.399841 3.675270 3.908609 3.155602 3.694983 9 H 2.998275 3.458034 2.912173 3.273402 4.042733 10 H 3.572409 4.430073 3.519144 3.293696 4.884954 11 H 4.027130 4.400285 4.603011 3.504692 4.271518 12 C 3.675316 3.399748 4.356820 3.695177 3.155536 13 C 3.705316 3.119572 4.262458 4.093769 3.029633 14 H 4.400406 4.026982 5.212195 4.271885 3.504529 15 H 4.429972 3.572336 5.042682 4.885080 3.293990 16 H 3.457822 2.998318 3.757719 4.042578 3.273709 6 7 8 9 10 6 H 0.000000 7 C 4.262719 0.000000 8 C 4.356804 1.335616 0.000000 9 H 3.758146 1.081074 2.133971 0.000000 10 H 5.043014 1.079960 2.127273 1.804462 0.000000 11 H 5.212096 2.111949 1.094344 3.097181 2.479210 12 C 3.908388 2.491012 1.468202 2.799215 3.480722 13 C 3.250983 3.011350 2.491012 2.810656 4.090726 14 H 4.602656 3.405290 2.162552 3.858642 4.289117 15 H 3.518768 4.090726 3.480722 3.848574 5.169684 16 H 2.912181 2.810655 2.799215 2.235231 3.848574 11 12 13 14 15 11 H 0.000000 12 C 2.162552 0.000000 13 C 3.405290 1.335616 0.000000 14 H 2.369593 1.094344 2.111949 0.000000 15 H 4.289117 2.127273 1.079960 2.479210 0.000000 16 H 3.858642 2.133971 1.081074 3.097181 1.804462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842465 2.3927048 1.7388263 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4668892534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724856276289E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000851719 0.000039869 -0.000116146 2 6 0.000851688 -0.000039258 -0.000116214 3 1 0.000100767 -0.000024964 -0.000086881 4 1 0.000045180 -0.000025459 0.000067710 5 1 0.000045159 0.000025479 0.000067712 6 1 0.000100748 0.000025047 -0.000086878 7 6 -0.000391767 -0.000004845 0.000029877 8 6 -0.000495029 -0.000000578 0.000090157 9 1 -0.000025312 -0.000000009 -0.000004868 10 1 -0.000035452 -0.000000615 0.000004802 11 1 -0.000050003 -0.000000319 0.000015337 12 6 -0.000495095 0.000000224 0.000090202 13 6 -0.000391814 0.000004563 0.000029909 14 1 -0.000050015 0.000000286 0.000015350 15 1 -0.000035463 0.000000590 0.000004810 16 1 -0.000025310 -0.000000011 -0.000004875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851719 RMS 0.000221583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036721363 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.57727 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052805 0.664454 -0.427176 2 6 0 2.053169 -0.663113 -0.427407 3 1 0 2.497484 1.262533 0.356012 4 1 0 1.599820 1.259336 -1.209256 5 1 0 1.600510 -1.257971 -1.209694 6 1 0 2.498175 -1.261220 0.355574 7 6 0 -0.777139 1.505346 0.661588 8 6 0 -1.373918 0.733618 -0.250593 9 1 0 -0.221438 1.117490 1.503913 10 1 0 -0.800140 2.584516 0.627019 11 1 0 -1.920100 1.184092 -1.085079 12 6 0 -1.373398 -0.734593 -0.250500 13 6 0 -0.776041 -1.505782 0.661760 14 1 0 -1.919287 -1.185560 -1.084911 15 1 0 -0.798277 -2.584972 0.627327 16 1 0 -0.220587 -1.117425 1.504017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327567 0.000000 3 H 1.081120 2.125858 0.000000 4 H 1.082002 2.124294 1.804405 0.000000 5 H 2.124294 1.082002 3.099829 2.517307 0.000000 6 H 2.125859 1.081121 2.523754 3.099829 1.804405 7 C 3.146599 3.728105 3.297801 3.034883 4.097662 8 C 3.431967 3.705003 3.954173 3.168365 3.705877 9 H 3.017702 3.474821 2.954870 3.270840 4.040542 10 H 3.596840 4.449750 3.563062 3.299669 4.888900 11 H 4.060398 4.430752 4.647359 3.522914 4.286478 12 C 3.705052 3.431875 4.397738 3.706075 3.168298 13 C 3.728012 3.146554 4.298025 4.097718 3.035086 14 H 4.430878 4.060254 5.251408 4.286851 3.522753 15 H 4.449653 3.596769 5.073357 4.889030 3.299964 16 H 3.474609 3.017742 3.790782 4.040387 3.271144 6 7 8 9 10 6 H 0.000000 7 C 4.298281 0.000000 8 C 4.397718 1.335584 0.000000 9 H 3.791206 1.081087 2.133978 0.000000 10 H 5.073683 1.079969 2.127263 1.804440 0.000000 11 H 5.251303 2.111968 1.094353 3.097220 2.479270 12 C 3.953952 2.490935 1.468211 2.799141 3.480682 13 C 3.297583 3.011128 2.490935 2.810403 4.090516 14 H 4.647009 3.405251 2.162581 3.858593 4.289134 15 H 3.562690 4.090516 3.480682 3.848295 5.169489 16 H 2.954872 2.810403 2.799141 2.234915 3.848295 11 12 13 14 15 11 H 0.000000 12 C 2.162581 0.000000 13 C 3.405251 1.335584 0.000000 14 H 2.369652 1.094353 2.111968 0.000000 15 H 4.289134 2.127263 1.079969 2.479270 0.000000 16 H 3.858593 2.133978 1.081087 3.097220 1.804441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880978 2.3528927 1.7171085 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2211048453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723670098563E-01 A.U. after 10 cycles NFock= 9 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=1.32D-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 0.000726986 0.000059619 -0.000077264 2 6 0.000726977 -0.000059096 -0.000077333 3 1 0.000077827 -0.000038642 -0.000112478 4 1 0.000046579 -0.000038856 0.000099586 5 1 0.000046551 0.000038865 0.000099594 6 1 0.000077801 0.000038721 -0.000112469 7 6 -0.000312119 -0.000005916 -0.000003205 8 6 -0.000446302 0.000001900 0.000084651 9 1 -0.000017781 0.000000661 -0.000010895 10 1 -0.000028127 -0.000000621 0.000001740 11 1 -0.000046972 -0.000000832 0.000017852 12 6 -0.000446365 -0.000002218 0.000084696 13 6 -0.000312157 0.000005688 -0.000003182 14 1 -0.000046984 0.000000803 0.000017868 15 1 -0.000028138 0.000000602 0.000001747 16 1 -0.000017776 -0.000000678 -0.000010906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726986 RMS 0.000191422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064504242 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 7.83845 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072294 0.664449 -0.428931 2 6 0 2.072657 -0.663094 -0.429163 3 1 0 2.537391 1.262532 0.342438 4 1 0 1.598974 1.259285 -1.199089 5 1 0 1.599662 -1.257918 -1.199530 6 1 0 2.538079 -1.261192 0.341997 7 6 0 -0.785204 1.505258 0.661164 8 6 0 -1.386202 0.733617 -0.248281 9 1 0 -0.224957 1.117376 1.500487 10 1 0 -0.808851 2.584440 0.627137 11 1 0 -1.936678 1.184105 -1.079947 12 6 0 -1.385683 -0.734601 -0.248186 13 6 0 -0.784107 -1.505699 0.661336 14 1 0 -1.935870 -1.185585 -1.079775 15 1 0 -0.806991 -2.584903 0.627448 16 1 0 -0.224103 -1.117313 1.500588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327543 0.000000 3 H 1.081216 2.125884 0.000000 4 H 1.082130 2.124312 1.804700 0.000000 5 H 2.124312 1.082129 3.099947 2.517203 0.000000 6 H 2.125884 1.081216 2.523725 3.099947 1.804700 7 C 3.171838 3.749390 3.346660 3.034031 4.096938 8 C 3.463901 3.734598 4.002909 3.176734 3.713014 9 H 3.034001 3.488933 2.998786 3.261070 4.032536 10 H 3.619757 4.468258 3.609131 3.299812 4.888902 11 H 4.094596 4.462110 4.695383 3.538457 4.299241 12 C 3.734651 3.463810 4.441609 3.713216 3.176665 13 C 3.749300 3.171793 4.335568 4.096998 3.034233 14 H 4.462242 4.094457 5.293962 4.299622 3.538299 15 H 4.468166 3.619689 5.105769 4.889037 3.300108 16 H 3.488719 3.034035 3.825026 4.032380 3.261369 6 7 8 9 10 6 H 0.000000 7 C 4.335818 0.000000 8 C 4.441585 1.335559 0.000000 9 H 3.825449 1.081107 2.133998 0.000000 10 H 5.106088 1.079978 2.127260 1.804425 0.000000 11 H 5.293851 2.111990 1.094364 3.097270 2.479328 12 C 4.002690 2.490875 1.468218 2.799100 3.480655 13 C 3.346443 3.010957 2.490875 2.810221 4.090357 14 H 4.695038 3.405222 2.162604 3.858576 4.289150 15 H 3.608766 4.090357 3.480655 3.848094 5.169343 16 H 2.998781 2.810221 2.799100 2.234689 3.848094 11 12 13 14 15 11 H 0.000000 12 C 2.162604 0.000000 13 C 3.405222 1.335559 0.000000 14 H 2.369690 1.094364 2.111990 0.000000 15 H 4.289150 2.127260 1.079978 2.479328 0.000000 16 H 3.858575 2.133998 1.081107 3.097270 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933191 2.3152856 1.6961397 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9900972558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722627332298E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000624106 0.000088327 -0.000044912 2 6 0.000624118 -0.000087877 -0.000044983 3 1 0.000048620 -0.000058434 -0.000149923 4 1 0.000057949 -0.000058258 0.000142135 5 1 0.000057912 0.000058256 0.000142151 6 1 0.000048585 0.000058512 -0.000149907 7 6 -0.000248350 -0.000008963 -0.000031736 8 6 -0.000404021 0.000005537 0.000081085 9 1 -0.000012451 0.000001380 -0.000017043 10 1 -0.000022252 -0.000000782 -0.000000668 11 1 -0.000043514 -0.000001528 0.000021044 12 6 -0.000404087 -0.000005828 0.000081134 13 6 -0.000248381 0.000008781 -0.000031725 14 1 -0.000043527 0.000001504 0.000021067 15 1 -0.000022262 0.000000767 -0.000000659 16 1 -0.000012446 -0.000001395 -0.000017062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624118 RMS 0.000169612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106227327 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.09959 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.091004 0.664446 -0.429958 2 6 0 2.091366 -0.663077 -0.430191 3 1 0 2.580261 1.262543 0.326483 4 1 0 1.593629 1.259206 -1.185103 5 1 0 1.594315 -1.257843 -1.185546 6 1 0 2.580948 -1.261174 0.326039 7 6 0 -0.792280 1.505189 0.659954 8 6 0 -1.398710 0.733616 -0.245907 9 1 0 -0.226486 1.117295 1.495579 10 1 0 -0.816549 2.584384 0.626446 11 1 0 -1.954536 1.184111 -1.074021 12 6 0 -1.398194 -0.734608 -0.245810 13 6 0 -0.791184 -1.505636 0.660126 14 1 0 -1.953737 -1.185602 -1.073843 15 1 0 -0.814694 -2.584852 0.626760 16 1 0 -0.225627 -1.117234 1.495676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327522 0.000000 3 H 1.081340 2.125932 0.000000 4 H 1.082297 2.124336 1.805089 0.000000 5 H 2.124336 1.082297 3.100107 2.517049 0.000000 6 H 2.125932 1.081340 2.523717 3.100107 1.805089 7 C 3.195008 3.768979 3.397663 3.026104 4.090971 8 C 3.495248 3.763686 4.054578 3.180004 3.715781 9 H 3.046887 3.500107 3.043963 3.243303 4.018087 10 H 3.640880 4.485359 3.657261 3.293442 4.884494 11 H 4.129317 4.493989 4.746783 3.550698 4.309283 12 C 3.763743 3.495159 4.488233 3.715989 3.179935 13 C 3.768891 3.194963 4.375017 4.091033 3.026303 14 H 4.494128 4.129186 5.339613 4.309672 3.550545 15 H 4.485272 3.640817 5.139877 4.884634 3.293741 16 H 3.499889 3.046913 3.860487 4.017927 3.243595 6 7 8 9 10 6 H 0.000000 7 C 4.375263 0.000000 8 C 4.488205 1.335539 0.000000 9 H 3.860909 1.081135 2.134031 0.000000 10 H 5.140188 1.079988 2.127264 1.804416 0.000000 11 H 5.339494 2.112014 1.094378 3.097332 2.479389 12 C 4.054362 2.490829 1.468224 2.799085 3.480639 13 C 3.397447 3.010824 2.490829 2.810094 4.090237 14 H 4.746446 3.405201 2.162622 3.858582 4.289169 15 H 3.656903 4.090237 3.480639 3.847951 5.169236 16 H 3.043949 2.810094 2.799085 2.234529 3.847951 11 12 13 14 15 11 H 0.000000 12 C 2.162622 0.000000 13 C 3.405201 1.335539 0.000000 14 H 2.369713 1.094378 2.112014 0.000000 15 H 4.289169 2.127264 1.079988 2.479389 0.000000 16 H 3.858582 2.134031 1.081135 3.097332 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000288 2.2802218 1.6761342 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7771619410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721690916611E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540784 0.000126665 -0.000018241 2 6 0.000540824 -0.000126275 -0.000018319 3 1 0.000010700 -0.000084788 -0.000199013 4 1 0.000081430 -0.000084112 0.000195252 5 1 0.000081381 0.000084103 0.000195278 6 1 0.000010651 0.000084863 -0.000198986 7 6 -0.000198527 -0.000013496 -0.000056456 8 6 -0.000367880 0.000010114 0.000079417 9 1 -0.000009062 0.000002154 -0.000023213 10 1 -0.000017615 -0.000001052 -0.000002566 11 1 -0.000039745 -0.000002374 0.000024796 12 6 -0.000367954 -0.000010383 0.000079481 13 6 -0.000198546 0.000013353 -0.000056461 14 1 -0.000039757 0.000002357 0.000024830 15 1 -0.000017626 0.000001041 -0.000002556 16 1 -0.000009058 -0.000002171 -0.000023244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540824 RMS 0.000157486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169775666 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.36071 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108730 0.664443 -0.430261 2 6 0 2.109091 -0.663061 -0.430495 3 1 0 2.625637 1.262566 0.307753 4 1 0 1.583823 1.259100 -1.166915 5 1 0 1.584507 -1.257743 -1.167359 6 1 0 2.626322 -1.261164 0.307308 7 6 0 -0.798335 1.505136 0.657997 8 6 0 -1.411256 0.733614 -0.243507 9 1 0 -0.226119 1.117239 1.489281 10 1 0 -0.823209 2.584344 0.624994 11 1 0 -1.973355 1.184110 -1.067397 12 6 0 -1.410744 -0.734615 -0.243408 13 6 0 -0.797239 -1.505587 0.658169 14 1 0 -1.972566 -1.185614 -1.067211 15 1 0 -0.821359 -2.584817 0.625311 16 1 0 -0.225252 -1.117179 1.489372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327504 0.000000 3 H 1.081484 2.125998 0.000000 4 H 1.082499 2.124364 1.805556 0.000000 5 H 2.124364 1.082499 3.100300 2.516842 0.000000 6 H 2.125998 1.081484 2.523729 3.100300 1.805556 7 C 3.215914 3.786690 3.450376 3.010899 4.079627 8 C 3.525616 3.791901 4.108550 3.177942 3.713974 9 H 3.056336 3.508307 3.090249 3.217358 3.997079 10 H 3.660034 4.500898 3.707057 3.280398 4.875577 11 H 4.164062 4.525931 4.800824 3.559359 4.316366 12 C 3.791962 3.525530 4.537056 3.714188 3.177873 13 C 3.786604 3.215867 4.416055 4.079691 3.011095 14 H 4.526080 4.163940 5.387725 4.316766 3.559214 15 H 4.500816 3.659974 5.175420 4.875722 3.280698 16 H 3.508083 3.056350 3.897047 3.996913 3.217640 6 7 8 9 10 6 H 0.000000 7 C 4.416296 0.000000 8 C 4.537022 1.335525 0.000000 9 H 3.897471 1.081170 2.134074 0.000000 10 H 5.175723 1.079999 2.127274 1.804412 0.000000 11 H 5.387597 2.112039 1.094393 3.097403 2.479451 12 C 4.108338 2.490795 1.468229 2.799091 3.480633 13 C 3.450162 3.010723 2.490795 2.810008 4.090148 14 H 4.800498 3.405186 2.162636 3.858609 4.289191 15 H 3.706708 4.090148 3.480633 3.847853 5.169160 16 H 3.090224 2.810008 2.799091 2.234419 3.847853 11 12 13 14 15 11 H 0.000000 12 C 2.162636 0.000000 13 C 3.405186 1.335525 0.000000 14 H 2.369724 1.094393 2.112040 0.000000 15 H 4.289191 2.127274 1.079999 2.479451 0.000000 16 H 3.858609 2.134074 1.081170 3.097403 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082494 2.2479303 1.6572648 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5847787815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000277 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720828379281E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000474791 0.000172302 0.000003293 2 6 0.000474855 -0.000171961 0.000003210 3 1 -0.000036379 -0.000116119 -0.000255343 4 1 0.000117141 -0.000114848 0.000254576 5 1 0.000117076 0.000114837 0.000254617 6 1 -0.000036446 0.000116190 -0.000255305 7 6 -0.000160787 -0.000018672 -0.000077354 8 6 -0.000337521 0.000015031 0.000079132 9 1 -0.000007207 0.000002916 -0.000028957 10 1 -0.000014040 -0.000001361 -0.000004053 11 1 -0.000035906 -0.000003267 0.000028672 12 6 -0.000337609 -0.000015288 0.000079217 13 6 -0.000160794 0.000018565 -0.000077379 14 1 -0.000035920 0.000003258 0.000028723 15 1 -0.000014052 0.000001353 -0.000004041 16 1 -0.000007201 -0.000002936 -0.000029007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474855 RMS 0.000155818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248534878 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.62184 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.125384 0.664441 -0.429911 2 6 0 2.125744 -0.663047 -0.430146 3 1 0 2.672708 1.262599 0.286029 4 1 0 1.570177 1.258965 -1.144451 5 1 0 1.570859 -1.257619 -1.144896 6 1 0 2.673391 -1.261162 0.285583 7 6 0 -0.803440 1.505097 0.655393 8 6 0 -1.423669 0.733612 -0.241114 9 1 0 -0.224145 1.117207 1.481815 10 1 0 -0.828901 2.584317 0.622885 11 1 0 -1.992741 1.184105 -1.060225 12 6 0 -1.423161 -0.734622 -0.241012 13 6 0 -0.802343 -1.505552 0.655564 14 1 0 -1.991969 -1.185622 -1.060027 15 1 0 -0.827057 -2.584795 0.623206 16 1 0 -0.223264 -1.117146 1.481895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327488 0.000000 3 H 1.081632 2.126074 0.000000 4 H 1.082719 2.124386 1.806062 0.000000 5 H 2.124386 1.082719 3.100503 2.516584 0.000000 6 H 2.126074 1.081632 2.523761 3.100503 1.806062 7 C 3.234594 3.802546 3.504118 2.988992 4.063365 8 C 3.554744 3.818995 4.163894 3.170982 3.707967 9 H 3.062675 3.513812 3.137324 3.183859 3.970069 10 H 3.677241 4.514884 3.757882 3.261228 4.862548 11 H 4.198368 4.557508 4.856437 3.564699 4.320697 12 C 3.819062 3.554662 4.587244 3.708189 3.170913 13 C 3.802461 3.234544 4.458161 4.063429 2.989183 14 H 4.557672 4.198261 5.437359 4.321113 3.564566 15 H 4.514809 3.677186 5.211956 4.862698 3.261530 16 H 3.513575 3.062670 3.934456 3.969891 3.184124 6 7 8 9 10 6 H 0.000000 7 C 4.458397 0.000000 8 C 4.587204 1.335514 0.000000 9 H 3.934886 1.081210 2.134124 0.000000 10 H 5.212249 1.080010 2.127288 1.804412 0.000000 11 H 5.437216 2.112065 1.094408 3.097479 2.479511 12 C 4.163687 2.490770 1.468234 2.799114 3.480635 13 C 3.503904 3.010649 2.490770 2.809959 4.090086 14 H 4.856126 3.405177 2.162647 3.858650 4.289214 15 H 3.757544 4.090086 3.480635 3.847795 5.169112 16 H 3.137279 2.809959 2.799114 2.234353 3.847795 11 12 13 14 15 11 H 0.000000 12 C 2.162647 0.000000 13 C 3.405177 1.335514 0.000000 14 H 2.369727 1.094408 2.112065 0.000000 15 H 4.289215 2.127288 1.080010 2.479512 0.000000 16 H 3.858650 2.134124 1.081210 3.097479 1.804413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178795 2.2184016 1.6395914 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4135439214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720013672550E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 0.000423863 0.000219600 0.000019953 2 6 0.000423952 -0.000219298 0.000019861 3 1 -0.000089880 -0.000148617 -0.000310386 4 1 0.000161956 -0.000146648 0.000311580 5 1 0.000161877 0.000146644 0.000311639 6 1 -0.000089962 0.000148675 -0.000310331 7 6 -0.000133333 -0.000023449 -0.000093816 8 6 -0.000312434 0.000019482 0.000079386 9 1 -0.000006395 0.000003554 -0.000033609 10 1 -0.000011374 -0.000001635 -0.000005184 11 1 -0.000032306 -0.000004055 0.000032024 12 6 -0.000312541 -0.000019743 0.000079510 13 6 -0.000133325 0.000023380 -0.000093873 14 1 -0.000032314 0.000004059 0.000032105 15 1 -0.000011386 0.000001632 -0.000005170 16 1 -0.000006398 -0.000003582 -0.000033691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423952 RMS 0.000162595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333403120 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 8.88301 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.141040 0.664439 -0.429043 2 6 0 2.141399 -0.663034 -0.429278 3 1 0 2.720495 1.262640 0.261319 4 1 0 1.553825 1.258805 -1.117996 5 1 0 1.554504 -1.257474 -1.118441 6 1 0 2.721176 -1.261167 0.260872 7 6 0 -0.807770 1.505069 0.652294 8 6 0 -1.435840 0.733611 -0.238745 9 1 0 -0.221001 1.117196 1.473489 10 1 0 -0.833796 2.584304 0.620264 11 1 0 -2.012326 1.184097 -1.052679 12 6 0 -1.435338 -0.734629 -0.238639 13 6 0 -0.806671 -1.505529 0.652463 14 1 0 -2.011577 -1.185627 -1.052465 15 1 0 -0.831959 -2.584785 0.620589 16 1 0 -0.220101 -1.117135 1.473555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327473 0.000000 3 H 1.081763 2.126146 0.000000 4 H 1.082935 2.124392 1.806556 0.000000 5 H 2.124392 1.082935 3.100685 2.516279 0.000000 6 H 2.126147 1.081764 2.523807 3.100685 1.806555 7 C 3.251373 3.816814 3.558130 2.961706 4.043202 8 C 3.582606 3.844939 4.219603 3.160222 3.698707 9 H 3.066570 3.517197 3.184793 3.144178 3.938220 10 H 3.692773 4.527530 3.809018 3.237163 4.846269 11 H 4.231952 4.588458 4.912469 3.567531 4.322947 12 C 3.845013 3.582529 4.637886 3.698938 3.160154 13 C 3.816728 3.251319 4.500739 4.043267 2.961888 14 H 4.588641 4.231864 5.487490 4.323382 3.567415 15 H 4.527462 3.692723 5.248970 4.846425 3.237466 16 H 3.516941 3.066539 3.972399 3.938025 3.144418 6 7 8 9 10 6 H 0.000000 7 C 4.500970 0.000000 8 C 4.637837 1.335504 0.000000 9 H 3.972839 1.081252 2.134178 0.000000 10 H 5.249251 1.080023 2.127303 1.804416 0.000000 11 H 5.487329 2.112087 1.094424 3.097555 2.479567 12 C 4.219403 2.490753 1.468240 2.799152 3.480643 13 C 3.557915 3.010598 2.490753 2.809943 4.090049 14 H 4.912180 3.405172 2.162657 3.858704 4.289238 15 H 3.808692 4.090049 3.480643 3.847775 5.169089 16 H 3.184723 2.809943 2.799152 2.234331 3.847775 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 C 3.405172 1.335504 0.000000 14 H 2.369723 1.094424 2.112087 0.000000 15 H 4.289238 2.127303 1.080023 2.479567 0.000000 16 H 3.858704 2.134179 1.081252 3.097556 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286997 2.1913218 1.6230184 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2615331630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719229152384E-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 0.000385765 0.000261533 0.000031780 2 6 0.000385872 -0.000261260 0.000031683 3 1 -0.000144434 -0.000177527 -0.000354543 4 1 0.000210049 -0.000174746 0.000356631 5 1 0.000209959 0.000174756 0.000356706 6 1 -0.000144529 0.000177568 -0.000354472 7 6 -0.000114614 -0.000026969 -0.000105019 8 6 -0.000291780 0.000022784 0.000079352 9 1 -0.000006205 0.000003972 -0.000036596 10 1 -0.000009511 -0.000001817 -0.000005965 11 1 -0.000029168 -0.000004612 0.000034291 12 6 -0.000291909 -0.000023051 0.000079519 13 6 -0.000114587 0.000026932 -0.000105113 14 1 -0.000029173 0.000004628 0.000034404 15 1 -0.000009523 0.000001816 -0.000005947 16 1 -0.000006212 -0.000004007 -0.000036710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385872 RMS 0.000173037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420419028 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140649 0.664440 -0.428979 2 6 0 2.141008 -0.663035 -0.429214 3 1 0 2.721068 1.262632 0.259369 4 1 0 1.552473 1.258784 -1.115932 5 1 0 1.553152 -1.257453 -1.116377 6 1 0 2.721749 -1.261157 0.258923 7 6 0 -0.807720 1.505067 0.652346 8 6 0 -1.435473 0.733612 -0.238870 9 1 0 -0.221284 1.117194 1.473730 10 1 0 -0.833718 2.584302 0.620305 11 1 0 -2.011653 1.184099 -1.052972 12 6 0 -1.434971 -0.734629 -0.238764 13 6 0 -0.806621 -1.505526 0.652515 14 1 0 -2.010903 -1.185629 -1.052757 15 1 0 -0.831881 -2.584784 0.620630 16 1 0 -0.220385 -1.117133 1.473796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327475 0.000000 3 H 1.080992 2.125749 0.000000 4 H 1.082174 2.123992 1.804739 0.000000 5 H 2.123992 1.082174 3.099602 2.516237 0.000000 6 H 2.125749 1.080992 2.523789 3.099602 1.804739 7 C 3.250969 3.816469 3.558869 2.959388 4.041487 8 C 3.581840 3.844226 4.219590 3.157985 3.696788 9 H 3.066597 3.517220 3.186418 3.142071 3.936525 10 H 3.692389 4.527216 3.809671 3.235031 4.844822 11 H 4.230960 4.587545 4.911929 3.565464 4.321231 12 C 3.844299 3.581763 4.637871 3.697018 3.157916 13 C 3.816384 3.250915 4.501317 4.041552 2.959569 14 H 4.587727 4.230872 5.487003 4.321665 3.565347 15 H 4.527148 3.692338 5.249435 4.844977 3.235334 16 H 3.516964 3.066567 3.973696 3.936331 3.142312 6 7 8 9 10 6 H 0.000000 7 C 4.501548 0.000000 8 C 4.637823 1.335472 0.000000 9 H 3.974135 1.081215 2.134102 0.000000 10 H 5.249715 1.080024 2.127286 1.804389 0.000000 11 H 5.486842 2.112009 1.094387 3.097438 2.479506 12 C 4.219389 2.490735 1.468241 2.799093 3.480634 13 C 3.558655 3.010594 2.490735 2.809924 4.090045 14 H 4.911640 3.405124 2.162641 3.858609 4.289205 15 H 3.809345 4.090045 3.480634 3.847758 5.169086 16 H 3.186348 2.809924 2.799093 2.234326 3.847759 11 12 13 14 15 11 H 0.000000 12 C 2.162641 0.000000 13 C 3.405124 1.335472 0.000000 14 H 2.369728 1.094387 2.112009 0.000000 15 H 4.289205 2.127286 1.080024 2.479506 0.000000 16 H 3.858609 2.134102 1.081215 3.097438 1.804389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0289058 2.1920992 1.6234142 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2728473192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719214290259E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389021 0.000000461 0.000027744 2 6 0.000388992 -0.000000182 0.000027748 3 1 0.000103242 -0.000000319 -0.000059062 4 1 -0.000037606 -0.000000788 0.000063651 5 1 -0.000037611 0.000000754 0.000063652 6 1 0.000103237 0.000000401 -0.000059061 7 6 -0.000103906 -0.000000576 -0.000083708 8 6 -0.000306373 0.000000024 0.000059466 9 1 0.000007308 0.000000021 -0.000018443 10 1 -0.000009886 -0.000000017 -0.000006041 11 1 -0.000041712 -0.000000033 0.000016353 12 6 -0.000306549 -0.000000231 0.000059593 13 6 -0.000103839 0.000000491 -0.000083775 14 1 -0.000041768 0.000000006 0.000016395 15 1 -0.000009903 0.000000008 -0.000006031 16 1 0.000007356 -0.000000019 -0.000018481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389021 RMS 0.000109832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000123 Magnitude of corrector gradient = 0.0007624384 Magnitude of analytic gradient = 0.0007609380 Magnitude of difference = 0.0000048550 Angle between gradients (degrees)= 0.3473 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693292896 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.14423 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155955 0.664437 -0.427815 2 6 0 2.156312 -0.663021 -0.428050 3 1 0 2.768014 1.262689 0.233892 4 1 0 1.536270 1.258630 -1.088154 5 1 0 1.536947 -1.257314 -1.088598 6 1 0 2.768693 -1.261178 0.233447 7 6 0 -0.811601 1.505053 0.648873 8 6 0 -1.447752 0.733610 -0.236415 9 1 0 -0.217233 1.117208 1.464654 10 1 0 -0.838160 2.584302 0.617293 11 1 0 -2.031827 1.184087 -1.044946 12 6 0 -1.447259 -0.734636 -0.236302 13 6 0 -0.810499 -1.505515 0.649038 14 1 0 -2.031108 -1.185629 -1.044709 15 1 0 -0.836331 -2.584787 0.617624 16 1 0 -0.216307 -1.117146 1.464699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327459 0.000000 3 H 1.081840 2.126196 0.000000 4 H 1.083108 2.124367 1.806936 0.000000 5 H 2.124367 1.083108 3.100794 2.515944 0.000000 6 H 2.126196 1.081840 2.523867 3.100794 1.806936 7 C 3.266845 3.829989 3.611730 2.930953 4.020591 8 C 3.609449 3.869959 4.274786 3.147300 3.687604 9 H 3.068951 3.519270 3.232280 3.100259 3.903153 10 H 3.707135 4.539241 3.859811 3.209965 4.827961 11 H 4.264786 4.618753 4.967905 3.569137 4.324175 12 C 3.870043 3.609379 4.688167 3.687845 3.147234 13 C 3.829903 3.266785 4.543243 4.020654 2.931124 14 H 4.618961 4.264725 5.537207 4.324636 3.569045 15 H 4.539182 3.707092 5.285984 4.828122 3.210269 16 H 3.518988 3.068884 4.010570 3.902934 3.100464 6 7 8 9 10 6 H 0.000000 7 C 4.543470 0.000000 8 C 4.688108 1.335495 0.000000 9 H 4.011028 1.081294 2.134236 0.000000 10 H 5.286250 1.080037 2.127318 1.804421 0.000000 11 H 5.537021 2.112106 1.094439 3.097631 2.479613 12 C 4.274594 2.490743 1.468246 2.799204 3.480657 13 C 3.611514 3.010569 2.490743 2.809960 4.090034 14 H 4.967643 3.405171 2.162666 3.858770 4.289261 15 H 3.859499 4.090034 3.480657 3.847793 5.169089 16 H 3.232174 2.809960 2.799204 2.234354 3.847793 11 12 13 14 15 11 H 0.000000 12 C 2.162666 0.000000 13 C 3.405171 1.335495 0.000000 14 H 2.369716 1.094439 2.112106 0.000000 15 H 4.289261 2.127318 1.080037 2.479614 0.000000 16 H 3.858770 2.134236 1.081295 3.097632 1.804421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404009 2.1660858 1.6072927 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1243663253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718465971403E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 0.000358261 0.000285589 0.000038600 2 6 0.000358377 -0.000285337 0.000038505 3 1 -0.000186574 -0.000194231 -0.000372837 4 1 0.000247366 -0.000190572 0.000374855 5 1 0.000247269 0.000190598 0.000374939 6 1 -0.000186676 0.000194252 -0.000372757 7 6 -0.000103531 -0.000029180 -0.000110572 8 6 -0.000274147 0.000024929 0.000078738 9 1 -0.000006556 0.000004176 -0.000037855 10 1 -0.000008346 -0.000001915 -0.000006389 11 1 -0.000026363 -0.000004935 0.000035374 12 6 -0.000274310 -0.000025219 0.000078965 13 6 -0.000103478 0.000029182 -0.000110716 14 1 -0.000026359 0.000004967 0.000035533 15 1 -0.000008358 0.000001919 -0.000006366 16 1 -0.000006575 -0.000004223 -0.000038017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374939 RMS 0.000179163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462413752 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155501 0.664438 -0.427743 2 6 0 2.155858 -0.663022 -0.427977 3 1 0 2.768507 1.262678 0.231717 4 1 0 1.534877 1.258606 -1.085857 5 1 0 1.535554 -1.257292 -1.086301 6 1 0 2.769186 -1.261166 0.231271 7 6 0 -0.811557 1.505051 0.648949 8 6 0 -1.447311 0.733611 -0.236573 9 1 0 -0.217596 1.117206 1.464975 10 1 0 -0.838085 2.584301 0.617355 11 1 0 -2.031006 1.184090 -1.045325 12 6 0 -1.446817 -0.734637 -0.236461 13 6 0 -0.810455 -1.505513 0.649114 14 1 0 -2.030286 -1.185632 -1.045088 15 1 0 -0.836256 -2.584785 0.617685 16 1 0 -0.216672 -1.117144 1.465021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327460 0.000000 3 H 1.080997 2.125760 0.000000 4 H 1.082277 2.123930 1.804954 0.000000 5 H 2.123930 1.082277 3.099612 2.515898 0.000000 6 H 2.125761 1.080997 2.523844 3.099612 1.804954 7 C 3.266393 3.829603 3.612434 2.928487 4.018775 8 C 3.608543 3.869115 4.274615 3.144892 3.685541 9 H 3.069034 3.519342 3.234022 3.098048 3.901383 10 H 3.706704 4.538890 3.860428 3.207701 4.826431 11 H 4.263600 4.617659 4.967125 3.566891 4.322311 12 C 3.869198 3.608473 4.688007 3.685782 3.144826 13 C 3.829517 3.266332 4.543794 4.018838 2.928657 14 H 4.617866 4.263537 5.536503 4.322770 3.566798 15 H 4.538830 3.706661 5.286423 4.826591 3.208004 16 H 3.519061 3.068968 4.011967 3.901165 3.098254 6 7 8 9 10 6 H 0.000000 7 C 4.544021 0.000000 8 C 4.687948 1.335460 0.000000 9 H 4.012424 1.081255 2.134154 0.000000 10 H 5.286688 1.080038 2.127299 1.804393 0.000000 11 H 5.536317 2.112021 1.094399 3.097505 2.479547 12 C 4.274423 2.490724 1.468248 2.799141 3.480647 13 C 3.612219 3.010564 2.490724 2.809940 4.090030 14 H 4.966863 3.405119 2.162648 3.858669 4.289225 15 H 3.860116 4.090030 3.480647 3.847776 5.169086 16 H 3.233918 2.809941 2.799141 2.234350 3.847776 11 12 13 14 15 11 H 0.000000 12 C 2.162648 0.000000 13 C 3.405119 1.335460 0.000000 14 H 2.369722 1.094399 2.112022 0.000000 15 H 4.289225 2.127299 1.080038 2.479547 0.000000 16 H 3.858668 2.134154 1.081255 3.097505 1.804393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405828 2.1669676 1.6077525 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1369618129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718448464727E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361856 0.000000646 0.000033296 2 6 0.000361824 -0.000000389 0.000033312 3 1 0.000098765 -0.000000461 -0.000063329 4 1 -0.000037656 -0.000000945 0.000068710 5 1 -0.000037662 0.000000908 0.000068714 6 1 0.000098760 0.000000542 -0.000063326 7 6 -0.000091419 -0.000000334 -0.000086848 8 6 -0.000290589 0.000000074 0.000056994 9 1 0.000007862 0.000000075 -0.000018597 10 1 -0.000008720 0.000000005 -0.000006405 11 1 -0.000040004 -0.000000041 0.000016126 12 6 -0.000290812 -0.000000268 0.000057159 13 6 -0.000091315 0.000000257 -0.000086947 14 1 -0.000040075 0.000000016 0.000016181 15 1 -0.000008740 -0.000000013 -0.000006392 16 1 0.000007926 -0.000000073 -0.000018648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361856 RMS 0.000103682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000175 Magnitude of corrector gradient = 0.0007205397 Magnitude of analytic gradient = 0.0007183272 Magnitude of difference = 0.0000063958 Angle between gradients (degrees)= 0.4779 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.766081902 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 9.40548 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170441 0.664435 -0.426414 2 6 0 2.170797 -0.663009 -0.426648 3 1 0 2.814639 1.262740 0.204099 4 1 0 1.518773 1.258444 -1.055662 5 1 0 1.519448 -1.257146 -1.056104 6 1 0 2.815316 -1.261190 0.203655 7 6 0 -0.815209 1.505046 0.645305 8 6 0 -1.459444 0.733610 -0.234108 9 1 0 -0.213339 1.117243 1.455642 10 1 0 -0.842258 2.584310 0.614138 11 1 0 -2.051059 1.184077 -1.037164 12 6 0 -1.458961 -0.734644 -0.233988 13 6 0 -0.814101 -1.505512 0.645466 14 1 0 -2.050381 -1.185631 -1.036895 15 1 0 -0.840440 -2.584799 0.614476 16 1 0 -0.212377 -1.117179 1.455658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327445 0.000000 3 H 1.081899 2.126237 0.000000 4 H 1.083268 2.124330 1.807286 0.000000 5 H 2.124330 1.083268 3.100880 2.515590 0.000000 6 H 2.126237 1.081899 2.523929 3.100880 1.807286 7 C 3.281663 3.842627 3.664584 2.898547 3.996889 8 C 3.635633 3.894389 4.328948 3.133716 3.675946 9 H 3.070762 3.520855 3.279662 3.053981 3.866412 10 H 3.720890 4.550475 3.909933 3.181292 4.808758 11 H 4.296988 4.648497 5.022145 3.570655 4.325326 12 C 3.894484 3.635573 4.737628 3.676200 3.133656 13 C 3.842537 3.281594 4.585388 3.996948 2.898702 14 H 4.648739 4.296962 5.585965 4.325820 3.570597 15 H 4.550426 3.720855 5.322740 4.808925 3.181598 16 H 3.520535 3.070646 4.048857 3.866160 3.054137 6 7 8 9 10 6 H 0.000000 7 C 4.585611 0.000000 8 C 4.737556 1.335485 0.000000 9 H 4.049342 1.081335 2.134293 0.000000 10 H 5.322990 1.080053 2.127330 1.804427 0.000000 11 H 5.585747 2.112119 1.094452 3.097703 2.479647 12 C 4.328767 2.490740 1.468254 2.799270 3.480675 13 C 3.664364 3.010558 2.490740 2.810008 4.090039 14 H 5.021920 3.405171 2.162674 3.858846 4.289281 15 H 3.909638 4.090039 3.480675 3.847847 5.169109 16 H 3.279509 2.810008 2.799269 2.234423 3.847848 11 12 13 14 15 11 H 0.000000 12 C 2.162674 0.000000 13 C 3.405171 1.335485 0.000000 14 H 2.369708 1.094453 2.112120 0.000000 15 H 4.289281 2.127330 1.080053 2.479648 0.000000 16 H 3.858846 2.134294 1.081335 3.097704 1.804427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526501 2.1420265 1.5921188 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9965072715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717726346759E-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 0.000339347 0.000303387 0.000040377 2 6 0.000339466 -0.000303151 0.000040280 3 1 -0.000226784 -0.000206836 -0.000379869 4 1 0.000284014 -0.000202125 0.000380840 5 1 0.000283918 0.000202174 0.000380931 6 1 -0.000226887 0.000206832 -0.000379779 7 6 -0.000098767 -0.000029381 -0.000109632 8 6 -0.000258732 0.000025295 0.000076733 9 1 -0.000007088 0.000004087 -0.000036921 10 1 -0.000007790 -0.000001876 -0.000006430 11 1 -0.000024084 -0.000004918 0.000034794 12 6 -0.000258939 -0.000025615 0.000077036 13 6 -0.000098682 0.000029422 -0.000109834 14 1 -0.000024072 0.000004968 0.000035008 15 1 -0.000007803 0.000001884 -0.000006400 16 1 -0.000007118 -0.000004146 -0.000037136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380931 RMS 0.000184102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511979748 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169933 0.664436 -0.426338 2 6 0 2.170290 -0.663010 -0.426572 3 1 0 2.815054 1.262727 0.201701 4 1 0 1.517359 1.258421 -1.053147 5 1 0 1.518033 -1.257124 -1.053589 6 1 0 2.815730 -1.261176 0.201257 7 6 0 -0.815168 1.505044 0.645404 8 6 0 -1.458943 0.733611 -0.234295 9 1 0 -0.213767 1.117242 1.456037 10 1 0 -0.842184 2.584310 0.614218 11 1 0 -2.050120 1.184079 -1.037617 12 6 0 -1.458459 -0.734645 -0.234175 13 6 0 -0.814060 -1.505510 0.645565 14 1 0 -2.049441 -1.185633 -1.037350 15 1 0 -0.840365 -2.584798 0.614555 16 1 0 -0.212806 -1.117178 1.456054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327446 0.000000 3 H 1.081002 2.125773 0.000000 4 H 1.082386 2.123867 1.805179 0.000000 5 H 2.123867 1.082386 3.099623 2.515545 0.000000 6 H 2.125773 1.081002 2.523904 3.099624 1.805179 7 C 3.281171 3.842206 3.665255 2.895959 3.994994 8 C 3.634613 3.893437 4.328637 3.131185 3.673780 9 H 3.070895 3.520971 3.281506 3.051677 3.864579 10 H 3.720420 4.550091 3.910516 3.178919 4.807163 11 H 4.295643 4.647255 5.021156 3.568288 4.323361 12 C 3.893531 3.634552 4.737340 3.674033 3.131123 13 C 3.842116 3.281102 4.585915 3.995053 2.896115 14 H 4.647495 4.295615 5.585071 4.323854 3.568227 15 H 4.550042 3.720384 5.323155 4.807330 3.179224 16 H 3.520653 3.070781 4.050344 3.864328 3.051836 6 7 8 9 10 6 H 0.000000 7 C 4.586138 0.000000 8 C 4.737269 1.335449 0.000000 9 H 4.050827 1.081296 2.134211 0.000000 10 H 5.323405 1.080054 2.127311 1.804399 0.000000 11 H 5.584853 2.112034 1.094413 3.097576 2.479579 12 C 4.328456 2.490721 1.468256 2.799207 3.480664 13 C 3.665036 3.010554 2.490720 2.809990 4.090036 14 H 5.020930 3.405119 2.162657 3.858745 4.289244 15 H 3.910221 4.090036 3.480664 3.847832 5.169108 16 H 3.281355 2.809990 2.799207 2.234420 3.847833 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 C 3.405119 1.335449 0.000000 14 H 2.369713 1.094413 2.112034 0.000000 15 H 4.289245 2.127311 1.080054 2.479580 0.000000 16 H 3.858744 2.134211 1.081296 3.097576 1.804400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0528040 2.1429878 1.5926288 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0100724749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717706775186E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343166 0.000000872 0.000033663 2 6 0.000343135 -0.000000630 0.000033686 3 1 0.000092331 -0.000000640 -0.000065775 4 1 -0.000034315 -0.000001097 0.000071058 5 1 -0.000034320 0.000001060 0.000071063 6 1 0.000092326 0.000000718 -0.000065772 7 6 -0.000086470 -0.000000136 -0.000084952 8 6 -0.000275848 0.000000122 0.000054724 9 1 0.000007289 0.000000125 -0.000017951 10 1 -0.000008166 0.000000023 -0.000006371 11 1 -0.000037884 -0.000000047 0.000015539 12 6 -0.000276130 -0.000000306 0.000054940 13 6 -0.000086321 0.000000064 -0.000085089 14 1 -0.000037977 0.000000023 0.000015612 15 1 -0.000008189 -0.000000030 -0.000006356 16 1 0.000007373 -0.000000124 -0.000018019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343166 RMS 0.000098742 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 = 0.0006870085 Magnitude of analytic gradient = 0.0006841076 Magnitude of difference = 0.0000079535 Angle between gradients (degrees)= 0.6189 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822297664 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.66670 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184914 0.664434 -0.425037 2 6 0 2.185269 -0.662997 -0.425270 3 1 0 2.859782 1.262788 0.172507 4 1 0 1.502762 1.258262 -1.021492 5 1 0 1.503434 -1.256981 -1.021932 6 1 0 2.860456 -1.261200 0.172065 7 6 0 -0.818909 1.505047 0.641768 8 6 0 -1.471024 0.733611 -0.231803 9 1 0 -0.209826 1.117299 1.446774 10 1 0 -0.846395 2.584328 0.610962 11 1 0 -2.069942 1.184067 -1.029450 12 6 0 -1.470555 -0.734653 -0.231672 13 6 0 -0.817793 -1.505516 0.641921 14 1 0 -2.069319 -1.185633 -1.029139 15 1 0 -0.844590 -2.584819 0.611309 16 1 0 -0.208814 -1.117234 1.446750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327431 0.000000 3 H 1.081912 2.126253 0.000000 4 H 1.083384 2.124272 1.807528 0.000000 5 H 2.124272 1.083384 3.100903 2.515243 0.000000 6 H 2.126254 1.081912 2.523988 3.100903 1.807527 7 C 3.296612 3.855394 3.716404 2.866617 3.973660 8 C 3.661694 3.918727 4.381708 3.121261 3.665264 9 H 3.073035 3.522851 3.326772 3.007518 3.829749 10 H 3.734718 4.561785 3.959098 3.153077 4.789958 11 H 4.328872 4.677980 5.074749 3.573484 4.327562 12 C 3.918837 3.661647 4.785911 3.665533 3.121209 13 C 3.855299 3.296531 4.626922 3.973712 2.866753 14 H 4.678267 4.328894 5.633361 4.328099 3.573473 15 H 4.561749 3.734695 5.359011 4.790133 3.153387 16 H 3.522479 3.072853 4.087112 3.829451 3.007610 6 7 8 9 10 6 H 0.000000 7 C 4.627145 0.000000 8 C 4.785823 1.335475 0.000000 9 H 4.087637 1.081372 2.134351 0.000000 10 H 5.359241 1.080070 2.127337 1.804432 0.000000 11 H 5.633098 2.112127 1.094465 3.097769 2.479667 12 C 4.381542 2.490742 1.468264 2.799347 3.480695 13 C 3.716178 3.010563 2.490741 2.810083 4.090061 14 H 5.074573 3.405174 2.162683 3.858931 4.289298 15 H 3.958822 4.090060 3.480695 3.847935 5.169147 16 H 3.326555 2.810084 2.799347 2.234534 3.847936 11 12 13 14 15 11 H 0.000000 12 C 2.162683 0.000000 13 C 3.405174 1.335475 0.000000 14 H 2.369699 1.094466 2.112128 0.000000 15 H 4.289298 2.127337 1.080070 2.479668 0.000000 16 H 3.858931 2.134352 1.081373 3.097771 1.804433 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650775 2.1183503 1.5771246 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8713723941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717016481462E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326425 0.000305757 0.000037223 2 6 0.000326554 -0.000305531 0.000037125 3 1 -0.000252924 -0.000208920 -0.000366458 4 1 0.000307319 -0.000203213 0.000365852 5 1 0.000307223 0.000203276 0.000365938 6 1 -0.000253027 0.000208898 -0.000366368 7 6 -0.000099147 -0.000028129 -0.000102663 8 6 -0.000243948 0.000024341 0.000073408 9 1 -0.000007872 0.000003785 -0.000034240 10 1 -0.000007718 -0.000001759 -0.000006097 11 1 -0.000022012 -0.000004650 0.000032851 12 6 -0.000244210 -0.000024702 0.000073808 13 6 -0.000099027 0.000028215 -0.000102932 14 1 -0.000021989 0.000004721 0.000033132 15 1 -0.000007733 0.000001771 -0.000006059 16 1 -0.000007916 -0.000003859 -0.000034521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366458 RMS 0.000182873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553178698 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184369 0.664434 -0.424952 2 6 0 2.184724 -0.662998 -0.425185 3 1 0 2.860142 1.262775 0.169938 4 1 0 1.501334 1.258241 -1.018799 5 1 0 1.502006 -1.256962 -1.019239 6 1 0 2.860817 -1.261186 0.169496 7 6 0 -0.818865 1.505046 0.641878 8 6 0 -1.470485 0.733612 -0.232011 9 1 0 -0.210287 1.117299 1.447217 10 1 0 -0.846317 2.584328 0.611049 11 1 0 -2.068934 1.184069 -1.029958 12 6 0 -1.470016 -0.734653 -0.231880 13 6 0 -0.817750 -1.505514 0.642033 14 1 0 -2.068308 -1.185635 -1.029649 15 1 0 -0.844512 -2.584819 0.611396 16 1 0 -0.209278 -1.117235 1.447195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327432 0.000000 3 H 1.081007 2.125785 0.000000 4 H 1.082496 2.123808 1.805403 0.000000 5 H 2.123808 1.082496 3.099637 2.515203 0.000000 6 H 2.125785 1.081007 2.523961 3.099637 1.805402 7 C 3.296084 3.854943 3.717058 2.863929 3.971705 8 C 3.660597 3.917702 4.381314 3.118650 3.663034 9 H 3.073188 3.522985 3.328685 3.005120 3.827855 10 H 3.734213 4.561372 3.959662 3.150615 4.788316 11 H 4.327429 4.676646 5.073632 3.571056 4.325548 12 C 3.917812 3.660549 4.785545 3.663302 3.118598 13 C 3.854848 3.296004 4.627439 3.971757 2.864065 14 H 4.676930 4.327448 5.632348 4.326083 3.571042 15 H 4.561335 3.734189 5.359415 4.788490 3.150923 16 H 3.522616 3.073009 4.088664 3.827559 3.005215 6 7 8 9 10 6 H 0.000000 7 C 4.627661 0.000000 8 C 4.785458 1.335440 0.000000 9 H 4.089186 1.081335 2.134273 0.000000 10 H 5.359644 1.080071 2.127319 1.804407 0.000000 11 H 5.632088 2.112045 1.094428 3.097649 2.479601 12 C 4.381147 2.490723 1.468265 2.799288 3.480685 13 C 3.716833 3.010560 2.490723 2.810069 4.090059 14 H 5.073454 3.405124 2.162667 3.858836 4.289262 15 H 3.959386 4.090059 3.480685 3.847924 5.169148 16 H 3.328471 2.810069 2.799288 2.234534 3.847925 11 12 13 14 15 11 H 0.000000 12 C 2.162667 0.000000 13 C 3.405125 1.335440 0.000000 14 H 2.369704 1.094428 2.112045 0.000000 15 H 4.289263 2.127319 1.080071 2.479601 0.000000 16 H 3.858836 2.134273 1.081336 3.097649 1.804408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652080 2.1193591 1.5776661 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8854068371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716996755511E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330253 0.000001117 0.000029322 2 6 0.000330230 -0.000000886 0.000029343 3 1 0.000084064 -0.000000829 -0.000065655 4 1 -0.000028181 -0.000001217 0.000070063 5 1 -0.000028184 0.000001183 0.000070066 6 1 0.000084060 0.000000903 -0.000065652 7 6 -0.000087576 0.000000002 -0.000078150 8 6 -0.000260829 0.000000158 0.000052256 9 1 0.000005746 0.000000163 -0.000016506 10 1 -0.000008099 0.000000035 -0.000005948 11 1 -0.000035264 -0.000000048 0.000014538 12 6 -0.000261192 -0.000000330 0.000052538 13 6 -0.000087373 -0.000000073 -0.000078329 14 1 -0.000035383 0.000000026 0.000014635 15 1 -0.000008129 -0.000000042 -0.000005927 16 1 0.000005854 -0.000000162 -0.000016595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330253 RMS 0.000094322 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 = 0.0006568106 Magnitude of analytic gradient = 0.0006534798 Magnitude of difference = 0.0000090812 Angle between gradients (degrees)= 0.7389 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856206087 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 9.92787 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199746 0.664432 -0.423859 2 6 0 2.200101 -0.662985 -0.424092 3 1 0 2.903096 1.262830 0.139787 4 1 0 1.489325 1.258094 -0.986659 5 1 0 1.489996 -1.256830 -0.987098 6 1 0 2.903770 -1.261205 0.139345 7 6 0 -0.822992 1.505053 0.638429 8 6 0 -1.482581 0.733613 -0.229491 9 1 0 -0.207170 1.117372 1.438367 10 1 0 -0.850852 2.584351 0.607923 11 1 0 -2.088378 1.184058 -1.021949 12 6 0 -1.482131 -0.734662 -0.229345 13 6 0 -0.821866 -1.505525 0.638573 14 1 0 -2.087830 -1.185636 -1.021578 15 1 0 -0.849066 -2.584846 0.608283 16 1 0 -0.206091 -1.117307 1.438288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327417 0.000000 3 H 1.081887 2.126247 0.000000 4 H 1.083456 2.124201 1.807664 0.000000 5 H 2.124201 1.083456 3.100873 2.514925 0.000000 6 H 2.126247 1.081887 2.524036 3.100872 1.807664 7 C 3.312408 3.868905 3.767101 2.837024 3.952246 8 C 3.688102 3.943412 4.432899 3.111367 3.656780 9 H 3.076733 3.526099 3.373607 2.962878 3.794745 10 H 3.749242 4.573681 4.007206 3.126991 4.772665 11 H 4.360703 4.707446 5.125490 3.578643 4.331733 12 C 3.943541 3.688074 4.832851 3.657069 3.111332 13 C 3.868800 3.312312 4.667753 3.952287 2.837139 14 H 4.707794 4.360792 5.679181 4.332329 3.578701 15 H 4.573661 3.749235 5.394703 4.772850 3.127311 16 H 3.525654 3.076463 4.125312 3.794382 2.962883 6 7 8 9 10 6 H 0.000000 7 C 4.667978 0.000000 8 C 4.832744 1.335463 0.000000 9 H 4.125898 1.081404 2.134407 0.000000 10 H 5.394910 1.080088 2.127339 1.804437 0.000000 11 H 5.678861 2.112130 1.094478 3.097829 2.479671 12 C 4.432754 2.490746 1.468275 2.799432 3.480715 13 C 3.766866 3.010578 2.490746 2.810179 4.090093 14 H 5.125380 3.405179 2.162694 3.859023 4.289311 15 H 4.006956 4.090093 3.480715 3.848049 5.169197 16 H 3.373306 2.810180 2.799432 2.234679 3.848051 11 12 13 14 15 11 H 0.000000 12 C 2.162694 0.000000 13 C 3.405179 1.335463 0.000000 14 H 2.369694 1.094478 2.112131 0.000000 15 H 4.289311 2.127339 1.080088 2.479672 0.000000 16 H 3.859023 2.134408 1.081405 3.097831 1.804438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772975 2.0943876 1.5619991 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7427864601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716346312865E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316469 0.000295000 0.000029964 2 6 0.000316621 -0.000294781 0.000029861 3 1 -0.000264390 -0.000201931 -0.000337311 4 1 0.000316270 -0.000195513 0.000335092 5 1 0.000316173 0.000195577 0.000335157 6 1 -0.000264493 0.000201903 -0.000337234 7 6 -0.000102651 -0.000025477 -0.000090425 8 6 -0.000228813 0.000022088 0.000068437 9 1 -0.000008635 0.000003293 -0.000030058 10 1 -0.000007969 -0.000001572 -0.000005435 11 1 -0.000020148 -0.000004146 0.000029599 12 6 -0.000229147 -0.000022504 0.000068960 13 6 -0.000102493 0.000025618 -0.000090769 14 1 -0.000020112 0.000004241 0.000029965 15 1 -0.000007987 0.000001588 -0.000005385 16 1 -0.000008697 -0.000003384 -0.000030418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337311 RMS 0.000175889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580099157 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199190 0.664432 -0.423763 2 6 0 2.199545 -0.662986 -0.423995 3 1 0 2.903416 1.262817 0.137121 4 1 0 1.487920 1.258078 -0.983854 5 1 0 1.488591 -1.256816 -0.984293 6 1 0 2.904090 -1.261191 0.136679 7 6 0 -0.822941 1.505053 0.638537 8 6 0 -1.482039 0.733614 -0.229708 9 1 0 -0.207621 1.117374 1.438819 10 1 0 -0.850766 2.584352 0.608004 11 1 0 -2.087371 1.184061 -1.022475 12 6 0 -1.481588 -0.734662 -0.229563 13 6 0 -0.821816 -1.505524 0.638682 14 1 0 -2.086819 -1.185638 -1.022107 15 1 0 -0.848978 -2.584847 0.608364 16 1 0 -0.206546 -1.117309 1.438743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327418 0.000000 3 H 1.081013 2.125794 0.000000 4 H 1.082600 2.123756 1.805612 0.000000 5 H 2.123756 1.082600 3.099653 2.514894 0.000000 6 H 2.125794 1.081013 2.524008 3.099653 1.805612 7 C 3.311858 3.868435 3.767736 2.834295 3.950275 8 C 3.686990 3.942372 4.432475 3.108771 3.654566 9 H 3.076867 3.526217 3.375519 2.960406 3.792807 10 H 3.748716 4.573251 4.007751 3.124495 4.771014 11 H 4.359252 4.706103 5.124336 3.576266 4.329762 12 C 3.942500 3.686961 4.832457 3.654853 3.108734 13 C 3.868330 3.311763 4.668258 3.950316 2.834411 14 H 4.706447 4.359336 5.678132 4.330354 3.576318 15 H 4.573230 3.748707 5.395095 4.771197 3.124812 16 H 3.525776 3.076601 4.126874 3.792447 2.960415 6 7 8 9 10 6 H 0.000000 7 C 4.668482 0.000000 8 C 4.832350 1.335432 0.000000 9 H 4.127455 1.081371 2.134337 0.000000 10 H 5.395303 1.080090 2.127322 1.804415 0.000000 11 H 5.677814 2.112056 1.094444 3.097721 2.479610 12 C 4.432329 2.490730 1.468276 2.799380 3.480705 13 C 3.767503 3.010577 2.490730 2.810169 4.090094 14 H 5.124223 3.405134 2.162679 3.858938 4.289278 15 H 4.007502 4.090094 3.480705 3.848043 5.169199 16 H 3.375222 2.810170 2.799380 2.234684 3.848044 11 12 13 14 15 11 H 0.000000 12 C 2.162679 0.000000 13 C 3.405135 1.335432 0.000000 14 H 2.369698 1.094444 2.112056 0.000000 15 H 4.289279 2.127322 1.080090 2.479611 0.000000 16 H 3.858938 2.134338 1.081372 3.097721 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774177 2.0953965 1.5625435 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7567113749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716328106954E-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 0.000320075 0.000001289 0.000021423 2 6 0.000320073 -0.000001069 0.000021421 3 1 0.000074615 -0.000000961 -0.000062773 4 1 -0.000020438 -0.000001253 0.000065768 5 1 -0.000020438 0.000001224 0.000065768 6 1 0.000074614 0.000001027 -0.000062773 7 6 -0.000092622 0.000000073 -0.000067276 8 6 -0.000244513 0.000000166 0.000049208 9 1 0.000003518 0.000000180 -0.000014382 10 1 -0.000008355 0.000000040 -0.000005192 11 1 -0.000032153 -0.000000042 0.000013132 12 6 -0.000244975 -0.000000328 0.000049579 13 6 -0.000092359 -0.000000144 -0.000067501 14 1 -0.000032305 0.000000023 0.000013257 15 1 -0.000008392 -0.000000046 -0.000005163 16 1 0.000003655 -0.000000180 -0.000014496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320075 RMS 0.000089937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000283 Magnitude of corrector gradient = 0.0006263723 Magnitude of analytic gradient = 0.0006231014 Magnitude of difference = 0.0000093279 Angle between gradients (degrees)= 0.8012 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.873022137 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 10.18896 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.215224 0.664430 -0.423026 2 6 0 2.215579 -0.662973 -0.423259 3 1 0 2.944361 1.262864 0.106682 4 1 0 1.479241 1.257952 -0.952176 5 1 0 1.479914 -1.256703 -0.952617 6 1 0 2.945036 -1.261203 0.106238 7 6 0 -0.827690 1.505060 0.635437 8 6 0 -1.494172 0.733615 -0.227177 9 1 0 -0.205754 1.117455 1.430702 10 1 0 -0.855855 2.584375 0.605164 11 1 0 -2.106266 1.184053 -1.014802 12 6 0 -1.493749 -0.734672 -0.227010 13 6 0 -0.826549 -1.505535 0.635569 14 1 0 -2.105820 -1.185642 -1.014349 15 1 0 -0.854092 -2.584874 0.605544 16 1 0 -0.204582 -1.117390 1.430548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327404 0.000000 3 H 1.081829 2.126219 0.000000 4 H 1.083484 2.124123 1.807700 0.000000 5 H 2.124123 1.083484 3.100796 2.514655 0.000000 6 H 2.126219 1.081829 2.524066 3.100796 1.807700 7 C 3.329614 3.883644 3.816623 2.811318 3.933737 8 C 3.715207 3.968773 4.482426 3.105115 3.651413 9 H 3.082640 3.531281 3.420145 2.921823 3.762753 10 H 3.764955 4.586571 4.054197 3.104413 4.757770 11 H 4.392662 4.737064 5.174241 3.586815 4.338415 12 C 3.968928 3.715208 4.878352 3.651723 3.105108 13 C 3.883524 3.329500 4.707814 3.933759 2.811410 14 H 4.737494 4.392842 5.723305 4.339087 3.586970 15 H 4.586571 3.764973 5.429751 4.757966 3.104753 16 H 3.530733 3.082251 4.163420 3.762297 2.921714 6 7 8 9 10 6 H 0.000000 7 C 4.708049 0.000000 8 C 4.878220 1.335450 0.000000 9 H 4.164096 1.081429 2.134460 0.000000 10 H 5.429933 1.080107 2.127335 1.804439 0.000000 11 H 5.722906 2.112129 1.094489 3.097881 2.479661 12 C 4.482310 2.490752 1.468287 2.799520 3.480732 13 C 3.816379 3.010595 2.490752 2.810285 4.090129 14 H 5.174222 3.405185 2.162706 3.859116 4.289319 15 H 4.053984 4.090128 3.480732 3.848177 5.169249 16 H 3.419733 2.810286 2.799521 2.234846 3.848179 11 12 13 14 15 11 H 0.000000 12 C 2.162706 0.000000 13 C 3.405185 1.335451 0.000000 14 H 2.369695 1.094489 2.112130 0.000000 15 H 4.289320 2.127335 1.080107 2.479662 0.000000 16 H 3.859116 2.134461 1.081430 3.097884 1.804440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889469 2.0696635 1.5465262 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6058220098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715724313191E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 0.000306046 0.000273000 0.000020251 2 6 0.000306254 -0.000272789 0.000020130 3 1 -0.000260474 -0.000187040 -0.000297116 4 1 0.000309836 -0.000180451 0.000293734 5 1 0.000309726 0.000180488 0.000293760 6 1 -0.000260586 0.000187031 -0.000297069 7 6 -0.000106826 -0.000021838 -0.000074770 8 6 -0.000212511 0.000018887 0.000061879 9 1 -0.000009182 0.000002690 -0.000024984 10 1 -0.000008329 -0.000001347 -0.000004550 11 1 -0.000018412 -0.000003482 0.000025415 12 6 -0.000212944 -0.000019368 0.000062558 13 6 -0.000106623 0.000022045 -0.000075197 14 1 -0.000018363 0.000003606 0.000025883 15 1 -0.000008350 0.000001368 -0.000004484 16 1 -0.000009262 -0.000002801 -0.000025439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309836 RMS 0.000163728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587980675 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214683 0.664431 -0.422917 2 6 0 2.215039 -0.662974 -0.423151 3 1 0 2.944659 1.262851 0.103991 4 1 0 1.477890 1.257940 -0.949326 5 1 0 1.478563 -1.256693 -0.949768 6 1 0 2.945334 -1.261189 0.103547 7 6 0 -0.827630 1.505061 0.635531 8 6 0 -1.493658 0.733616 -0.227392 9 1 0 -0.206161 1.117460 1.431127 10 1 0 -0.855760 2.584378 0.605228 11 1 0 -2.105321 1.184055 -1.015311 12 6 0 -1.493233 -0.734672 -0.227225 13 6 0 -0.826490 -1.505536 0.635664 14 1 0 -2.104869 -1.185643 -1.014861 15 1 0 -0.853996 -2.584876 0.605607 16 1 0 -0.204994 -1.117395 1.430976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327404 0.000000 3 H 1.081019 2.125800 0.000000 4 H 1.082693 2.123713 1.805800 0.000000 5 H 2.123714 1.082693 3.099669 2.514633 0.000000 6 H 2.125800 1.081020 2.524040 3.099668 1.805799 7 C 3.329060 3.883170 3.817245 2.808605 3.931791 8 C 3.714137 3.967772 4.482026 3.102612 3.649281 9 H 3.082726 3.531359 3.422001 2.919300 3.760791 10 H 3.764426 4.586138 4.054732 3.101934 4.756143 11 H 4.391284 4.735786 5.173136 3.584579 4.336561 12 C 3.967925 3.714136 4.877980 3.649589 3.102603 13 C 3.883051 3.328948 4.708312 3.931813 2.808697 14 H 4.736212 4.391459 5.722297 4.337229 3.584727 15 H 4.586137 3.764442 5.430138 4.756337 3.102272 16 H 3.530816 3.082344 4.164945 3.760339 2.919197 6 7 8 9 10 6 H 0.000000 7 C 4.708545 0.000000 8 C 4.877849 1.335424 0.000000 9 H 4.165616 1.081402 2.134401 0.000000 10 H 5.430321 1.080108 2.127320 1.804421 0.000000 11 H 5.721903 2.112065 1.094461 3.097790 2.479608 12 C 4.481909 2.490739 1.468288 2.799478 3.480724 13 C 3.817002 3.010597 2.490739 2.810281 4.090132 14 H 5.173113 3.405146 2.162693 3.859045 4.289291 15 H 4.054519 4.090131 3.480724 3.848176 5.169254 16 H 3.421595 2.810281 2.799478 2.234854 3.848178 11 12 13 14 15 11 H 0.000000 12 C 2.162693 0.000000 13 C 3.405147 1.335424 0.000000 14 H 2.369698 1.094461 2.112065 0.000000 15 H 4.289292 2.127320 1.080108 2.479608 0.000000 16 H 3.859045 2.134401 1.081403 3.097790 1.804422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890697 2.0706275 1.5470465 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6191045929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715708811514E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309345 0.000001369 0.000011823 2 6 0.000309384 -0.000001161 0.000011770 3 1 0.000064884 -0.000001016 -0.000057740 4 1 -0.000012549 -0.000001212 0.000059119 5 1 -0.000012542 0.000001188 0.000059110 6 1 0.000064890 0.000001075 -0.000057748 7 6 -0.000098886 0.000000068 -0.000053987 8 6 -0.000226280 0.000000151 0.000045338 9 1 0.000001009 0.000000176 -0.000011845 10 1 -0.000008721 0.000000037 -0.000004222 11 1 -0.000028667 -0.000000031 0.000011417 12 6 -0.000226867 -0.000000301 0.000045820 13 6 -0.000098555 -0.000000137 -0.000054259 14 1 -0.000028859 0.000000014 0.000011578 15 1 -0.000008768 -0.000000043 -0.000004184 16 1 0.000001182 -0.000000176 -0.000011990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309384 RMS 0.000085228 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 = 0.0005932643 Magnitude of analytic gradient = 0.0005904767 Magnitude of difference = 0.0000087790 Angle between gradients (degrees)= 0.8059 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868997871 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.44998 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.231464 0.664430 -0.422625 2 6 0 2.231823 -0.662962 -0.422864 3 1 0 2.983543 1.262887 0.073781 4 1 0 1.472755 1.257838 -0.918776 5 1 0 1.473436 -1.256602 -0.919228 6 1 0 2.984226 -1.261191 0.073328 7 6 0 -0.833134 1.505065 0.632903 8 6 0 -1.505784 0.733617 -0.224887 9 1 0 -0.205823 1.117541 1.424000 10 1 0 -0.861529 2.584397 0.602796 11 1 0 -2.123462 1.184051 -1.008156 12 6 0 -1.505397 -0.734682 -0.224690 13 6 0 -0.831973 -1.505544 0.633019 14 1 0 -2.123158 -1.185651 -1.007586 15 1 0 -0.859801 -2.584899 0.603205 16 1 0 -0.204523 -1.117476 1.423742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327391 0.000000 3 H 1.081755 2.126178 0.000000 4 H 1.083484 2.124049 1.807671 0.000000 5 H 2.124049 1.083484 3.100696 2.514440 0.000000 6 H 2.126179 1.081756 2.524079 3.100697 1.807671 7 C 3.348517 3.899864 3.865009 2.790332 3.918696 8 C 3.743115 3.994913 4.530274 3.102899 3.649498 9 H 3.091229 3.538815 3.466449 2.885464 3.734593 10 H 3.782112 4.600668 4.100101 3.086069 4.745724 11 H 4.424730 4.766815 5.220949 3.598084 4.347686 12 C 3.995099 3.743157 4.922393 3.649833 3.102939 13 C 3.899719 3.348384 4.747117 3.918688 2.790403 14 H 4.767359 4.425038 5.765683 4.348462 3.598379 15 H 4.600694 3.782168 5.464160 4.745932 3.086449 16 H 3.538120 3.090682 4.201463 3.734001 2.885206 6 7 8 9 10 6 H 0.000000 7 C 4.747371 0.000000 8 C 4.922233 1.335437 0.000000 9 H 4.202272 1.081448 2.134508 0.000000 10 H 5.464313 1.080126 2.127325 1.804438 0.000000 11 H 5.765179 2.112125 1.094499 3.097926 2.479639 12 C 4.530203 2.490756 1.468299 2.799607 3.480745 13 C 3.864755 3.010608 2.490756 2.810389 4.090159 14 H 5.221059 3.405190 2.162721 3.859207 4.289325 15 H 4.099940 4.090159 3.480745 3.848305 5.169297 16 H 3.465890 2.810391 2.799607 2.235017 3.848308 11 12 13 14 15 11 H 0.000000 12 C 2.162721 0.000000 13 C 3.405190 1.335437 0.000000 14 H 2.369703 1.094500 2.112126 0.000000 15 H 4.289326 2.127325 1.080126 2.479640 0.000000 16 H 3.859207 2.134510 1.081449 3.097929 1.804440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997409 2.0440204 1.5306471 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4579906412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= 0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000270 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715155494366E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292393 0.000245666 0.000010194 2 6 0.000292701 -0.000245470 0.000010037 3 1 -0.000246356 -0.000168267 -0.000253917 4 1 0.000292988 -0.000162079 0.000249993 5 1 0.000292841 0.000162052 0.000249960 6 1 -0.000246498 0.000168314 -0.000253922 7 6 -0.000109363 -0.000017626 -0.000057957 8 6 -0.000194776 0.000015134 0.000054027 9 1 -0.000009337 0.000002054 -0.000019640 10 1 -0.000008590 -0.000001101 -0.000003585 11 1 -0.000016785 -0.000002740 0.000020750 12 6 -0.000195343 -0.000015686 0.000054903 13 6 -0.000109098 0.000017911 -0.000058478 14 1 -0.000016729 0.000002896 0.000021339 15 1 -0.000008620 0.000001127 -0.000003498 16 1 -0.000009430 -0.000002186 -0.000020205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292988 RMS 0.000148922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573565930 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.230962 0.664430 -0.422509 2 6 0 2.231321 -0.662962 -0.422748 3 1 0 2.983819 1.262876 0.071139 4 1 0 1.471502 1.257830 -0.915959 5 1 0 1.472183 -1.256596 -0.916412 6 1 0 2.984501 -1.261179 0.070686 7 6 0 -0.833066 1.505067 0.632978 8 6 0 -1.505320 0.733618 -0.225088 9 1 0 -0.206167 1.117547 1.424376 10 1 0 -0.861430 2.584401 0.602840 11 1 0 -2.122620 1.184053 -1.008623 12 6 0 -1.504931 -0.734682 -0.224892 13 6 0 -0.831905 -1.505546 0.633094 14 1 0 -2.122310 -1.185652 -1.008057 15 1 0 -0.859699 -2.584903 0.603248 16 1 0 -0.204874 -1.117482 1.424122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327392 0.000000 3 H 1.081027 2.125801 0.000000 4 H 1.082772 2.123682 1.805960 0.000000 5 H 2.123682 1.082773 3.099684 2.514427 0.000000 6 H 2.125801 1.081027 2.524055 3.099684 1.805959 7 C 3.347983 3.899407 3.865608 2.787717 3.916831 8 C 3.742134 3.993994 4.529926 3.100576 3.647520 9 H 3.091262 3.538846 3.468196 2.882953 3.732653 10 H 3.781603 4.600250 4.100618 3.083685 4.744168 11 H 4.423485 4.765660 5.219944 3.596074 4.346019 12 C 3.994179 3.742175 4.922067 3.647853 3.100613 13 C 3.899263 3.347851 4.747600 3.916822 2.787789 14 H 4.766198 4.423787 5.764764 4.346788 3.596360 15 H 4.600275 3.781657 5.464538 4.744374 3.084062 16 H 3.538157 3.090722 4.202907 3.732067 2.882702 6 7 8 9 10 6 H 0.000000 7 C 4.747853 0.000000 8 C 4.921909 1.335416 0.000000 9 H 4.203710 1.081427 2.134462 0.000000 10 H 5.464692 1.080127 2.127312 1.804425 0.000000 11 H 5.764265 2.112073 1.094477 3.097854 2.479595 12 C 4.529853 2.490746 1.468300 2.799575 3.480739 13 C 3.865356 3.010613 2.490746 2.810390 4.090165 14 H 5.220049 3.405160 2.162710 3.859152 4.289302 15 H 4.100457 4.090164 3.480739 3.848310 5.169304 16 H 3.467644 2.810391 2.799575 2.235029 3.848312 11 12 13 14 15 11 H 0.000000 12 C 2.162710 0.000000 13 C 3.405161 1.335415 0.000000 14 H 2.369705 1.094477 2.112073 0.000000 15 H 4.289303 2.127312 1.080127 2.479595 0.000000 16 H 3.859153 2.134462 1.081428 3.097854 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998711 2.0449000 1.5311208 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4702090889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715142943219E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-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 0.000295414 0.000001332 0.000002539 2 6 0.000295516 -0.000001143 0.000002400 3 1 0.000055731 -0.000000980 -0.000051645 4 1 -0.000005807 -0.000001100 0.000051535 5 1 -0.000005789 0.000001079 0.000051511 6 1 0.000055747 0.000001033 -0.000051667 7 6 -0.000103749 0.000000013 -0.000040289 8 6 -0.000206089 0.000000122 0.000040628 9 1 -0.000001369 0.000000155 -0.000009221 10 1 -0.000008989 0.000000029 -0.000003196 11 1 -0.000025000 -0.000000019 0.000009551 12 6 -0.000206843 -0.000000260 0.000041260 13 6 -0.000103332 -0.000000074 -0.000040616 14 1 -0.000025245 0.000000003 0.000009759 15 1 -0.000009049 -0.000000034 -0.000003144 16 1 -0.000001148 -0.000000155 -0.000009405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295516 RMS 0.000079932 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 = 0.0005558804 Magnitude of analytic gradient = 0.0005537856 Magnitude of difference = 0.0000076841 Angle between gradients (degrees)= 0.7635 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854701507 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.71099 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248423 0.664430 -0.422681 2 6 0 2.248791 -0.662951 -0.422931 3 1 0 3.020766 1.262904 0.041385 4 1 0 1.469641 1.257749 -0.886773 5 1 0 1.470339 -1.256527 -0.887250 6 1 0 3.021465 -1.261173 0.040909 7 6 0 -0.839342 1.505065 0.630884 8 6 0 -1.517349 0.733620 -0.222658 9 1 0 -0.207459 1.117622 1.418391 10 1 0 -0.867896 2.584414 0.600879 11 1 0 -2.139826 1.184054 -1.002133 12 6 0 -1.517015 -0.734692 -0.222417 13 6 0 -0.838151 -1.505547 0.630978 14 1 0 -2.139724 -1.185666 -1.001395 15 1 0 -0.866215 -2.584919 0.601331 16 1 0 -0.205978 -1.117557 1.417985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327381 0.000000 3 H 1.081685 2.126136 0.000000 4 H 1.083472 2.123986 1.807621 0.000000 5 H 2.123985 1.083472 3.100600 2.514276 0.000000 6 H 2.126137 1.081685 2.524077 3.100601 1.807621 7 C 3.369119 3.917574 3.912363 2.774139 3.907140 8 C 3.771716 4.021733 4.576500 3.104492 3.650842 9 H 3.102626 3.548813 3.512647 2.854133 3.710468 10 H 3.800719 4.615984 4.145011 3.072007 4.736528 11 H 4.456737 4.796547 5.265630 3.612062 4.359235 12 C 4.021961 3.771823 4.965021 3.651205 3.104609 13 C 3.917389 3.368962 4.785727 3.907080 2.774195 14 H 4.797250 4.457232 5.806337 4.360152 3.612563 15 H 4.616042 3.800834 5.497991 4.736748 3.072456 16 H 3.547903 3.101859 4.239516 3.709674 2.853675 6 7 8 9 10 6 H 0.000000 7 C 4.786019 0.000000 8 C 4.964827 1.335424 0.000000 9 H 4.240528 1.081459 2.134552 0.000000 10 H 5.498112 1.080144 2.127309 1.804434 0.000000 11 H 5.805687 2.112120 1.094509 3.097965 2.479609 12 C 4.576497 2.490757 1.468311 2.799688 3.480752 13 C 3.912102 3.010612 2.490757 2.810482 4.090180 14 H 5.265926 3.405196 2.162739 3.859294 4.289328 15 H 4.144929 4.090179 3.480752 3.848423 5.169334 16 H 3.511887 2.810484 2.799689 2.235180 3.848426 11 12 13 14 15 11 H 0.000000 12 C 2.162738 0.000000 13 C 3.405196 1.335424 0.000000 14 H 2.369720 1.094510 2.112122 0.000000 15 H 4.289329 2.127309 1.080144 2.479610 0.000000 16 H 3.859294 2.134554 1.081461 3.097969 1.804436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095207 2.0175785 1.5144354 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2992987150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 -0.000243 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714641083662E-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=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274202 0.000219003 0.000001587 2 6 0.000274676 -0.000218833 0.000001365 3 1 -0.000228993 -0.000149800 -0.000214384 4 1 0.000272543 -0.000144399 0.000210415 5 1 0.000272327 0.000144262 0.000210301 6 1 -0.000229197 0.000149947 -0.000214464 7 6 -0.000108923 -0.000013391 -0.000042090 8 6 -0.000175697 0.000011351 0.000045498 9 1 -0.000009112 0.000001463 -0.000014605 10 1 -0.000008621 -0.000000855 -0.000002672 11 1 -0.000015183 -0.000002017 0.000016133 12 6 -0.000176456 -0.000011993 0.000046643 13 6 -0.000108565 0.000013780 -0.000042737 14 1 -0.000015127 0.000002212 0.000016879 15 1 -0.000008663 0.000000887 -0.000002556 16 1 -0.000009211 -0.000001619 -0.000015314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274676 RMS 0.000134077 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 = 0.000000513 at pt 128 Maximum DWI gradient std dev = 0.544019293 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247970 0.664430 -0.422564 2 6 0 2.248338 -0.662952 -0.422814 3 1 0 3.021008 1.262894 0.038838 4 1 0 1.468515 1.257744 -0.884045 5 1 0 1.469213 -1.256525 -0.884522 6 1 0 3.021707 -1.261162 0.038362 7 6 0 -0.839270 1.505068 0.630941 8 6 0 -1.516941 0.733620 -0.222841 9 1 0 -0.207742 1.117631 1.418714 10 1 0 -0.867796 2.584419 0.600906 11 1 0 -2.139095 1.184055 -1.002550 12 6 0 -1.516604 -0.734692 -0.222601 13 6 0 -0.838081 -1.505550 0.631036 14 1 0 -2.138985 -1.185666 -1.001817 15 1 0 -0.866114 -2.584923 0.601357 16 1 0 -0.206269 -1.117565 1.418313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327381 0.000000 3 H 1.081036 2.125800 0.000000 4 H 1.082838 2.123660 1.806094 0.000000 5 H 2.123660 1.082838 3.099699 2.514269 0.000000 6 H 2.125800 1.081036 2.524056 3.099698 1.806093 7 C 3.368620 3.917146 3.912925 2.771682 3.905396 8 C 3.770840 4.020911 4.576198 3.102393 3.649057 9 H 3.102615 3.548807 3.514255 2.851696 3.708597 10 H 3.800243 4.615594 4.145497 3.069770 4.735077 11 H 4.455641 4.795529 5.264729 3.610308 4.357780 12 C 4.021137 3.770944 4.964738 3.649417 3.102508 13 C 3.916963 3.368465 4.786184 3.905336 2.771739 14 H 4.796224 4.456128 5.805509 4.358690 3.610800 15 H 4.615650 3.800357 5.498349 4.735293 3.070217 16 H 3.547904 3.101858 4.240856 3.707809 2.851246 6 7 8 9 10 6 H 0.000000 7 C 4.786473 0.000000 8 C 4.964545 1.335407 0.000000 9 H 4.241859 1.081444 2.134518 0.000000 10 H 5.498471 1.080145 2.127299 1.804425 0.000000 11 H 5.804866 2.112081 1.094492 3.097911 2.479574 12 C 4.576193 2.490751 1.468312 2.799666 3.480748 13 C 3.912666 3.010618 2.490751 2.810487 4.090188 14 H 5.265018 3.405173 2.162730 3.859254 4.289310 15 H 4.145414 4.090187 3.480748 3.848432 5.169342 16 H 3.513505 2.810489 2.799666 2.235196 3.848435 11 12 13 14 15 11 H 0.000000 12 C 2.162730 0.000000 13 C 3.405175 1.335407 0.000000 14 H 2.369721 1.094492 2.112081 0.000000 15 H 4.289312 2.127299 1.080145 2.479574 0.000000 16 H 3.859254 2.134518 1.081445 3.097912 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096543 2.0183600 1.5148552 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3103096164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714631031270E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277061 0.000001224 -0.000004972 2 6 0.000277257 -0.000001065 -0.000005242 3 1 0.000047598 -0.000000894 -0.000045580 4 1 -0.000000837 -0.000000965 0.000044316 5 1 -0.000000804 0.000000943 0.000044270 6 1 0.000047628 0.000000941 -0.000045623 7 6 -0.000105558 -0.000000054 -0.000027804 8 6 -0.000184420 0.000000095 0.000035283 9 1 -0.000003332 0.000000129 -0.000006778 10 1 -0.000009021 0.000000019 -0.000002249 11 1 -0.000021345 -0.000000008 0.000007690 12 6 -0.000185406 -0.000000219 0.000036126 13 6 -0.000105013 0.000000010 -0.000028206 14 1 -0.000021666 -0.000000006 0.000007963 15 1 -0.000009098 -0.000000023 -0.000002178 16 1 -0.000003044 -0.000000127 -0.000007016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277257 RMS 0.000073926 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 = 0.0005136394 Magnitude of analytic gradient = 0.0005121742 Magnitude of difference = 0.0000065032 Angle between gradients (degrees)= 0.7078 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.848111179 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.97205 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265959 0.664430 -0.423162 2 6 0 2.266343 -0.662942 -0.423436 3 1 0 3.056263 1.262916 0.009455 4 1 0 1.469363 1.257679 -0.856043 5 1 0 1.470096 -1.256474 -0.856568 6 1 0 3.056995 -1.261151 0.008934 7 6 0 -0.846256 1.505060 0.629390 8 6 0 -1.528775 0.733622 -0.220536 9 1 0 -0.210627 1.117699 1.413924 10 1 0 -0.874895 2.584426 0.599422 11 1 0 -2.155232 1.184061 -0.996825 12 6 0 -1.528517 -0.734701 -0.220229 13 6 0 -0.845023 -1.505544 0.629454 14 1 0 -2.155429 -1.185685 -0.995837 15 1 0 -0.873286 -2.584933 0.599942 16 1 0 -0.208878 -1.117630 1.413300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327372 0.000000 3 H 1.081631 2.126099 0.000000 4 H 1.083464 2.123938 1.807586 0.000000 5 H 2.123937 1.083463 3.100524 2.514153 0.000000 6 H 2.126101 1.081632 2.524067 3.100526 1.807585 7 C 3.391224 3.936617 3.958865 2.762210 3.898670 8 C 3.800769 4.049010 4.621215 3.109234 3.654894 9 H 3.116699 3.561174 3.558960 2.827493 3.690076 10 H 3.820605 4.632388 4.189088 3.061729 4.729842 11 H 4.488433 4.826026 5.308343 3.628075 4.372515 12 C 4.049296 3.800975 5.006340 3.655288 3.109479 13 C 3.936368 3.391040 4.823775 3.898524 2.762259 14 H 4.826960 4.489206 5.845339 4.373635 3.628889 15 H 4.632489 3.820814 5.531363 4.730070 3.062297 16 H 3.559936 3.115615 4.277725 3.688971 2.826753 6 7 8 9 10 6 H 0.000000 7 C 4.824132 0.000000 8 C 5.006102 1.335411 0.000000 9 H 4.279051 1.081465 2.134592 0.000000 10 H 5.531446 1.080162 2.127290 1.804426 0.000000 11 H 5.844478 2.112116 1.094518 3.098000 2.479575 12 C 4.621319 2.490755 1.468323 2.799763 3.480755 13 C 3.958600 3.010604 2.490756 2.810561 4.090189 14 H 5.308919 3.405202 2.162759 3.859375 4.289330 15 H 4.189129 4.090188 3.480755 3.848527 5.169359 16 H 3.557916 2.810564 2.799764 2.235330 3.848532 11 12 13 14 15 11 H 0.000000 12 C 2.162758 0.000000 13 C 3.405203 1.335411 0.000000 14 H 2.369745 1.094519 2.112119 0.000000 15 H 4.289331 2.127290 1.080162 2.479576 0.000000 16 H 3.859376 2.134595 1.081468 3.098005 1.804429 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182465 1.9906235 1.4980395 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1315302371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= 0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 -0.000219 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180052499E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251744 0.000197593 -0.000004694 2 6 0.000252480 -0.000197464 -0.000005019 3 1 -0.000214836 -0.000134871 -0.000182294 4 1 0.000254905 -0.000130386 0.000178559 5 1 0.000254567 0.000130074 0.000178335 6 1 -0.000215153 0.000135180 -0.000182477 7 6 -0.000105309 -0.000009521 -0.000028378 8 6 -0.000155681 0.000007915 0.000036886 9 1 -0.000008608 0.000000959 -0.000010196 10 1 -0.000008386 -0.000000625 -0.000001888 11 1 -0.000013547 -0.000001376 0.000011913 12 6 -0.000156727 -0.000008675 0.000038417 13 6 -0.000104799 0.000010055 -0.000029206 14 1 -0.000013505 0.000001620 0.000012875 15 1 -0.000008444 0.000000666 -0.000001732 16 1 -0.000008702 -0.000001144 -0.000011100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254905 RMS 0.000121186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580102097 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265546 0.664430 -0.423047 2 6 0 2.265931 -0.662943 -0.423321 3 1 0 3.056460 1.262908 0.007000 4 1 0 1.468362 1.257676 -0.853407 5 1 0 1.469095 -1.256474 -0.853932 6 1 0 3.057191 -1.261140 0.006479 7 6 0 -0.846183 1.505064 0.629434 8 6 0 -1.528411 0.733622 -0.220703 9 1 0 -0.210862 1.117709 1.414206 10 1 0 -0.874798 2.584431 0.599437 11 1 0 -2.154591 1.184061 -0.997201 12 6 0 -1.528151 -0.734701 -0.220398 13 6 0 -0.844951 -1.505548 0.629499 14 1 0 -2.154776 -1.185684 -0.996221 15 1 0 -0.873186 -2.584937 0.599955 16 1 0 -0.209124 -1.117640 1.413589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327372 0.000000 3 H 1.081046 2.125797 0.000000 4 H 1.082891 2.123644 1.806206 0.000000 5 H 2.123645 1.082891 3.099713 2.514150 0.000000 6 H 2.125797 1.081046 2.524049 3.099712 1.806205 7 C 3.390758 3.936216 3.959379 2.759916 3.897047 8 C 3.799980 4.048269 4.620934 3.107346 3.653287 9 H 3.116659 3.561142 3.560436 2.825147 3.688286 10 H 3.820162 4.632024 4.189533 3.059646 4.728495 11 H 4.487458 4.825119 5.307512 3.626553 4.371251 12 C 4.048552 3.800182 5.006077 3.653677 3.107586 13 C 3.935969 3.390575 4.824196 3.896901 2.759966 14 H 4.826043 4.488220 5.844573 4.372360 3.627353 15 H 4.632123 3.820368 5.531693 4.728719 3.060209 16 H 3.559915 3.115587 4.278965 3.687188 2.824419 6 7 8 9 10 6 H 0.000000 7 C 4.824550 0.000000 8 C 5.005840 1.335399 0.000000 9 H 4.280279 1.081454 2.134569 0.000000 10 H 5.531777 1.080163 2.127283 1.804421 0.000000 11 H 5.843719 2.112088 1.094507 3.097962 2.479548 12 C 4.621036 2.490752 1.468324 2.799750 3.480753 13 C 3.959116 3.010613 2.490752 2.810571 4.090199 14 H 5.308078 3.405186 2.162752 3.859349 4.289316 15 H 4.189572 4.090197 3.480753 3.848541 5.169369 16 H 3.559405 2.810573 2.799750 2.235349 3.848544 11 12 13 14 15 11 H 0.000000 12 C 2.162753 0.000000 13 C 3.405188 1.335399 0.000000 14 H 2.369745 1.094507 2.112088 0.000000 15 H 4.289319 2.127283 1.080162 2.479548 0.000000 16 H 3.859349 2.134570 1.081456 3.097963 1.804423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183760 1.9913218 1.4984147 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1415011805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714171755351E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254595 0.000001111 -0.000010191 2 6 0.000254923 -0.000000999 -0.000010650 3 1 0.000040494 -0.000000811 -0.000040182 4 1 0.000002415 -0.000000855 0.000038154 5 1 0.000002470 0.000000828 0.000038076 6 1 0.000040546 0.000000856 -0.000040255 7 6 -0.000103959 -0.000000095 -0.000017292 8 6 -0.000161987 0.000000071 0.000029586 9 1 -0.000004793 0.000000107 -0.000004641 10 1 -0.000008783 0.000000012 -0.000001454 11 1 -0.000017835 -0.000000001 0.000005933 12 6 -0.000163312 -0.000000180 0.000030738 13 6 -0.000103217 0.000000084 -0.000017809 14 1 -0.000018267 -0.000000013 0.000006303 15 1 -0.000008886 -0.000000013 -0.000001353 16 1 -0.000004404 -0.000000102 -0.000004961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254923 RMS 0.000067275 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 = 0.0004671299 Magnitude of analytic gradient = 0.0004660972 Magnitude of difference = 0.0000055995 Angle between gradients (degrees)= 0.6758 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860438396 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 11.23316 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283894 0.664429 -0.424011 2 6 0 2.284310 -0.662936 -0.424329 3 1 0 3.090287 1.262927 -0.022286 4 1 0 1.471314 1.257619 -0.826184 5 1 0 1.472109 -1.256441 -0.826797 6 1 0 3.091078 -1.261124 -0.022891 7 6 0 -0.853795 1.505053 0.628408 8 6 0 -1.539958 0.733624 -0.218568 9 1 0 -0.215268 1.117773 1.410625 10 1 0 -0.882441 2.584434 0.598406 11 1 0 -2.169553 1.184069 -0.992325 12 6 0 -1.539820 -0.734711 -0.218157 13 6 0 -0.852494 -1.505536 0.628426 14 1 0 -2.170212 -1.185707 -0.990945 15 1 0 -0.880940 -2.584939 0.599035 16 1 0 -0.213100 -1.117696 1.409663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327365 0.000000 3 H 1.081598 2.126073 0.000000 4 H 1.083467 2.123907 1.807582 0.000000 5 H 2.123905 1.083466 3.100476 2.514059 0.000000 6 H 2.126076 1.081599 2.524052 3.100480 1.807581 7 C 3.414575 3.956783 4.004724 2.753760 3.892724 8 C 3.829992 4.076487 4.664532 3.116333 3.660990 9 H 3.133244 3.575733 3.605689 2.804893 3.672899 10 H 3.841540 4.649700 4.232518 3.054514 4.725191 11 H 4.519535 4.854991 5.349122 3.645398 4.386934 12 C 4.076856 3.830356 5.046465 3.661420 3.116786 13 C 3.956425 3.414353 4.861413 3.892428 2.753816 14 H 4.856282 4.520742 5.882768 4.388360 3.646704 15 H 4.649859 3.841898 5.564419 4.725421 3.055281 16 H 3.573977 3.131675 4.316273 3.671291 2.803735 6 7 8 9 10 6 H 0.000000 7 C 4.861887 0.000000 8 C 5.046168 1.335399 0.000000 9 H 4.318106 1.081465 2.134630 0.000000 10 H 5.564457 1.080178 2.127269 1.804415 0.000000 11 H 5.881582 2.112114 1.094527 3.098030 2.479537 12 C 4.664810 2.490751 1.468335 2.799833 3.480754 13 C 4.004461 3.010589 2.490752 2.810630 4.090190 14 H 5.350140 3.405209 2.162781 3.859452 4.289331 15 H 4.232754 4.090188 3.480753 3.848620 5.169374 16 H 3.604216 2.810633 2.799835 2.235471 3.848626 11 12 13 14 15 11 H 0.000000 12 C 2.162780 0.000000 13 C 3.405210 1.335400 0.000000 14 H 2.369777 1.094529 2.112117 0.000000 15 H 4.289333 2.127268 1.080178 2.479538 0.000000 16 H 3.859453 2.134634 1.081469 3.098037 1.804420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259397 1.9634733 1.4816193 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9571227042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 0.000001 -0.000199 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713770507994E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226148 0.000183143 -0.000008647 2 6 0.000227315 -0.000183078 -0.000009137 3 1 -0.000207169 -0.000124689 -0.000157993 4 1 0.000243434 -0.000121121 0.000154648 5 1 0.000242879 0.000120518 0.000154262 6 1 -0.000207688 0.000125267 -0.000158328 7 6 -0.000099075 -0.000006165 -0.000017083 8 6 -0.000135231 0.000004971 0.000028546 9 1 -0.000007941 0.000000547 -0.000006473 10 1 -0.000007915 -0.000000422 -0.000001257 11 1 -0.000011855 -0.000000834 0.000008205 12 6 -0.000136736 -0.000005891 0.000030667 13 6 -0.000098309 0.000006904 -0.000018194 14 1 -0.000011860 0.000001143 0.000009477 15 1 -0.000008001 0.000000474 -0.000001043 16 1 -0.000007996 -0.000000767 -0.000007653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243434 RMS 0.000111084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575381170 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283502 0.664429 -0.423898 2 6 0 2.283918 -0.662936 -0.424216 3 1 0 3.090432 1.262921 -0.024704 4 1 0 1.470405 1.257616 -0.823583 5 1 0 1.471199 -1.256443 -0.824197 6 1 0 3.091222 -1.261114 -0.025309 7 6 0 -0.853719 1.505058 0.628446 8 6 0 -1.539621 0.733624 -0.218726 9 1 0 -0.215468 1.117784 1.410883 10 1 0 -0.882343 2.584440 0.598415 11 1 0 -2.168966 1.184069 -0.992677 12 6 0 -1.539478 -0.734711 -0.218318 13 6 0 -0.852420 -1.505541 0.628465 14 1 0 -2.169608 -1.185706 -0.991309 15 1 0 -0.880838 -2.584945 0.599041 16 1 0 -0.213317 -1.117707 1.409932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327365 0.000000 3 H 1.081057 2.125794 0.000000 4 H 1.082935 2.123634 1.806301 0.000000 5 H 2.123635 1.082935 3.099726 2.514059 0.000000 6 H 2.125794 1.081057 2.524036 3.099725 1.806300 7 C 3.414123 3.956394 4.005191 2.751575 3.891182 8 C 3.829250 4.075789 4.664245 3.114590 3.659508 9 H 3.133178 3.575680 3.607070 2.802599 3.671155 10 H 3.841112 4.649348 4.232922 3.052534 4.723914 11 H 4.518629 4.854148 5.348313 3.644039 4.385805 12 C 4.076154 3.829608 5.046195 3.659932 3.115039 13 C 3.956039 3.413904 4.861800 3.890887 2.751633 14 H 4.855425 4.519821 5.882017 4.387214 3.645327 15 H 4.649504 3.841465 5.564721 4.724138 3.053294 16 H 3.573940 3.131629 4.317445 3.669560 2.801459 6 7 8 9 10 6 H 0.000000 7 C 4.862269 0.000000 8 C 5.045899 1.335392 0.000000 9 H 4.319260 1.081459 2.134616 0.000000 10 H 5.564759 1.080179 2.127264 1.804413 0.000000 11 H 5.880842 2.112095 1.094521 3.098007 2.479518 12 C 4.664519 2.490750 1.468335 2.799828 3.480753 13 C 4.004932 3.010599 2.490751 2.810644 4.090201 14 H 5.349316 3.405199 2.162776 3.859437 4.289321 15 H 4.233156 4.090198 3.480753 3.848637 5.169385 16 H 3.605615 2.810646 2.799828 2.235492 3.848642 11 12 13 14 15 11 H 0.000000 12 C 2.162776 0.000000 13 C 3.405201 1.335391 0.000000 14 H 2.369776 1.094521 2.112095 0.000000 15 H 4.289324 2.127263 1.080179 2.479518 0.000000 16 H 3.859438 2.134616 1.081461 3.098008 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260600 1.9641223 1.4819696 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9664307234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763262846E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-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 0.000229183 0.000001050 -0.000013310 2 6 0.000229709 -0.000001011 -0.000014052 3 1 0.000034206 -0.000000774 -0.000035593 4 1 0.000004364 -0.000000809 0.000033144 5 1 0.000004451 0.000000769 0.000033019 6 1 0.000034289 0.000000821 -0.000035712 7 6 -0.000099523 -0.000000094 -0.000008761 8 6 -0.000139438 0.000000058 0.000023768 9 1 -0.000005812 0.000000093 -0.000002814 10 1 -0.000008314 0.000000009 -0.000000821 11 1 -0.000014520 0.000000001 0.000004307 12 6 -0.000141294 -0.000000148 0.000025402 13 6 -0.000098458 0.000000137 -0.000009465 14 1 -0.000015127 -0.000000017 0.000004829 15 1 -0.000008456 -0.000000006 -0.000000675 16 1 -0.000005262 -0.000000081 -0.000003264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229709 RMS 0.000060186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004177719 Magnitude of analytic gradient = 0.0004169791 Magnitude of difference = 0.0000051534 Angle between gradients (degrees)= 0.6990 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867991665 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 11.49433 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466720 0.698639 -0.243178 2 6 0 1.467082 -0.697712 -0.243368 3 1 0 2.020377 1.244781 0.510959 4 1 0 1.329172 1.241077 -1.171328 5 1 0 1.329660 -1.239925 -1.171687 6 1 0 2.021094 -1.243812 0.510557 7 6 0 -0.336339 1.405344 0.509380 8 6 0 -1.235542 0.699258 -0.283078 9 1 0 -0.051254 1.044364 1.493496 10 1 0 -0.235129 2.477450 0.401474 11 1 0 -1.825416 1.224749 -1.033362 12 6 0 -1.235000 -0.700126 -0.283034 13 6 0 -0.335229 -1.405478 0.509491 14 1 0 -1.824550 -1.226148 -1.033196 15 1 0 -0.233391 -2.477566 0.401871 16 1 0 -0.050285 -1.044065 1.493511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396351 0.000000 3 H 1.083296 2.156020 0.000000 4 H 1.083799 2.153841 1.818754 0.000000 5 H 2.153820 1.083815 3.079310 2.481002 0.000000 6 H 2.156053 1.083309 2.488593 3.079313 1.818802 7 C 2.077690 2.870854 2.362180 2.371853 3.549505 8 C 2.702556 3.042577 3.395452 2.767727 3.336212 9 H 2.332340 2.890825 2.301565 3.007583 3.772015 10 H 2.544805 3.659917 2.572696 2.539559 4.329235 11 H 3.426272 3.893647 4.144327 3.157645 4.006027 12 C 3.042601 2.702375 3.874347 3.336512 2.767412 13 C 2.870686 2.077512 3.545808 3.549597 2.371839 14 H 3.893763 3.426064 4.824248 4.006525 3.157278 15 H 3.659883 2.544764 4.352842 4.329534 2.539875 16 H 2.890399 2.332190 3.239114 3.771755 3.007638 6 7 8 9 10 6 H 0.000000 7 C 3.546198 0.000000 8 C 3.874410 1.391083 0.000000 9 H 3.239838 1.086308 2.162834 0.000000 10 H 4.353186 1.082265 2.152070 1.811092 0.000000 11 H 4.824222 2.151747 1.089503 3.092765 2.481335 12 C 3.395222 2.422502 1.399384 2.756911 3.400777 13 C 2.361863 2.810823 2.422528 2.655303 3.885720 14 H 4.143967 3.393975 2.148673 3.831968 4.277988 15 H 2.572288 3.885762 3.400834 3.691722 4.955016 16 H 2.301458 2.655173 2.756859 2.088429 3.691582 11 12 13 14 15 11 H 0.000000 12 C 2.148657 0.000000 13 C 3.393987 1.391117 0.000000 14 H 2.450897 1.089501 2.151772 0.000000 15 H 4.278034 2.152117 1.082278 2.481381 0.000000 16 H 3.831930 2.162858 1.086327 3.092801 1.811113 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149394 3.9046514 2.4736584 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1646009967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= -0.002132 0.000000 0.000317 Rot= 0.999953 -0.000004 0.009674 -0.000001 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111554059640 A.U. after 17 cycles NFock= 16 Conv=0.33D-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 -0.013988778 0.008134449 0.005653137 2 6 -0.013990108 -0.008149397 0.005654750 3 1 0.000799328 -0.000320326 -0.000481978 4 1 0.000857506 -0.000320972 -0.000224874 5 1 0.000863510 0.000320931 -0.000219852 6 1 0.000805833 0.000326221 -0.000489650 7 6 0.015802046 -0.003649960 -0.003199266 8 6 -0.002125876 -0.005655755 -0.002626754 9 1 -0.001148277 0.000418654 0.000478276 10 1 0.000259423 -0.000200577 -0.000173311 11 1 -0.000446731 0.000185339 0.000571436 12 6 -0.002128343 0.005634657 -0.002599452 13 6 0.015779641 0.003676872 -0.003211485 14 1 -0.000444040 -0.000184478 0.000570747 15 1 0.000261338 0.000209955 -0.000177637 16 1 -0.001156472 -0.000425612 0.000475913 ------------------------------------------------------------------- Cartesian Forces: Max 0.015802046 RMS 0.005060225 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 = 0.000018769 at pt 46 Maximum DWI gradient std dev = 0.028013868 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.26130 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451288 0.707298 -0.236910 2 6 0 1.451653 -0.706382 -0.237096 3 1 0 2.032260 1.241471 0.505548 4 1 0 1.340582 1.237753 -1.175791 5 1 0 1.341112 -1.236613 -1.176133 6 1 0 2.033054 -1.240461 0.505106 7 6 0 -0.319049 1.401341 0.505592 8 6 0 -1.237812 0.693104 -0.285893 9 1 0 -0.066033 1.049390 1.502083 10 1 0 -0.232203 2.475213 0.399332 11 1 0 -1.831854 1.227563 -1.025981 12 6 0 -1.237283 -0.693983 -0.285834 13 6 0 -0.317953 -1.401455 0.505697 14 1 0 -1.830966 -1.228966 -1.025827 15 1 0 -0.230438 -2.475298 0.399675 16 1 0 -0.065126 -1.049144 1.502119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413680 0.000000 3 H 1.083566 2.163968 0.000000 4 H 1.084037 2.161746 1.818058 0.000000 5 H 2.161727 1.084045 3.073538 2.474365 0.000000 6 H 2.163979 1.083574 2.481933 3.073513 1.818066 7 C 2.041347 2.851223 2.356738 2.368161 3.541629 8 C 2.689584 3.032189 3.408880 2.781489 3.341734 9 H 2.333106 2.900147 2.330839 3.030686 3.791926 10 H 2.522790 3.655539 2.580929 2.546758 4.328402 11 H 3.416479 3.891517 4.156579 3.175988 4.020252 12 C 3.032226 2.689407 3.881003 3.342008 2.781223 13 C 2.851055 2.041169 3.536744 3.541688 2.368168 14 H 3.891619 3.416252 4.834531 4.020685 3.175647 15 H 3.655456 2.522691 4.352630 4.328619 2.547014 16 H 2.899796 2.333018 3.261763 3.791716 3.030789 6 7 8 9 10 6 H 0.000000 7 C 3.537161 0.000000 8 C 3.881098 1.404341 0.000000 9 H 3.262445 1.086684 2.167225 0.000000 10 H 4.353024 1.082605 2.157938 1.810150 0.000000 11 H 4.834551 2.159743 1.089156 3.088847 2.479320 12 C 3.408714 2.420721 1.387087 2.758228 3.394620 13 C 2.356513 2.802796 2.420730 2.657609 3.879075 14 H 4.156265 3.398478 2.143289 3.833565 4.278793 15 H 2.580568 3.879099 3.394640 3.696723 4.950512 16 H 2.330878 2.657521 2.758189 2.098534 3.696640 11 12 13 14 15 11 H 0.000000 12 C 2.143285 0.000000 13 C 3.398480 1.404352 0.000000 14 H 2.456529 1.089154 2.159752 0.000000 15 H 4.278810 2.157949 1.082608 2.479333 0.000000 16 H 3.833538 2.167226 1.086693 3.088858 1.810146 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259032 3.9383836 2.4886839 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406094833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= 0.000205 0.000000 0.000165 Rot= 1.000000 -0.000001 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107300760289 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=2.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029479763 0.016243466 0.012073732 2 6 -0.029468484 -0.016264014 0.012081355 3 1 0.001758470 -0.000643956 -0.000959929 4 1 0.001759983 -0.000637100 -0.000542216 5 1 0.001760270 0.000637002 -0.000540737 6 1 0.001762333 0.000647736 -0.000962341 7 6 0.032893598 -0.007838982 -0.007416216 8 6 -0.004024329 -0.010442767 -0.005171037 9 1 -0.002351927 0.000867346 0.001117488 10 1 0.000492704 -0.000406472 -0.000358879 11 1 -0.001044177 0.000453202 0.001255442 12 6 -0.004039671 0.010437071 -0.005165313 13 6 0.032884456 0.007865062 -0.007422407 14 1 -0.001042934 -0.000453876 0.001254545 15 1 0.000493636 0.000407360 -0.000361665 16 1 -0.002354165 -0.000871078 0.001118177 ------------------------------------------------------------------- Cartesian Forces: Max 0.032893598 RMS 0.010504583 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 = 0.000013453 at pt 17 Maximum DWI gradient std dev = 0.010492100 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.52258 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435683 0.715814 -0.230481 2 6 0 1.436055 -0.714909 -0.230663 3 1 0 2.043656 1.237604 0.499893 4 1 0 1.351461 1.233902 -1.179601 5 1 0 1.351988 -1.232761 -1.179934 6 1 0 2.044470 -1.236574 0.499442 7 6 0 -0.301670 1.397253 0.501566 8 6 0 -1.239910 0.687747 -0.288623 9 1 0 -0.080534 1.054695 1.509613 10 1 0 -0.229160 2.472871 0.397104 11 1 0 -1.838802 1.230630 -1.017945 12 6 0 -1.239388 -0.688628 -0.288562 13 6 0 -0.300578 -1.397353 0.501668 14 1 0 -1.837908 -1.232037 -1.017795 15 1 0 -0.227392 -2.472951 0.397434 16 1 0 -0.079634 -1.054467 1.509655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430722 0.000000 3 H 1.084132 2.171450 0.000000 4 H 1.084591 2.169217 1.816548 0.000000 5 H 2.169196 1.084599 3.066419 2.466663 0.000000 6 H 2.171457 1.084139 2.474177 3.066381 1.816549 7 C 2.004656 2.831443 2.350754 2.363440 3.532563 8 C 2.676372 3.021852 3.421389 2.794160 3.346748 9 H 2.332741 2.908625 2.359061 3.051982 3.810281 10 H 2.500563 3.650886 2.588849 2.553313 4.326521 11 H 3.406962 3.889681 4.168616 3.194358 4.034313 12 C 3.021893 2.676198 3.887211 3.347024 2.793896 13 C 2.831275 2.004477 3.526816 3.532619 2.363440 14 H 3.889779 3.406733 4.844485 4.034738 3.194014 15 H 3.650797 2.500454 4.351594 4.326728 2.553547 16 H 2.908290 2.332663 3.283530 3.810087 3.052085 6 7 8 9 10 6 H 0.000000 7 C 3.527240 0.000000 8 C 3.887314 1.417071 0.000000 9 H 3.284205 1.087385 2.170820 0.000000 10 H 4.351993 1.083109 2.162985 1.808588 0.000000 11 H 4.844519 2.167822 1.088717 3.083993 2.477190 12 C 3.421245 2.419611 1.376376 2.759629 3.389067 13 C 2.350554 2.794606 2.419617 2.660247 3.872295 14 H 4.168320 3.403182 2.138893 3.834749 4.279760 15 H 2.588512 3.872317 3.389083 3.701729 4.945822 16 H 2.359134 2.660164 2.759593 2.109162 3.701654 11 12 13 14 15 11 H 0.000000 12 C 2.138890 0.000000 13 C 3.403182 1.417080 0.000000 14 H 2.462667 1.088715 2.167828 0.000000 15 H 4.279773 2.162992 1.083112 2.477197 0.000000 16 H 3.834723 2.170818 1.087394 3.084001 1.808581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371474 3.9732271 2.5035765 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3269899462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= 0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100381931268 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041955231 0.021923692 0.017440835 2 6 -0.041938733 -0.021951124 0.017450840 3 1 0.002369812 -0.000975607 -0.001337275 4 1 0.002317024 -0.000964385 -0.000666172 5 1 0.002315553 0.000964412 -0.000664583 6 1 0.002373414 0.000979589 -0.001339025 7 6 0.046266040 -0.011404105 -0.011338656 8 6 -0.004968222 -0.012408111 -0.006885954 9 1 -0.003171815 0.001232138 0.001419187 10 1 0.000734092 -0.000572226 -0.000531284 11 1 -0.001587994 0.000714928 0.001898359 12 6 -0.004984705 0.012403131 -0.006883409 13 6 0.046255580 0.011436120 -0.011347011 14 1 -0.001586676 -0.000715819 0.001897592 15 1 0.000734252 0.000573011 -0.000533405 16 1 -0.003172393 -0.001235644 0.001419963 ------------------------------------------------------------------- Cartesian Forces: Max 0.046266040 RMS 0.014729300 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 = 0.000021087 at pt 28 Maximum DWI gradient std dev = 0.006506162 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.78387 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419725 0.723880 -0.223801 2 6 0 1.420103 -0.722985 -0.223979 3 1 0 2.054094 1.233198 0.494164 4 1 0 1.361386 1.229526 -1.182554 5 1 0 1.361905 -1.228385 -1.182881 6 1 0 2.054923 -1.232151 0.493706 7 6 0 -0.284197 1.392886 0.497088 8 6 0 -1.241653 0.683398 -0.291150 9 1 0 -0.094297 1.060107 1.515882 10 1 0 -0.225634 2.470308 0.394604 11 1 0 -1.846198 1.234028 -1.009157 12 6 0 -1.241136 -0.684281 -0.291088 13 6 0 -0.283109 -1.392974 0.497186 14 1 0 -1.845298 -1.235439 -1.009010 15 1 0 -0.223866 -2.470385 0.394926 16 1 0 -0.093397 -1.059894 1.515926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446865 0.000000 3 H 1.085036 2.178147 0.000000 4 H 1.085491 2.175917 1.814178 0.000000 5 H 2.175894 1.085499 3.057940 2.457912 0.000000 6 H 2.178153 1.085044 2.465349 3.057891 1.814175 7 C 1.967384 2.810958 2.343739 2.357080 3.521791 8 C 2.662537 3.011207 3.432338 2.805115 3.350912 9 H 2.330624 2.915466 2.385257 3.070712 3.826361 10 H 2.477830 3.645300 2.595672 2.558437 4.323086 11 H 3.397541 3.887817 4.179982 3.212271 4.047911 12 C 3.011250 2.662366 3.892543 3.351193 2.804848 13 C 2.810789 1.967205 3.515581 3.521846 2.357071 14 H 3.887911 3.397311 4.853757 4.048332 3.211920 15 H 3.645208 2.477718 4.349193 4.323287 2.558654 16 H 2.915139 2.330550 3.303632 3.826178 3.070807 6 7 8 9 10 6 H 0.000000 7 C 3.516008 0.000000 8 C 3.892652 1.428780 0.000000 9 H 3.304306 1.088460 2.173407 0.000000 10 H 4.349593 1.083869 2.166934 1.806428 0.000000 11 H 4.853801 2.175742 1.088210 3.078186 2.474906 12 C 3.432211 2.419003 1.367679 2.761027 3.384206 13 C 2.343559 2.785861 2.419009 2.662893 3.865072 14 H 4.179700 3.407852 2.135801 3.835442 4.280888 15 H 2.595354 3.865093 3.384219 3.706441 4.940694 16 H 2.385349 2.662811 2.760992 2.120001 3.706369 11 12 13 14 15 11 H 0.000000 12 C 2.135797 0.000000 13 C 3.407852 1.428790 0.000000 14 H 2.469467 1.088209 2.175748 0.000000 15 H 4.280898 2.166939 1.083873 2.474909 0.000000 16 H 3.835418 2.173405 1.088469 3.078194 1.806419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498167 4.0104935 2.5189342 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4346056920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= 0.000110 0.000000 0.000167 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916080436737E-01 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-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=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.08D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-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 -0.050513052 0.024454279 0.021328329 2 6 -0.050492798 -0.024486113 0.021339982 3 1 0.002527702 -0.001268281 -0.001560172 4 1 0.002451964 -0.001252801 -0.000578269 5 1 0.002449437 0.001252720 -0.000576448 6 1 0.002530835 0.001272566 -0.001561784 7 6 0.054809324 -0.014223053 -0.014757005 8 6 -0.004795734 -0.011845570 -0.007530558 9 1 -0.003504117 0.001454967 0.001368516 10 1 0.001005210 -0.000720524 -0.000700407 11 1 -0.001978072 0.000926957 0.002428811 12 6 -0.004810945 0.011841032 -0.007529244 13 6 0.054795906 0.014258888 -0.014766694 14 1 -0.001976717 -0.000928000 0.002428087 15 1 0.001004802 0.000721307 -0.000702117 16 1 -0.003503745 -0.001458374 0.001368974 ------------------------------------------------------------------- Cartesian Forces: Max 0.054809324 RMS 0.017435453 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 = 0.000018831 at pt 45 Maximum DWI gradient std dev = 0.004532171 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.04515 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403434 0.731419 -0.216873 2 6 0 1.403818 -0.730534 -0.217048 3 1 0 2.063261 1.228306 0.488508 4 1 0 1.370080 1.224675 -1.184558 5 1 0 1.370589 -1.223534 -1.184877 6 1 0 2.064101 -1.227244 0.488045 7 6 0 -0.266682 1.388234 0.492135 8 6 0 -1.243009 0.679977 -0.293454 9 1 0 -0.107017 1.065508 1.520770 10 1 0 -0.221475 2.467506 0.391766 11 1 0 -1.853911 1.237725 -0.999625 12 6 0 -1.242497 -0.680861 -0.293392 13 6 0 -0.265599 -1.388312 0.492230 14 1 0 -1.853006 -1.239139 -0.999481 15 1 0 -0.219710 -2.467580 0.392082 16 1 0 -0.106115 -1.065306 1.520815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461953 0.000000 3 H 1.086201 2.183971 0.000000 4 H 1.086658 2.181755 1.810984 0.000000 5 H 2.181731 1.086667 3.048202 2.448209 0.000000 6 H 2.183976 1.086209 2.455550 3.048142 1.810978 7 C 1.929608 2.789747 2.335428 2.348838 3.509182 8 C 2.648050 3.000179 3.441446 2.814071 3.353935 9 H 2.326474 2.920343 2.408770 3.086413 3.839734 10 H 2.454541 3.638639 2.600960 2.561732 4.317898 11 H 3.388118 3.885778 4.190330 3.229317 4.060728 12 C 3.000223 2.647882 3.896707 3.354221 2.813798 13 C 2.789579 1.929430 3.502897 3.509239 2.348819 14 H 3.885869 3.387888 4.862052 4.061147 3.228960 15 H 3.638546 2.454427 4.345208 4.318098 2.561933 16 H 2.920021 2.326401 3.321522 3.839558 3.086496 6 7 8 9 10 6 H 0.000000 7 C 3.503326 0.000000 8 C 3.896820 1.439441 0.000000 9 H 3.322196 1.089833 2.174976 0.000000 10 H 4.345607 1.084871 2.169866 1.803704 0.000000 11 H 4.862103 2.183414 1.087641 3.071431 2.472484 12 C 3.441332 2.418764 1.360838 2.762300 3.379961 13 C 2.335264 2.776546 2.418770 2.665384 3.857378 14 H 4.190060 3.412394 2.133911 3.835563 4.282135 15 H 2.600660 3.857398 3.379973 3.710707 4.935086 16 H 2.408874 2.665300 2.762266 2.130814 3.710636 11 12 13 14 15 11 H 0.000000 12 C 2.133908 0.000000 13 C 3.412394 1.439451 0.000000 14 H 2.476864 1.087639 2.183419 0.000000 15 H 4.282143 2.169870 1.084876 2.472483 0.000000 16 H 3.835539 2.174973 1.089841 3.071439 1.803694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4642756 4.0504927 2.5349148 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5671883011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817305080842E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055845727 0.024704402 0.023951601 2 6 -0.055822689 -0.024738248 0.023964111 3 1 0.002357450 -0.001496022 -0.001639312 4 1 0.002278493 -0.001478135 -0.000366772 5 1 0.002275366 0.001477773 -0.000364846 6 1 0.002360071 0.001500370 -0.001640754 7 6 0.059525503 -0.016316861 -0.017599753 8 6 -0.003910718 -0.010030101 -0.007434581 9 1 -0.003465424 0.001554242 0.001104959 10 1 0.001285510 -0.000844861 -0.000862663 11 1 -0.002222072 0.001084791 0.002845708 12 6 -0.003923873 0.010026355 -0.007433966 13 6 0.059508607 0.016353959 -0.017609839 14 1 -0.002220719 -0.001085911 0.002845013 15 1 0.001284674 0.000845672 -0.000864093 16 1 -0.003464451 -0.001557427 0.001105188 ------------------------------------------------------------------- Cartesian Forces: Max 0.059525503 RMS 0.018977820 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 = 0.000014009 at pt 45 Maximum DWI gradient std dev = 0.003305377 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.30643 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386859 0.738400 -0.209715 2 6 0 1.387250 -0.737525 -0.209886 3 1 0 2.070960 1.223002 0.483071 4 1 0 1.377355 1.219410 -1.185596 5 1 0 1.377852 -1.218272 -1.185908 6 1 0 2.071808 -1.221925 0.482602 7 6 0 -0.249179 1.383325 0.486716 8 6 0 -1.243975 0.677346 -0.295535 9 1 0 -0.118479 1.070808 1.524253 10 1 0 -0.216601 2.464471 0.388543 11 1 0 -1.861837 1.241679 -0.989351 12 6 0 -1.243467 -0.678231 -0.295473 13 6 0 -0.248101 -1.383392 0.486809 14 1 0 -1.860927 -1.243097 -0.989210 15 1 0 -0.214839 -2.464543 0.388855 16 1 0 -0.117573 -1.070617 1.524298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475925 0.000000 3 H 1.087559 2.188907 0.000000 4 H 1.088028 2.186711 1.807083 0.000000 5 H 2.186687 1.088038 3.037385 2.437682 0.000000 6 H 2.188911 1.087567 2.444927 3.037313 1.807074 7 C 1.891445 2.767880 2.325674 2.338612 3.494741 8 C 2.632941 2.988736 3.448588 2.820889 3.355609 9 H 2.320168 2.923102 2.429169 3.098851 3.850177 10 H 2.430703 3.630873 2.604442 2.562964 4.310890 11 H 3.378631 3.883475 4.199436 3.245208 4.072540 12 C 2.988781 2.632776 3.899518 3.355901 2.820609 13 C 2.767714 1.891269 3.488745 3.494800 2.338583 14 H 3.883563 3.378403 4.869188 4.072958 3.244842 15 H 3.630780 2.430591 4.339555 4.311089 2.563150 16 H 2.922782 2.320094 3.336842 3.850008 3.098922 6 7 8 9 10 6 H 0.000000 7 C 3.489173 0.000000 8 C 3.899634 1.449118 0.000000 9 H 3.337516 1.091436 2.175587 0.000000 10 H 4.339952 1.086082 2.171928 1.800489 0.000000 11 H 4.869246 2.190777 1.087017 3.063772 2.469942 12 C 3.448485 2.418769 1.355578 2.763356 3.376227 13 C 2.325525 2.766718 2.418774 2.667618 3.849246 14 H 4.199177 3.416751 2.133054 3.835072 4.283465 15 H 2.604159 3.849265 3.376237 3.714447 4.929014 16 H 2.429282 2.667532 2.763322 2.141425 3.714376 11 12 13 14 15 11 H 0.000000 12 C 2.133050 0.000000 13 C 3.416751 1.449127 0.000000 14 H 2.484776 1.087015 2.190781 0.000000 15 H 4.283472 2.171931 1.086088 2.469938 0.000000 16 H 3.835049 2.175585 1.091445 3.063782 1.800478 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807044 4.0933223 2.5515845 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7264627253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712857440010E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058698347 0.023598056 0.025564579 2 6 -0.058673066 -0.023632081 0.025577194 3 1 0.001995606 -0.001653285 -0.001605069 4 1 0.001921922 -0.001637005 -0.000109509 5 1 0.001918546 0.001636308 -0.000107591 6 1 0.001997729 0.001657514 -0.001606289 7 6 0.061482626 -0.017699151 -0.019813750 8 6 -0.002707587 -0.007929213 -0.006938993 9 1 -0.003190304 0.001564771 0.000747360 10 1 0.001549279 -0.000936716 -0.001011710 11 1 -0.002350128 0.001192041 0.003166094 12 6 -0.002718670 0.007926436 -0.006938853 13 6 0.061462087 0.017735593 -0.019823416 14 1 -0.002348818 -0.001193174 0.003165419 15 1 0.001548115 0.000937555 -0.001012933 16 1 -0.003188989 -0.001567648 0.000747464 ------------------------------------------------------------------- Cartesian Forces: Max 0.061482626 RMS 0.019695157 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 = 0.000010192 at pt 45 Maximum DWI gradient std dev = 0.002476743 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56771 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370058 0.744825 -0.202347 2 6 0 1.370457 -0.743959 -0.202515 3 1 0 2.077107 1.217362 0.477975 4 1 0 1.383125 1.213796 -1.185719 5 1 0 1.383611 -1.212661 -1.186025 6 1 0 2.077963 -1.216271 0.477503 7 6 0 -0.231736 1.378206 0.480858 8 6 0 -1.244565 0.675351 -0.297406 9 1 0 -0.128564 1.075955 1.526385 10 1 0 -0.210984 2.461235 0.384903 11 1 0 -1.869901 1.245850 -0.978323 12 6 0 -1.244059 -0.676237 -0.297344 13 6 0 -0.230664 -1.378263 0.480948 14 1 0 -1.868987 -1.247273 -0.978183 15 1 0 -0.209226 -2.461303 0.385211 16 1 0 -0.127654 -1.075773 1.526431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488784 0.000000 3 H 1.089059 2.192990 0.000000 4 H 1.089552 2.190812 1.802637 0.000000 5 H 2.190788 1.089562 3.025697 2.426457 0.000000 6 H 2.192994 1.089068 2.433634 3.025613 1.802627 7 C 1.853020 2.745470 2.314441 2.326431 3.478567 8 C 2.617273 2.976875 3.453766 2.825558 3.355821 9 H 2.311717 2.923739 2.446252 3.108008 3.857668 10 H 2.406371 3.622055 2.606001 2.562057 4.302098 11 H 3.369050 3.880868 4.207195 3.259788 4.083228 12 C 2.976919 2.617112 3.900896 3.356119 2.825271 13 C 2.745306 1.852849 3.473196 3.478629 2.326393 14 H 3.880952 3.368825 4.875088 4.083646 3.259415 15 H 3.621963 2.406261 4.332264 4.302297 2.562229 16 H 2.923421 2.311643 3.349433 3.857504 3.108067 6 7 8 9 10 6 H 0.000000 7 C 3.473619 0.000000 8 C 3.901014 1.457917 0.000000 9 H 3.350107 1.093219 2.175352 0.000000 10 H 4.332655 1.087469 2.173296 1.796880 0.000000 11 H 4.875151 2.197797 1.086353 3.055271 2.467295 12 C 3.453673 2.418911 1.351588 2.764144 3.372896 13 C 2.314305 2.756469 2.418917 2.669560 3.840749 14 H 4.206946 3.420896 2.133036 3.833969 4.284858 15 H 2.605735 3.840767 3.372905 3.717658 4.922538 16 H 2.446372 2.669470 2.764110 2.151727 3.717587 11 12 13 14 15 11 H 0.000000 12 C 2.133033 0.000000 13 C 3.420897 1.457926 0.000000 14 H 2.493123 1.086351 2.197800 0.000000 15 H 4.284863 2.173298 1.087475 2.467290 0.000000 16 H 3.833947 2.175350 1.093228 3.055282 1.796868 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991407 4.1389386 2.5689430 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125993954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606535422359E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059562584 0.021729174 0.026332635 2 6 -0.059535358 -0.021761939 0.026344660 3 1 0.001543575 -0.001743364 -0.001487578 4 1 0.001478050 -0.001734529 0.000142826 5 1 0.001474703 0.001733525 0.000144650 6 1 0.001545250 0.001747360 -0.001488544 7 6 0.061372276 -0.018386479 -0.021366586 8 6 -0.001432141 -0.006014533 -0.006256774 9 1 -0.002781828 0.001517587 0.000372313 10 1 0.001775503 -0.000990948 -0.001142983 11 1 -0.002389513 0.001253980 0.003404920 12 6 -0.001441493 0.006012749 -0.006257002 13 6 0.061348125 0.018420819 -0.021375130 14 1 -0.002388283 -0.001255075 0.003404256 15 1 0.001774092 0.000991791 -0.001144044 16 1 -0.002780373 -0.001520116 0.000372381 ------------------------------------------------------------------- Cartesian Forces: Max 0.061372276 RMS 0.019788337 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= -0.0038917419 Current lowest Hessian eigenvalue = 0.0003091121 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007938 at pt 45 Maximum DWI gradient std dev = 0.001967857 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82899 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353088 0.750712 -0.194794 2 6 0 1.353495 -0.749856 -0.194959 3 1 0 2.081709 1.211453 0.473319 4 1 0 1.387388 1.207878 -1.185013 5 1 0 1.387863 -1.206745 -1.185313 6 1 0 2.082570 -1.210349 0.472844 7 6 0 -0.214394 1.372933 0.474592 8 6 0 -1.244800 0.673843 -0.299086 9 1 0 -0.137242 1.080938 1.527270 10 1 0 -0.204626 2.457843 0.380813 11 1 0 -1.878064 1.250209 -0.966498 12 6 0 -1.244297 -0.674729 -0.299024 13 6 0 -0.213329 -1.372980 0.474680 14 1 0 -1.877146 -1.251635 -0.966361 15 1 0 -0.202874 -2.457909 0.381118 16 1 0 -0.136327 -1.080764 1.527317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500568 0.000000 3 H 1.090663 2.196275 0.000000 4 H 1.091197 2.194101 1.797821 0.000000 5 H 2.194078 1.091206 3.013332 2.414623 0.000000 6 H 2.196280 1.090672 2.421803 3.013236 1.797809 7 C 1.814452 2.722647 2.301775 2.312410 3.460817 8 C 2.601117 2.964608 3.457065 2.828157 3.354538 9 H 2.301226 2.922358 2.459999 3.114016 3.862325 10 H 2.381616 3.612283 2.605643 2.559049 4.291617 11 H 3.359370 3.877951 4.213594 3.273028 4.092772 12 C 2.964651 2.600961 3.900835 3.354840 2.827864 13 C 2.722486 1.814287 3.456371 3.460882 2.312364 14 H 3.878031 3.359149 4.879756 4.093189 3.272650 15 H 3.612193 2.381510 4.323429 4.291816 2.559210 16 H 2.922042 2.301152 3.359294 3.862165 3.114063 6 7 8 9 10 6 H 0.000000 7 C 3.456789 0.000000 8 C 3.900955 1.465961 0.000000 9 H 3.359967 1.095146 2.174394 0.000000 10 H 4.323814 1.088999 2.174139 1.792978 0.000000 11 H 4.879823 2.204450 1.085661 3.045980 2.464552 12 C 3.456980 2.419112 1.348572 2.764650 3.369881 13 C 2.301652 2.745914 2.419118 2.671227 3.831983 14 H 4.213355 3.424829 2.133679 3.832279 4.286307 15 H 2.605392 3.831999 3.369890 3.720405 4.915752 16 H 2.460123 2.671133 2.764617 2.161703 3.720333 11 12 13 14 15 11 H 0.000000 12 C 2.133675 0.000000 13 C 3.424830 1.465970 0.000000 14 H 2.501845 1.085660 2.204452 0.000000 15 H 4.286312 2.174140 1.089005 2.464545 0.000000 16 H 3.832257 2.174392 1.095154 3.045993 1.792966 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195214 4.1872192 2.5869445 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1247786100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501290999225E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 -0.058705766 0.019420846 0.026339779 2 6 -0.058676832 -0.019451146 0.026350593 3 1 0.001070651 -0.001772480 -0.001312324 4 1 0.001014696 -0.001778162 0.000360206 5 1 0.001011582 0.001776924 0.000361867 6 1 0.001071954 0.001776180 -0.001313019 7 6 0.059568174 -0.018390872 -0.022231726 8 6 -0.000219369 -0.004442505 -0.005500379 9 1 -0.002312476 0.001436922 0.000025553 10 1 0.001948642 -0.001004431 -0.001253498 11 1 -0.002360778 0.001275592 0.003570916 12 6 -0.000227427 0.004441642 -0.005500897 13 6 0.059540602 0.018421953 -0.022238557 14 1 -0.002359664 -0.001276609 0.003570256 15 1 0.001947050 0.001005247 -0.001254420 16 1 -0.002311040 -0.001439102 0.000025653 ------------------------------------------------------------------- Cartesian Forces: Max 0.059568174 RMS 0.019354727 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 = 0.000006797 at pt 67 Maximum DWI gradient std dev = 0.001661073 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09029 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336000 0.756085 -0.187075 2 6 0 1.336416 -0.755237 -0.187237 3 1 0 2.084827 1.205319 0.469172 4 1 0 1.390203 1.201670 -1.183584 5 1 0 1.390667 -1.200542 -1.183878 6 1 0 2.085691 -1.204202 0.468695 7 6 0 -0.197189 1.367568 0.467951 8 6 0 -1.244701 0.672700 -0.300597 9 1 0 -0.144546 1.085791 1.527029 10 1 0 -0.197541 2.454350 0.376227 11 1 0 -1.886326 1.254741 -0.953793 12 6 0 -1.244201 -0.673586 -0.300535 13 6 0 -0.196133 -1.367607 0.468037 14 1 0 -1.885405 -1.256170 -0.953658 15 1 0 -0.195794 -2.454413 0.376528 16 1 0 -0.143625 -1.085624 1.527075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511322 0.000000 3 H 1.092342 2.198811 0.000000 4 H 1.092938 2.196608 1.792795 0.000000 5 H 2.196587 1.092947 3.000433 2.402212 0.000000 6 H 2.198817 1.092351 2.409522 3.000325 1.792783 7 C 1.775849 2.699540 2.287777 2.296715 3.441659 8 C 2.584543 2.951952 3.458610 2.828815 3.351774 9 H 2.288859 2.919133 2.470516 3.117098 3.864351 10 H 2.356515 3.601662 2.603444 2.554045 4.279553 11 H 3.349612 3.874750 4.218688 3.285006 4.101224 12 C 2.951994 2.584392 3.899379 3.352080 2.828516 13 C 2.699384 1.775693 3.438419 3.441728 2.296665 14 H 3.874825 3.349398 4.883248 4.101640 3.284622 15 H 3.601575 2.356417 4.313172 4.279752 2.554197 16 H 2.918818 2.288786 3.366538 3.864196 3.117134 6 7 8 9 10 6 H 0.000000 7 C 3.438829 0.000000 8 C 3.899498 1.473360 0.000000 9 H 3.367209 1.097185 2.172833 0.000000 10 H 4.313549 1.090646 2.174606 1.788884 0.000000 11 H 4.883318 2.210717 1.084951 3.035921 2.461709 12 C 3.458533 2.419320 1.346285 2.764894 3.367118 13 C 2.287668 2.735175 2.419327 2.672692 3.823059 14 H 4.218459 3.428563 2.134837 3.830036 4.287824 15 H 2.603209 3.823075 3.367126 3.722811 4.908764 16 H 2.470644 2.672595 2.764861 2.171415 3.722738 11 12 13 14 15 11 H 0.000000 12 C 2.134833 0.000000 13 C 3.428565 1.473368 0.000000 14 H 2.510911 1.084950 2.210717 0.000000 15 H 4.287829 2.174607 1.090652 2.461700 0.000000 16 H 3.830016 2.172833 1.097193 3.035938 1.788872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417291 4.2380169 2.6055175 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3617034812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399711947018E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056233447 0.016828392 0.025610938 2 6 -0.056203140 -0.016855181 0.025620029 3 1 0.000623403 -0.001746886 -0.001099727 4 1 0.000579111 -0.001774579 0.000525763 5 1 0.000576380 0.001773213 0.000527217 6 1 0.000624418 0.001750271 -0.001100149 7 6 0.056232721 -0.017709294 -0.022374998 8 6 0.000856278 -0.003218394 -0.004723045 9 1 -0.001832486 0.001341059 -0.000266332 10 1 0.002057109 -0.000974901 -0.001341165 11 1 -0.002278378 0.001260248 0.003666838 12 6 0.000849091 0.003218327 -0.004723788 13 6 0.056202147 0.017736143 -0.022379643 14 1 -0.002277417 -0.001261156 0.003666173 15 1 0.002055399 0.000975654 -0.001341960 16 1 -0.001831189 -0.001342917 -0.000266149 ------------------------------------------------------------------- Cartesian Forces: Max 0.056233447 RMS 0.018427531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006510 at pt 29 Maximum DWI gradient std dev = 0.001489263 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35159 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318840 0.760953 -0.179204 2 6 0 1.319265 -0.760113 -0.179363 3 1 0 2.086551 1.198973 0.465590 4 1 0 1.391665 1.195151 -1.181536 5 1 0 1.392120 -1.194028 -1.181825 6 1 0 2.087420 -1.197845 0.465112 7 6 0 -0.180158 1.362179 0.460953 8 6 0 -1.244283 0.671823 -0.301959 9 1 0 -0.150554 1.090596 1.525781 10 1 0 -0.189728 2.450821 0.371061 11 1 0 -1.894738 1.259447 -0.940051 12 6 0 -1.243784 -0.672709 -0.301897 13 6 0 -0.179113 -1.362210 0.461038 14 1 0 -1.893813 -1.260880 -0.939918 15 1 0 -0.187988 -2.450881 0.371360 16 1 0 -0.149630 -1.090436 1.525829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521067 0.000000 3 H 1.094076 2.200617 0.000000 4 H 1.094760 2.198329 1.787710 0.000000 5 H 2.198311 1.094770 2.987084 2.389179 0.000000 6 H 2.200624 1.094083 2.396818 2.986964 1.787696 7 C 1.737317 2.676266 2.272582 2.279539 3.421254 8 C 2.567608 2.938920 3.458537 2.827675 3.347564 9 H 2.274809 2.914277 2.477981 3.117521 3.863998 10 H 2.331141 3.590282 2.599520 2.547168 4.265984 11 H 3.339831 3.871316 4.222576 3.295890 4.108702 12 C 2.938960 2.567465 3.896584 3.347874 2.827373 13 C 2.676116 1.737173 3.419491 3.421328 2.279486 14 H 3.871387 3.339623 4.885656 4.109116 3.295504 15 H 3.590199 2.331052 4.301610 4.266185 2.547313 16 H 2.913963 2.274740 3.371351 3.863847 3.117549 6 7 8 9 10 6 H 0.000000 7 C 3.419890 0.000000 8 C 3.896703 1.480198 0.000000 9 H 3.372018 1.099314 2.170771 0.000000 10 H 4.301977 1.092388 2.174827 1.784692 0.000000 11 H 4.885729 2.216562 1.084230 3.025064 2.458748 12 C 3.458466 2.419507 1.344533 2.764924 3.364572 13 C 2.272488 2.724390 2.419513 2.674089 3.814107 14 H 4.222357 3.432127 2.136404 3.827279 4.289440 15 H 2.599302 3.814121 3.364580 3.725070 4.901702 16 H 2.478113 2.673988 2.764892 2.181032 3.724996 11 12 13 14 15 11 H 0.000000 12 C 2.136401 0.000000 13 C 3.432129 1.480205 0.000000 14 H 2.520328 1.084229 2.216561 0.000000 15 H 4.289444 2.174828 1.092394 2.458738 0.000000 16 H 3.827259 2.170772 1.099322 3.025084 1.784680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656209 4.2911914 2.6245737 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6219223348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304317670341E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052136182 0.014011770 0.024129099 2 6 -0.052105120 -0.014034141 0.024136121 3 1 0.000233668 -0.001671007 -0.000865565 4 1 0.000204468 -0.001727903 0.000630336 5 1 0.000202224 0.001726532 0.000631559 6 1 0.000234475 0.001674090 -0.000865734 7 6 0.051392828 -0.016318710 -0.021748320 8 6 0.001747733 -0.002289610 -0.003944886 9 1 -0.001377049 0.001243762 -0.000488102 10 1 0.002091368 -0.000900142 -0.001404219 11 1 -0.002151937 0.001208959 0.003689672 12 6 0.001741040 0.002290168 -0.003945793 13 6 0.051360017 0.016340507 -0.021750470 14 1 -0.002151162 -0.001209725 0.003689004 15 1 0.002089606 0.000900789 -0.001404901 16 1 -0.001375977 -0.001245337 -0.000487800 ------------------------------------------------------------------- Cartesian Forces: Max 0.052136182 RMS 0.017000286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006751 at pt 29 Maximum DWI gradient std dev = 0.001431422 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 = 2.61289 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301652 0.765304 -0.171183 2 6 0 1.302088 -0.764471 -0.171340 3 1 0 2.086986 1.192395 0.462629 4 1 0 1.391891 1.188250 -1.178969 5 1 0 1.392338 -1.187132 -1.179253 6 1 0 2.087857 -1.191254 0.462152 7 6 0 -0.163345 1.356853 0.453604 8 6 0 -1.243548 0.671141 -0.303186 9 1 0 -0.155383 1.095506 1.523634 10 1 0 -0.181152 2.447334 0.365164 11 1 0 -1.903416 1.264354 -0.925001 12 6 0 -1.243052 -0.672027 -0.303125 13 6 0 -0.162311 -1.356878 0.453689 14 1 0 -1.902488 -1.265790 -0.924872 15 1 0 -0.179419 -2.447392 0.365460 16 1 0 -0.154454 -1.095352 1.523683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529774 0.000000 3 H 1.095845 2.201660 0.000000 4 H 1.096658 2.199204 1.782700 0.000000 5 H 2.199190 1.096666 2.973292 2.375382 0.000000 6 H 2.201670 1.095851 2.383650 2.973161 1.782688 7 C 1.698972 2.652935 2.256351 2.261080 3.399741 8 C 2.550360 2.925513 3.456970 2.824878 3.341941 9 H 2.259290 2.908036 2.482607 3.115561 3.861538 10 H 2.305559 3.578201 2.593997 2.538524 4.250934 11 H 3.330128 3.867737 4.225400 3.305954 4.115388 12 C 2.925551 2.550226 3.892506 3.342253 2.824573 13 C 2.652792 1.698844 3.399737 3.399822 2.261028 14 H 3.867803 3.329930 4.887099 4.115799 3.305567 15 H 3.578124 2.305481 4.288832 4.251137 2.538664 16 H 2.907724 2.259226 3.373970 3.861392 3.115582 6 7 8 9 10 6 H 0.000000 7 C 3.400123 0.000000 8 C 3.892624 1.486530 0.000000 9 H 3.374633 1.101512 2.168286 0.000000 10 H 4.289188 1.094206 2.174911 1.780493 0.000000 11 H 4.887174 2.221926 1.083504 3.013295 2.455638 12 C 3.456907 2.419661 1.343167 2.764823 3.362239 13 C 2.256271 2.713731 2.419668 2.675634 3.805288 14 H 4.225192 3.435560 2.138316 3.824039 4.291209 15 H 2.593795 3.805300 3.362247 3.727475 4.894726 16 H 2.482742 2.675529 2.764792 2.190858 3.727399 11 12 13 14 15 11 H 0.000000 12 C 2.138313 0.000000 13 C 3.435563 1.486536 0.000000 14 H 2.530144 1.083503 2.221923 0.000000 15 H 4.291214 2.174912 1.094211 2.455627 0.000000 16 H 3.824021 2.168289 1.101519 3.013319 1.780482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910427 4.3466295 2.6440065 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9039871003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217737426040E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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 -0.046322316 0.010983424 0.021847586 2 6 -0.046291608 -0.011000612 0.021852423 3 1 -0.000075765 -0.001546083 -0.000621904 4 1 -0.000084893 -0.001638166 0.000669155 5 1 -0.000086596 0.001636918 0.000670137 6 1 -0.000075101 0.001548887 -0.000621843 7 6 0.044991016 -0.014176372 -0.020289241 8 6 0.002413950 -0.001589707 -0.003166343 9 1 -0.000971475 0.001155644 -0.000630581 10 1 0.002041754 -0.000777603 -0.001440667 11 1 -0.001986796 0.001119287 0.003629746 12 6 0.002407459 0.001590682 -0.003167322 13 6 0.044957282 0.014192472 -0.020288827 14 1 -0.001986249 -0.001119893 0.003629078 15 1 0.002040017 0.000778111 -0.001441246 16 1 -0.000970680 -0.001156990 -0.000630150 ------------------------------------------------------------------- Cartesian Forces: Max 0.046322316 RMS 0.015042010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509328 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87419 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284495 0.769076 -0.163003 2 6 0 1.284943 -0.768249 -0.163159 3 1 0 2.086228 1.185517 0.460373 4 1 0 1.391011 1.180821 -1.175971 5 1 0 1.391451 -1.179709 -1.176251 6 1 0 2.087103 -1.184364 0.459896 7 6 0 -0.146817 1.351719 0.445878 8 6 0 -1.242483 0.670598 -0.304286 9 1 0 -0.159179 1.100801 1.520665 10 1 0 -0.171710 2.444005 0.358247 11 1 0 -1.912592 1.269512 -0.908166 12 6 0 -1.241990 -0.671484 -0.304226 13 6 0 -0.145796 -1.351738 0.445963 14 1 0 -1.911662 -1.270950 -0.908040 15 1 0 -0.169985 -2.444061 0.358540 16 1 0 -0.158247 -1.100652 1.520716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537325 0.000000 3 H 1.097632 2.201829 0.000000 4 H 1.098627 2.199071 1.777912 0.000000 5 H 2.199062 1.098635 2.958978 2.360531 0.000000 6 H 2.201842 1.097638 2.369881 2.958835 1.777900 7 C 1.660983 2.629663 2.239269 2.241543 3.377232 8 C 2.532840 2.911715 3.454007 2.820541 3.334902 9 H 2.242538 2.900706 2.484602 3.111484 3.857270 10 H 2.279829 3.565428 2.586988 2.528151 4.234319 11 H 3.320703 3.864160 4.227353 3.315626 4.121559 12 C 2.911749 2.532716 3.887171 3.335216 2.820236 13 C 2.629530 1.660875 3.379320 3.377322 2.241495 14 H 3.864221 3.320518 4.887730 4.121967 3.315240 15 H 3.565357 2.279766 4.274892 4.234525 2.528290 16 H 2.900397 2.242482 3.374695 3.857128 3.111502 6 7 8 9 10 6 H 0.000000 7 C 3.379691 0.000000 8 C 3.887287 1.492366 0.000000 9 H 3.375350 1.103757 2.165426 0.000000 10 H 4.275234 1.096078 2.174966 1.776393 0.000000 11 H 4.887807 2.226691 1.082780 3.000357 2.452327 12 C 3.453952 2.419795 1.342082 2.764724 3.360154 13 C 2.239207 2.703457 2.419802 2.677706 3.796845 14 H 4.227158 3.438919 2.140544 3.820341 4.293227 15 H 2.586804 3.796855 3.360163 3.730509 4.888066 16 H 2.484742 2.677598 2.764694 2.201453 3.730430 11 12 13 14 15 11 H 0.000000 12 C 2.140541 0.000000 13 C 3.438922 1.492370 0.000000 14 H 2.540461 1.082780 2.226686 0.000000 15 H 4.293232 2.174967 1.096083 2.452316 0.000000 16 H 3.820323 2.165432 1.103763 3.000386 1.776383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178151 4.4042489 2.6636657 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2063693083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142809189583E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038649144 0.007749213 0.018702379 2 6 -0.038620666 -0.007760697 0.018705260 3 1 -0.000287023 -0.001368525 -0.000378307 4 1 -0.000268938 -0.001499324 0.000640220 5 1 -0.000270089 0.001498329 0.000640973 6 1 -0.000286459 0.001371076 -0.000378049 7 6 0.036931364 -0.011226793 -0.017926170 8 6 0.002802522 -0.001055826 -0.002372880 9 1 -0.000634959 0.001085411 -0.000687815 10 1 0.001895747 -0.000604585 -0.001447514 11 1 -0.001783601 0.000983583 0.003467577 12 6 0.002796044 0.001056968 -0.002373820 13 6 0.036898853 0.011236838 -0.017923500 14 1 -0.001783325 -0.000984013 0.003466924 15 1 0.001894129 0.000604930 -0.001448006 16 1 -0.000634457 -0.001086585 -0.000687272 ------------------------------------------------------------------- Cartesian Forces: Max 0.038649144 RMS 0.012510830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007994 at pt 19 Maximum DWI gradient std dev = 0.001813960 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13548 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267482 0.772119 -0.154628 2 6 0 1.267943 -0.771296 -0.154782 3 1 0 2.084357 1.178208 0.458992 4 1 0 1.389187 1.172600 -1.172610 5 1 0 1.389622 -1.171492 -1.172886 6 1 0 2.085235 -1.177040 0.458517 7 6 0 -0.130710 1.347018 0.437685 8 6 0 -1.241046 0.670158 -0.305242 9 1 0 -0.162143 1.107048 1.516898 10 1 0 -0.161175 2.441042 0.349698 11 1 0 -1.922741 1.274994 -0.888644 12 6 0 -1.240556 -0.671043 -0.305182 13 6 0 -0.129705 -1.347034 0.437772 14 1 0 -1.921810 -1.276435 -0.888522 15 1 0 -0.159459 -2.441097 0.349989 16 1 0 -0.161210 -1.106906 1.516952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543415 0.000000 3 H 1.099419 2.200867 0.000000 4 H 1.100675 2.197590 1.773533 0.000000 5 H 2.197588 1.100681 2.943939 2.344092 0.000000 6 H 2.200883 1.099422 2.355248 2.943784 1.773523 7 C 1.623665 2.606627 2.221593 2.221162 3.353841 8 C 2.515114 2.897492 3.449707 2.814765 3.326395 9 H 2.224861 2.892722 2.484148 3.105540 3.851579 10 H 2.254043 3.551900 2.578586 2.515947 4.215880 11 H 3.311976 3.860870 4.228750 3.325656 4.127692 12 C 2.897523 2.515003 3.880559 3.326710 2.814462 13 C 2.606507 1.623581 3.358477 3.353941 2.221124 14 H 3.860927 3.311807 4.887784 4.128096 3.325276 15 H 3.551838 2.253998 4.259807 4.216091 2.516088 16 H 2.892417 2.224817 3.373959 3.851445 3.105557 6 7 8 9 10 6 H 0.000000 7 C 3.358827 0.000000 8 C 3.880672 1.497640 0.000000 9 H 3.374602 1.106017 2.162198 0.000000 10 H 4.260131 1.097979 2.175109 1.772540 0.000000 11 H 4.887861 2.230630 1.082078 2.985723 2.448729 12 C 3.449660 2.419955 1.341202 2.764879 3.358424 13 C 2.221550 2.694052 2.419962 2.681060 3.789231 14 H 4.228569 3.442291 2.143100 3.816210 4.295656 15 H 2.578424 3.789239 3.358433 3.735106 4.882140 16 H 2.484294 2.680950 2.764851 2.213955 3.735027 11 12 13 14 15 11 H 0.000000 12 C 2.143097 0.000000 13 C 3.442294 1.497643 0.000000 14 H 2.551429 1.082077 2.230623 0.000000 15 H 4.295662 2.175112 1.097982 2.448720 0.000000 16 H 3.816194 2.162207 1.106022 2.985759 1.772532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456471 4.4639579 2.6832623 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5267106785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825747113799E-02 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028979339 0.004370235 0.014635680 2 6 -0.028956001 -0.004375891 0.014637306 3 1 -0.000384248 -0.001127376 -0.000143822 4 1 -0.000327110 -0.001295531 0.000544760 5 1 -0.000327747 0.001294904 0.000545320 6 1 -0.000383787 0.001129670 -0.000143405 7 6 0.027155856 -0.007426158 -0.014597868 8 6 0.002825624 -0.000633158 -0.001532123 9 1 -0.000383181 0.001040895 -0.000656201 10 1 0.001633746 -0.000379838 -0.001419209 11 1 -0.001535102 0.000785006 0.003166043 12 6 0.002819134 0.000634147 -0.001532874 13 6 0.027127857 0.007430291 -0.014593805 14 1 -0.001535144 -0.000785259 0.003165437 15 1 0.001632381 0.000380016 -0.001419637 16 1 -0.000382939 -0.001041953 -0.000655602 ------------------------------------------------------------------- Cartesian Forces: Max 0.028979339 RMS 0.009378824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008677 at pt 19 Maximum DWI gradient std dev = 0.002626477 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.39672 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250946 0.774068 -0.145968 2 6 0 1.251421 -0.773247 -0.146122 3 1 0 2.081422 1.170257 0.458943 4 1 0 1.386760 1.163087 -1.168913 5 1 0 1.387191 -1.161983 -1.169184 6 1 0 2.082304 -1.169071 0.458472 7 6 0 -0.115382 1.343354 0.428772 8 6 0 -1.239163 0.669798 -0.305947 9 1 0 -0.164633 1.115689 1.512244 10 1 0 -0.149086 2.438949 0.337983 11 1 0 -1.934971 1.280851 -0.864531 12 6 0 -1.238678 -0.670683 -0.305887 13 6 0 -0.114394 -1.343368 0.428862 14 1 0 -1.934041 -1.282293 -0.864412 15 1 0 -0.147380 -2.439003 0.338271 16 1 0 -0.163698 -1.115556 1.512302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547315 0.000000 3 H 1.101169 2.198229 0.000000 4 H 1.102813 2.194039 1.769893 0.000000 5 H 2.194043 1.102817 2.927814 2.325070 0.000000 6 H 2.198247 1.101170 2.339328 2.927648 1.769886 7 C 1.587850 2.584309 2.203820 2.200346 3.329850 8 C 2.497421 2.882869 3.444097 2.807760 3.316374 9 H 2.206861 2.885042 2.481368 3.098010 3.845257 10 H 2.228481 3.537510 2.568926 2.501476 4.195046 11 H 3.305031 3.858565 4.230275 3.337726 4.134853 12 C 2.882899 2.497326 3.872607 3.316692 2.807463 13 C 2.584206 1.587796 3.337788 3.329965 2.200321 14 H 3.858617 3.304881 4.887762 4.135254 3.337356 15 H 3.537461 2.228458 4.243687 4.195264 2.501622 16 H 2.884746 2.206832 3.372695 3.845133 3.098029 6 7 8 9 10 6 H 0.000000 7 C 3.338111 0.000000 8 C 3.872715 1.502123 0.000000 9 H 3.373320 1.108227 2.158530 0.000000 10 H 4.243987 1.099867 2.175502 1.769222 0.000000 11 H 4.887837 2.233258 1.081457 2.968237 2.444712 12 C 3.444061 2.420302 1.340481 2.765917 3.357319 13 C 2.203801 2.686722 2.420308 2.687602 3.783568 14 H 4.230115 3.445848 2.146019 3.811774 4.298775 15 H 2.568787 3.783575 3.357328 3.743574 4.877952 16 H 2.481521 2.687491 2.765890 2.231245 3.743494 11 12 13 14 15 11 H 0.000000 12 C 2.146017 0.000000 13 C 3.445851 1.502124 0.000000 14 H 2.563144 1.081457 2.233250 0.000000 15 H 4.298782 2.175506 1.099868 2.444705 0.000000 16 H 3.811759 2.158543 1.108229 2.968281 1.769217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736857 4.5253227 2.7019488 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8577453601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400109542932E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017374460 0.001124436 0.009676959 2 6 -0.017360174 -0.001124817 0.009678578 3 1 -0.000352713 -0.000800303 0.000069021 4 1 -0.000232035 -0.000993152 0.000392610 5 1 -0.000232258 0.000992968 0.000393043 6 1 -0.000352419 0.000802251 0.000069552 7 6 0.015877328 -0.002840027 -0.010330656 8 6 0.002307908 -0.000274556 -0.000580057 9 1 -0.000228205 0.001028601 -0.000538391 10 1 0.001221951 -0.000111301 -0.001343360 11 1 -0.001213765 0.000488177 0.002651026 12 6 0.002301708 0.000274961 -0.000580415 13 6 0.015858390 0.002839287 -0.010326832 14 1 -0.001214161 -0.000488278 0.002650540 15 1 0.001221031 0.000111339 -0.001343769 16 1 -0.000228125 -0.001029586 -0.000537848 ------------------------------------------------------------------- Cartesian Forces: Max 0.017374460 RMS 0.005716286 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 = 0.000008739 at pt 19 Maximum DWI gradient std dev = 0.005016483 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 3.65768 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236576 0.774056 -0.136915 2 6 0 1.237063 -0.773232 -0.137066 3 1 0 2.077554 1.161697 0.461863 4 1 0 1.385387 1.151610 -1.164690 5 1 0 1.385817 -1.150505 -1.164955 6 1 0 2.078439 -1.160486 0.461401 7 6 0 -0.102296 1.342918 0.418349 8 6 0 -1.236917 0.669527 -0.305766 9 1 0 -0.167588 1.131785 1.506268 10 1 0 -0.134909 2.439486 0.318011 11 1 0 -1.952331 1.286439 -0.831628 12 6 0 -1.236439 -0.670411 -0.305706 13 6 0 -0.101324 -1.342936 0.418443 14 1 0 -1.951409 -1.287884 -0.831514 15 1 0 -0.133212 -2.439542 0.318292 16 1 0 -0.166652 -1.131667 1.506334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547288 0.000000 3 H 1.102744 2.192965 0.000000 4 H 1.104995 2.187014 1.767730 0.000000 5 H 2.187024 1.104997 2.910552 2.302115 0.000000 6 H 2.192981 1.102743 2.322184 2.910375 1.767726 7 C 1.557081 2.565241 2.187803 2.180782 3.307339 8 C 2.481453 2.868900 3.437616 2.801184 3.305973 9 H 2.190821 2.881437 2.476357 3.089683 3.841529 10 H 2.204901 3.522920 2.558991 2.483612 4.171311 11 H 3.303679 3.859650 4.234224 3.357003 4.146449 12 C 2.868934 2.481375 3.863720 3.306295 2.800897 13 C 2.565162 1.557059 3.320028 3.307473 2.180772 14 H 3.859704 3.303555 4.889357 4.146847 3.356655 15 H 3.522888 2.204902 4.228123 4.171540 2.483765 16 H 2.881162 2.190811 3.374448 3.841425 3.089708 6 7 8 9 10 6 H 0.000000 7 C 3.320315 0.000000 8 C 3.863816 1.505046 0.000000 9 H 3.375040 1.110139 2.154209 0.000000 10 H 4.228389 1.101632 2.176299 1.767231 0.000000 11 H 4.889425 2.233442 1.081170 2.945332 2.440125 12 C 3.437592 2.421577 1.339938 2.770127 3.357656 13 C 2.187807 2.685855 2.421581 2.704071 3.783904 14 H 4.234092 3.450000 2.149038 3.808154 4.302832 15 H 2.558879 3.783909 3.357666 3.763887 4.879028 16 H 2.476519 2.703964 2.770103 2.263452 3.763808 11 12 13 14 15 11 H 0.000000 12 C 2.149037 0.000000 13 C 3.450003 1.505047 0.000000 14 H 2.574323 1.081170 2.233436 0.000000 15 H 4.302841 2.176305 1.101631 2.440125 0.000000 16 H 3.808143 2.154226 1.110139 2.945385 1.767229 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972626 4.5842230 2.7155930 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1563287724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= -0.000474 0.000000 0.000620 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165449075678E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005259766 -0.000923306 0.004421105 2 6 -0.005257152 0.000926386 0.004424005 3 1 -0.000193950 -0.000367665 0.000234778 4 1 0.000045374 -0.000540348 0.000228358 5 1 0.000045403 0.000540545 0.000228739 6 1 -0.000193960 0.000368967 0.000235369 7 6 0.004775337 0.001780689 -0.005695768 8 6 0.000903492 0.000045742 0.000584975 9 1 -0.000158432 0.001035512 -0.000375009 10 1 0.000623671 0.000132057 -0.001186938 11 1 -0.000731228 0.000037672 0.001785936 12 6 0.000898649 -0.000046475 0.000585231 13 6 0.004769382 -0.001783613 -0.005694399 14 1 -0.000731927 -0.000037682 0.001785727 15 1 0.000623418 -0.000132084 -0.001187401 16 1 -0.000158312 -0.001036398 -0.000374708 ------------------------------------------------------------------- Cartesian Forces: Max 0.005695768 RMS 0.002188633 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 = 0.000006308 at pt 33 Maximum DWI gradient std dev = 0.014486254 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25793 NET REACTION COORDINATE UP TO THIS POINT = 3.91561 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231806 0.772316 -0.128954 2 6 0 1.232293 -0.771483 -0.129096 3 1 0 2.074113 1.156121 0.471882 4 1 0 1.392872 1.142094 -1.159194 5 1 0 1.393306 -1.140980 -1.159448 6 1 0 2.074995 -1.154882 0.471441 7 6 0 -0.096767 1.350992 0.405981 8 6 0 -1.236672 0.669397 -0.302010 9 1 0 -0.171760 1.165460 1.498653 10 1 0 -0.123839 2.446487 0.281223 11 1 0 -1.975125 1.286721 -0.795052 12 6 0 -1.236204 -0.670284 -0.301949 13 6 0 -0.095802 -1.351016 0.406075 14 1 0 -1.974221 -1.288171 -0.794938 15 1 0 -0.122141 -2.446547 0.281488 16 1 0 -0.170817 -1.165366 1.498725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543799 0.000000 3 H 1.103536 2.187577 0.000000 4 H 1.106379 2.179143 1.767682 0.000000 5 H 2.179152 1.106380 2.898519 2.283075 0.000000 6 H 2.187587 1.103534 2.311004 2.898339 1.767680 7 C 1.544709 2.560782 2.180605 2.170814 3.298607 8 C 2.476677 2.863883 3.434692 2.805835 3.305972 9 H 2.184872 2.893559 2.469472 3.084279 3.851571 10 H 2.192913 3.516075 2.555854 2.465087 4.152973 11 H 3.315525 3.868751 4.244822 3.390711 4.168075 12 C 2.863931 2.476611 3.859116 3.306301 2.805563 13 C 2.560730 1.544702 3.316414 3.298760 2.170810 14 H 3.868819 3.315426 4.895755 4.168476 3.390394 15 H 3.516066 2.192923 4.223624 4.153213 2.465234 16 H 2.893321 2.184872 3.388720 3.851498 3.084308 6 7 8 9 10 6 H 0.000000 7 C 3.316661 0.000000 8 C 3.859192 1.505060 0.000000 9 H 3.389257 1.110846 2.150001 0.000000 10 H 4.223851 1.102908 2.176375 1.767897 0.000000 11 H 4.895805 2.230435 1.081431 2.920259 2.435300 12 C 3.434678 2.425910 1.339681 2.783014 3.360314 13 C 2.180620 2.702008 2.425910 2.744476 3.799658 14 H 4.244719 3.454305 2.149193 3.811789 4.304614 15 H 2.555756 3.799663 3.360320 3.811896 4.893034 16 H 2.469634 2.744382 2.782993 2.330826 3.811824 11 12 13 14 15 11 H 0.000000 12 C 2.149192 0.000000 13 C 3.454304 1.505062 0.000000 14 H 2.574892 1.081430 2.230435 0.000000 15 H 4.304622 2.176383 1.102907 2.435309 0.000000 16 H 3.811781 2.150019 1.110846 2.920315 1.767897 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962886 4.6135237 2.7083616 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164777905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= -0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587237899310E-03 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.37D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131102 -0.000305020 0.001842799 2 6 0.000130213 0.000308024 0.001845589 3 1 -0.000075859 -0.000070036 0.000304216 4 1 0.000302025 -0.000149529 0.000177919 5 1 0.000302179 0.000149769 0.000178232 6 1 -0.000076029 0.000070553 0.000304769 7 6 0.000439047 0.003135026 -0.003416318 8 6 -0.000621018 0.000146279 0.001530980 9 1 -0.000068858 0.000932080 -0.000337049 10 1 0.000154800 0.000055045 -0.000939954 11 1 -0.000259630 -0.000239938 0.000835766 12 6 -0.000623362 -0.000147680 0.001531454 13 6 0.000439231 -0.003136875 -0.003416780 14 1 -0.000260148 0.000239984 0.000835892 15 1 0.000154862 -0.000054961 -0.000940412 16 1 -0.000068554 -0.000932720 -0.000337102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416780 RMS 0.001135350 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 = 0.000000300 at pt 82 Maximum DWI gradient std dev = 0.029677937 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25037 NET REACTION COORDINATE UP TO THIS POINT = 4.16598 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233619 0.771819 -0.122819 2 6 0 1.234104 -0.770976 -0.122953 3 1 0 2.071096 1.153978 0.486461 4 1 0 1.408637 1.138161 -1.152460 5 1 0 1.409081 -1.137037 -1.152702 6 1 0 2.071973 -1.152723 0.486044 7 6 0 -0.095547 1.361787 0.393539 8 6 0 -1.239483 0.669278 -0.295403 9 1 0 -0.173916 1.203820 1.490284 10 1 0 -0.119467 2.454454 0.240555 11 1 0 -1.992685 1.282773 -0.770952 12 6 0 -1.239022 -0.670170 -0.295341 13 6 0 -0.094581 -1.361816 0.393631 14 1 0 -1.991798 -1.284231 -0.770833 15 1 0 -0.117763 -2.454520 0.240801 16 1 0 -0.172958 -1.203748 1.490360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542795 0.000000 3 H 1.103918 2.185723 0.000000 4 H 1.106796 2.176039 1.767812 0.000000 5 H 2.176046 1.106797 2.893764 2.275198 0.000000 6 H 2.185729 1.103917 2.306701 2.893588 1.767812 7 C 1.543169 2.565816 2.178568 2.168569 3.301346 8 C 2.481236 2.867526 3.436012 2.822577 3.318528 9 H 2.184006 2.912881 2.459720 3.081052 3.869221 10 H 2.189553 3.516773 2.559350 2.451167 4.144446 11 H 3.330193 3.879428 4.255818 3.425705 4.192043 12 C 2.867585 2.481176 3.859483 3.318857 2.822319 13 C 2.565781 1.543164 3.320842 3.301506 2.168564 14 H 3.879507 3.330109 4.902321 4.192443 3.425415 15 H 3.516776 2.189562 4.227613 4.144686 2.451298 16 H 2.912674 2.184009 3.406239 3.869170 3.081083 6 7 8 9 10 6 H 0.000000 7 C 3.321063 0.000000 8 C 3.859545 1.504261 0.000000 9 H 3.406730 1.110831 2.147056 0.000000 10 H 4.227813 1.103584 2.174521 1.768862 0.000000 11 H 4.902359 2.227423 1.081590 2.902989 2.430006 12 C 3.436002 2.431242 1.339448 2.799062 3.362122 13 C 2.178581 2.723603 2.431237 2.791314 3.819420 14 H 4.255734 3.457302 2.146673 3.822008 4.301894 15 H 2.559251 3.819427 3.362125 3.866240 4.908974 16 H 2.459872 2.791232 2.799045 2.407568 3.866176 11 12 13 14 15 11 H 0.000000 12 C 2.146672 0.000000 13 C 3.457298 1.504262 0.000000 14 H 2.567004 1.081589 2.227426 0.000000 15 H 4.301899 2.174529 1.103583 2.430018 0.000000 16 H 3.822005 2.147073 1.110830 2.903041 1.768863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809358 4.6165014 2.6887001 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093967531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138553851571E-03 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516135 0.000002849 0.001321182 2 6 0.000516187 -0.000001171 0.001323068 3 1 -0.000087212 -0.000042470 0.000275526 4 1 0.000315530 -0.000064678 0.000180571 5 1 0.000315749 0.000064847 0.000180830 6 1 -0.000087349 0.000042733 0.000275940 7 6 0.000192181 0.002406421 -0.002749615 8 6 -0.000771050 0.000063098 0.001577563 9 1 -0.000013913 0.000741319 -0.000326704 10 1 0.000065667 -0.000061805 -0.000736485 11 1 -0.000217263 -0.000129465 0.000456984 12 6 -0.000772088 -0.000063934 0.001577771 13 6 0.000192852 -0.002407416 -0.002750105 14 1 -0.000217484 0.000129451 0.000457100 15 1 0.000065640 0.000061935 -0.000736797 16 1 -0.000013581 -0.000741713 -0.000326830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750105 RMS 0.000917363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025177481 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26064 NET REACTION COORDINATE UP TO THIS POINT = 4.42662 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236373 0.771627 -0.116792 2 6 0 1.236861 -0.770777 -0.116917 3 1 0 2.067406 1.151940 0.503065 4 1 0 1.427281 1.135591 -1.144689 5 1 0 1.427739 -1.134459 -1.144921 6 1 0 2.068282 -1.150673 0.502672 7 6 0 -0.094562 1.372052 0.380495 8 6 0 -1.243304 0.669125 -0.287958 9 1 0 -0.174957 1.242348 1.480819 10 1 0 -0.116206 2.460956 0.198963 11 1 0 -2.008919 1.278882 -0.749416 12 6 0 -1.242846 -0.670019 -0.287895 13 6 0 -0.093592 -1.372084 0.380584 14 1 0 -2.008041 -1.280346 -0.749294 15 1 0 -0.114498 -2.461026 0.199193 16 1 0 -0.173982 -1.242291 1.480897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542404 0.000000 3 H 1.104299 2.184268 0.000000 4 H 1.107018 2.174124 1.767801 0.000000 5 H 2.174129 1.107019 2.890097 2.270050 0.000000 6 H 2.184272 1.104298 2.302613 2.889928 1.767802 7 C 1.542463 2.571346 2.176599 2.167512 3.305585 8 C 2.487690 2.872941 3.437969 2.843168 3.334932 9 H 2.183069 2.932348 2.447932 3.077638 3.887462 10 H 2.187008 3.517765 2.564014 2.438103 4.137246 11 H 3.345062 3.890532 4.266292 3.461827 4.217969 12 C 2.873003 2.487635 3.860431 3.335252 2.842925 13 C 2.571321 1.542460 3.324999 3.305745 2.167506 14 H 3.890614 3.344989 4.908533 4.218356 3.461559 15 H 3.517776 2.187016 4.231616 4.137482 2.438221 16 H 2.932163 2.183074 3.422327 3.887424 3.077671 6 7 8 9 10 6 H 0.000000 7 C 3.325201 0.000000 8 C 3.860487 1.503510 0.000000 9 H 3.422783 1.110856 2.144416 0.000000 10 H 4.231796 1.104145 2.172119 1.769637 0.000000 11 H 4.908567 2.224891 1.082087 2.887680 2.424682 12 C 3.437964 2.436258 1.339144 2.815295 3.362938 13 C 2.176610 2.744136 2.436251 2.837674 3.837408 14 H 4.266222 3.460208 2.144316 3.833743 4.298322 15 H 2.563914 3.837415 3.362940 3.919337 4.921983 16 H 2.448074 2.837601 2.815281 2.484640 3.919278 11 12 13 14 15 11 H 0.000000 12 C 2.144314 0.000000 13 C 3.460202 1.503510 0.000000 14 H 2.559228 1.082087 2.224895 0.000000 15 H 4.298325 2.172126 1.104144 2.424694 0.000000 16 H 3.833745 2.144433 1.110854 2.887729 1.769637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664561 4.6144426 2.6679346 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856815391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715959297338E-03 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.46D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454971 0.000027707 0.001007977 2 6 0.000455391 -0.000026942 0.001009251 3 1 -0.000091063 -0.000038094 0.000213632 4 1 0.000255781 -0.000046293 0.000171223 5 1 0.000255987 0.000046402 0.000171447 6 1 -0.000091173 0.000038246 0.000213915 7 6 0.000135696 0.001725506 -0.002147926 8 6 -0.000644956 0.000059910 0.001279882 9 1 -0.000000065 0.000566222 -0.000314890 10 1 0.000045241 -0.000124123 -0.000555112 11 1 -0.000156146 -0.000088298 0.000344670 12 6 -0.000645261 -0.000060294 0.001279822 13 6 0.000136464 -0.001726032 -0.002148288 14 1 -0.000156239 0.000088285 0.000344698 15 1 0.000045149 0.000124244 -0.000555296 16 1 0.000000224 -0.000566446 -0.000315003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148288 RMS 0.000705434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033020211 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.68791 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239318 0.771431 -0.110736 2 6 0 1.239808 -0.770577 -0.110854 3 1 0 2.063257 1.149900 0.520278 4 1 0 1.446677 1.133362 -1.136343 5 1 0 1.447151 -1.132225 -1.136567 6 1 0 2.064132 -1.148623 0.519908 7 6 0 -0.093582 1.381647 0.367191 8 6 0 -1.247374 0.668962 -0.280330 9 1 0 -0.175738 1.280417 1.470438 10 1 0 -0.113101 2.466022 0.157331 11 1 0 -2.024822 1.275325 -0.727515 12 6 0 -1.246917 -0.669858 -0.280269 13 6 0 -0.092607 -1.381682 0.367277 14 1 0 -2.023950 -1.276795 -0.727394 15 1 0 -0.111391 -2.466095 0.157551 16 1 0 -0.174743 -1.280371 1.470518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542009 0.000000 3 H 1.104668 2.182803 0.000000 4 H 1.107187 2.172420 1.767721 0.000000 5 H 2.172425 1.107188 2.886662 2.265587 0.000000 6 H 2.182805 1.104667 2.298524 2.886499 1.767722 7 C 1.541882 2.576534 2.174648 2.166716 3.309788 8 C 2.494574 2.878727 3.439847 2.864670 3.352295 9 H 2.182100 2.951413 2.435762 3.073950 3.905264 10 H 2.184613 3.518218 2.569133 2.425383 4.129884 11 H 3.359901 3.901768 4.276109 3.498371 4.244787 12 C 2.878789 2.494524 3.861301 3.352599 2.864443 13 C 2.576513 1.541879 3.328674 3.309943 2.166710 14 H 3.901848 3.359836 4.914346 4.245156 3.498123 15 H 3.518234 2.184619 4.235101 4.130113 2.425490 16 H 2.951241 2.182105 3.437705 3.905232 3.073984 6 7 8 9 10 6 H 0.000000 7 C 3.328862 0.000000 8 C 3.861356 1.502810 0.000000 9 H 3.438134 1.110924 2.141838 0.000000 10 H 4.235265 1.104667 2.169687 1.770263 0.000000 11 H 4.914380 2.222470 1.082624 2.872304 2.419791 12 C 3.439847 2.440914 1.338821 2.831250 3.363150 13 C 2.174658 2.763330 2.440907 2.882820 3.853482 14 H 4.276050 3.462911 2.142174 3.845217 4.294504 15 H 2.569034 3.853490 3.363150 3.970411 4.932117 16 H 2.435894 2.882752 2.831237 2.560789 3.970355 11 12 13 14 15 11 H 0.000000 12 C 2.142173 0.000000 13 C 3.462905 1.502811 0.000000 14 H 2.552121 1.082624 2.222474 0.000000 15 H 4.294506 2.169694 1.104666 2.419802 0.000000 16 H 3.845220 2.141853 1.110923 2.872350 1.770264 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537035 4.6108812 2.6477624 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650974608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115148459369E-02 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330221 0.000039160 0.000743423 2 6 0.000330676 -0.000038859 0.000744264 3 1 -0.000084688 -0.000031058 0.000149473 4 1 0.000185127 -0.000036354 0.000150359 5 1 0.000185283 0.000036425 0.000150549 6 1 -0.000084784 0.000031142 0.000149653 7 6 0.000091018 0.001208599 -0.001581876 8 6 -0.000468442 0.000068140 0.000958565 9 1 0.000005336 0.000417901 -0.000293844 10 1 0.000031500 -0.000160741 -0.000394867 11 1 -0.000090712 -0.000069892 0.000268494 12 6 -0.000468406 -0.000068297 0.000958349 13 6 0.000091693 -0.001208860 -0.001582111 14 1 -0.000090757 0.000069884 0.000268461 15 1 0.000031380 0.000160831 -0.000394967 16 1 0.000005555 -0.000418020 -0.000293926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582111 RMS 0.000516264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045043693 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 4.94924 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242221 0.771234 -0.104639 2 6 0 1.242715 -0.770378 -0.104751 3 1 0 2.058719 1.147909 0.537632 4 1 0 1.466158 1.131254 -1.127601 5 1 0 1.466647 -1.130111 -1.127816 6 1 0 2.059595 -1.146626 0.537283 7 6 0 -0.092607 1.390821 0.353745 8 6 0 -1.251409 0.668797 -0.272609 9 1 0 -0.176424 1.318455 1.459237 10 1 0 -0.110094 2.469890 0.115595 11 1 0 -2.040274 1.271983 -0.705128 12 6 0 -1.250952 -0.669694 -0.272550 13 6 0 -0.091628 -1.390857 0.353830 14 1 0 -2.039403 -1.273459 -0.705012 15 1 0 -0.108383 -2.469965 0.115807 16 1 0 -0.175408 -1.318416 1.459318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541612 0.000000 3 H 1.105018 2.181363 0.000000 4 H 1.107345 2.170796 1.767599 0.000000 5 H 2.170800 1.107346 2.883339 2.261366 0.000000 6 H 2.181365 1.105018 2.294536 2.883183 1.767601 7 C 1.541353 2.581488 2.172792 2.165989 3.313819 8 C 2.501379 2.884450 3.441364 2.886182 3.369760 9 H 2.181218 2.970393 2.423696 3.069991 3.922754 10 H 2.182358 3.518235 2.574781 2.412893 4.122159 11 H 3.374330 3.912761 4.285042 3.534593 4.271676 12 C 2.884507 2.501333 3.861865 3.370047 2.885968 13 C 2.581470 1.541350 3.332133 3.313968 2.165983 14 H 3.912835 3.374271 4.919532 4.272024 3.534360 15 H 3.518253 2.182363 4.238312 4.122381 2.412992 16 H 2.970231 2.181222 3.453055 3.922725 3.070027 6 7 8 9 10 6 H 0.000000 7 C 3.332311 0.000000 8 C 3.861920 1.502152 0.000000 9 H 3.453462 1.111024 2.139378 0.000000 10 H 4.238462 1.105175 2.167311 1.770755 0.000000 11 H 4.919570 2.220077 1.083150 2.856671 2.415400 12 C 3.441368 2.445349 1.338491 2.847180 3.362915 13 C 2.172800 2.781678 2.445341 2.927369 3.868134 14 H 4.284993 3.465454 2.140156 3.856512 4.290488 15 H 2.574684 3.868143 3.362916 4.020144 4.939855 16 H 2.423819 2.927304 2.847167 2.636871 4.020089 11 12 13 14 15 11 H 0.000000 12 C 2.140155 0.000000 13 C 3.465448 1.502152 0.000000 14 H 2.545442 1.083149 2.220081 0.000000 15 H 4.290490 2.167316 1.105174 2.415411 0.000000 16 H 3.856515 2.139392 1.111022 2.856715 1.770756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416733 4.6071099 2.6283816 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7489975063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze IRC PM6.chk" B after Tr= 0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146067866930E-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=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199582 0.000050535 0.000507055 2 6 0.000199929 -0.000050447 0.000507568 3 1 -0.000074893 -0.000024326 0.000090590 4 1 0.000117928 -0.000028717 0.000126512 5 1 0.000118024 0.000028765 0.000126666 6 1 -0.000074983 0.000024368 0.000090685 7 6 0.000049580 0.000807768 -0.001061714 8 6 -0.000290302 0.000077318 0.000666091 9 1 0.000009411 0.000290338 -0.000272667 10 1 0.000019832 -0.000186923 -0.000252984 11 1 -0.000031632 -0.000056934 0.000196999 12 6 -0.000290166 -0.000077369 0.000665852 13 6 0.000050097 -0.000807894 -0.001061844 14 1 -0.000031669 0.000056934 0.000196946 15 1 0.000019701 0.000186980 -0.000253040 16 1 0.000009562 -0.000290397 -0.000272716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061844 RMS 0.000351328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066051764 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.21058 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244951 0.771050 -0.098514 2 6 0 1.245448 -0.770191 -0.098620 3 1 0 2.053800 1.145962 0.554936 4 1 0 1.485425 1.129198 -1.118547 5 1 0 1.485929 -1.128049 -1.118754 6 1 0 2.054677 -1.144673 0.554606 7 6 0 -0.091651 1.399746 0.340223 8 6 0 -1.255256 0.668632 -0.264799 9 1 0 -0.177031 1.356794 1.447240 10 1 0 -0.107198 2.472688 0.073654 11 1 0 -2.055068 1.268770 -0.682486 12 6 0 -1.254798 -0.669530 -0.264743 13 6 0 -0.090667 -1.399784 0.340306 14 1 0 -2.054197 -1.270253 -0.682378 15 1 0 -0.105488 -2.472766 0.073862 16 1 0 -0.175995 -1.356758 1.447323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541241 0.000000 3 H 1.105348 2.179957 0.000000 4 H 1.107504 2.169220 1.767449 0.000000 5 H 2.169225 1.107505 2.880077 2.257247 0.000000 6 H 2.179958 1.105347 2.290635 2.879926 1.767451 7 C 1.540862 2.586319 2.171053 2.165266 3.317699 8 C 2.507823 2.889870 3.442334 2.907291 3.386946 9 H 2.180478 2.989514 2.411901 3.065750 3.940077 10 H 2.180258 3.517897 2.581037 2.400575 4.114025 11 H 3.388048 3.923221 4.292912 3.569975 4.298108 12 C 2.889922 2.507780 3.861957 3.387215 2.907088 13 C 2.586302 1.540859 3.335510 3.317841 2.165260 14 H 3.923288 3.387993 4.923889 4.298434 3.569754 15 H 3.517917 2.180262 4.241362 4.114242 2.400668 16 H 2.989359 2.180482 3.468710 3.940049 3.065787 6 7 8 9 10 6 H 0.000000 7 C 3.335679 0.000000 8 C 3.862014 1.501518 0.000000 9 H 3.469100 1.111135 2.137104 0.000000 10 H 4.241500 1.105670 2.164995 1.771111 0.000000 11 H 4.923932 2.217678 1.083664 2.840863 2.411506 12 C 3.442342 2.449653 1.338162 2.863295 3.362296 13 C 2.171061 2.799530 2.449646 2.971781 3.881677 14 H 4.292871 3.467880 2.138213 3.867867 4.286256 15 H 2.580941 3.881687 3.362297 4.069007 4.945455 16 H 2.412016 2.971717 2.863280 2.713553 4.068951 11 12 13 14 15 11 H 0.000000 12 C 2.138211 0.000000 13 C 3.467874 1.501518 0.000000 14 H 2.539022 1.083663 2.217682 0.000000 15 H 4.286259 2.165001 1.105669 2.411515 0.000000 16 H 3.867867 2.137117 1.111133 2.840907 1.771113 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296483 4.6038745 2.6098509 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375504112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165867544561E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086461 0.000060592 0.000298108 2 6 0.000086668 -0.000060598 0.000298341 3 1 -0.000063656 -0.000018437 0.000039067 4 1 0.000058651 -0.000022277 0.000102773 5 1 0.000058691 0.000022311 0.000102884 6 1 -0.000063735 0.000018448 0.000039095 7 6 0.000013538 0.000482277 -0.000596851 8 6 -0.000134990 0.000085659 0.000405657 9 1 0.000012918 0.000177126 -0.000252957 10 1 0.000009988 -0.000206435 -0.000126786 11 1 0.000016818 -0.000045898 0.000130949 12 6 -0.000134870 -0.000085657 0.000405511 13 6 0.000013889 -0.000482330 -0.000596899 14 1 0.000016774 0.000045909 0.000130906 15 1 0.000009850 0.000206466 -0.000126818 16 1 0.000013007 -0.000177156 -0.000252979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596899 RMS 0.000211494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109238815 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.47193 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247468 0.770883 -0.092363 2 6 0 1.247968 -0.770022 -0.092466 3 1 0 2.048502 1.144048 0.572144 4 1 0 1.504391 1.127176 -1.109206 5 1 0 1.504903 -1.126019 -1.109411 6 1 0 2.049380 -1.142759 0.571823 7 6 0 -0.090719 1.408477 0.326647 8 6 0 -1.258866 0.668469 -0.256900 9 1 0 -0.177554 1.395505 1.434420 10 1 0 -0.104424 2.474437 0.031500 11 1 0 -2.069144 1.265655 -0.659693 12 6 0 -1.258407 -0.669368 -0.256847 13 6 0 -0.089729 -1.408515 0.326729 14 1 0 -2.068273 -1.267144 -0.659591 15 1 0 -0.102714 -2.474518 0.031707 16 1 0 -0.176495 -1.395470 1.434506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540906 0.000000 3 H 1.105656 2.178584 0.000000 4 H 1.107665 2.167689 1.767280 0.000000 5 H 2.167694 1.107666 2.876861 2.253195 0.000000 6 H 2.178585 1.105656 2.286807 2.876713 1.767281 7 C 1.540402 2.591061 2.169437 2.164527 3.321436 8 C 2.513817 2.894912 3.442698 2.927871 3.403730 9 H 2.179887 3.008821 2.400432 3.061204 3.957249 10 H 2.178314 3.517222 2.587918 2.388432 4.105471 11 H 3.400967 3.933060 4.299676 3.604357 4.323905 12 C 2.894960 2.513776 3.861522 3.403989 2.927674 13 C 2.591044 1.540400 3.338838 3.321574 2.164521 14 H 3.933122 3.400914 4.927358 4.324217 3.604142 15 H 3.517245 2.178317 4.244269 4.105687 2.388521 16 H 3.008669 2.179891 3.484743 3.957220 3.061244 6 7 8 9 10 6 H 0.000000 7 C 3.339003 0.000000 8 C 3.861583 1.500902 0.000000 9 H 3.485124 1.111247 2.135036 0.000000 10 H 4.244400 1.106151 2.162737 1.771335 0.000000 11 H 4.927406 2.215272 1.084169 2.824939 2.408117 12 C 3.442710 2.453855 1.337838 2.879641 3.361300 13 C 2.169444 2.816993 2.453848 3.016160 3.894187 14 H 4.299642 3.470207 2.136328 3.879356 4.281792 15 H 2.587821 3.894199 3.361302 4.117072 4.948955 16 H 2.400543 3.016095 2.879622 2.790975 4.117014 11 12 13 14 15 11 H 0.000000 12 C 2.136327 0.000000 13 C 3.470201 1.500903 0.000000 14 H 2.532799 1.084168 2.215277 0.000000 15 H 4.281795 2.162743 1.106150 2.408125 0.000000 16 H 3.879352 2.135049 1.111246 2.824983 1.771336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174200 4.6014104 2.5921769 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308221645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\skn13\Chemistry\Year 3\ACTUAL COMPUTATIONAL LAB\Exercise 1\again 2 freeze 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175968428439E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001577 0.000068612 0.000115664 2 6 -0.000001497 -0.000068641 0.000115646 3 1 -0.000052018 -0.000013425 -0.000005047 4 1 0.000008328 -0.000016721 0.000080552 5 1 0.000008324 0.000016736 0.000080592 6 1 -0.000052058 0.000013405 -0.000005061 7 6 -0.000016576 0.000211260 -0.000189950 8 6 -0.000011140 0.000093040 0.000175487 9 1 0.000015863 0.000075185 -0.000233889 10 1 0.000001866 -0.000219770 -0.000015018 11 1 0.000055184 -0.000036424 0.000072207 12 6 -0.000011064 -0.000093007 0.000175472 13 6 -0.000016394 -0.000211265 -0.000189931 14 1 0.000055139 0.000036449 0.000072188 15 1 0.000001723 0.000219764 -0.000015039 16 1 0.000015896 -0.000075197 -0.000233872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233889 RMS 0.000105497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228219221 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 5.73329 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73329 2 -0.11452 -5.47193 3 -0.11432 -5.21058 4 -0.11401 -4.94924 5 -0.11358 -4.68791 6 -0.11300 -4.42662 7 -0.11226 -4.16598 8 -0.11120 -3.91561 9 -0.10886 -3.65768 10 -0.10460 -3.39672 11 -0.09858 -3.13548 12 -0.09109 -2.87419 13 -0.08243 -2.61289 14 -0.07289 -2.35159 15 -0.06273 -2.09029 16 -0.05221 -1.82899 17 -0.04157 -1.56771 18 -0.03113 -1.30643 19 -0.02125 -1.04515 20 -0.01248 -0.78387 21 -0.00556 -0.52258 22 -0.00131 -0.26130 23 0.00000 0.00000 24 -0.00099 0.26116 25 -0.00332 0.52234 26 -0.00628 0.78353 27 -0.00947 1.04475 28 -0.01265 1.30600 29 -0.01571 1.56728 30 -0.01858 1.82857 31 -0.02125 2.08988 32 -0.02369 2.35120 33 -0.02590 2.61253 34 -0.02789 2.87385 35 -0.02966 3.13518 36 -0.03123 3.39651 37 -0.03261 3.65783 38 -0.03382 3.91915 39 -0.03487 4.18046 40 -0.03578 4.44177 41 -0.03657 4.70308 42 -0.03725 4.96439 43 -0.03783 5.22570 44 -0.03832 5.48701 45 -0.03874 5.74832 46 -0.03910 6.00963 47 -0.03941 6.27094 48 -0.03967 6.53224 49 -0.03989 6.79353 50 -0.04008 7.05480 51 -0.04024 7.31605 52 -0.04037 7.57727 53 -0.04049 7.83845 54 -0.04060 8.09959 55 -0.04069 8.36071 56 -0.04078 8.62184 57 -0.04086 8.88301 58 -0.04094 9.14423 59 -0.04102 9.40548 60 -0.04109 9.66670 61 -0.04116 9.92787 62 -0.04123 10.18896 63 -0.04129 10.44998 64 -0.04135 10.71099 65 -0.04140 10.97205 66 -0.04144 11.23316 67 -0.04148 11.49433 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247468 0.770883 -0.092363 2 6 0 1.247968 -0.770022 -0.092466 3 1 0 2.048502 1.144048 0.572144 4 1 0 1.504391 1.127176 -1.109206 5 1 0 1.504903 -1.126019 -1.109411 6 1 0 2.049380 -1.142759 0.571823 7 6 0 -0.090719 1.408477 0.326647 8 6 0 -1.258866 0.668469 -0.256900 9 1 0 -0.177554 1.395505 1.434420 10 1 0 -0.104424 2.474437 0.031500 11 1 0 -2.069144 1.265655 -0.659693 12 6 0 -1.258407 -0.669368 -0.256847 13 6 0 -0.089729 -1.408515 0.326729 14 1 0 -2.068273 -1.267144 -0.659591 15 1 0 -0.102714 -2.474518 0.031707 16 1 0 -0.176495 -1.395470 1.434506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540906 0.000000 3 H 1.105656 2.178584 0.000000 4 H 1.107665 2.167689 1.767280 0.000000 5 H 2.167694 1.107666 2.876861 2.253195 0.000000 6 H 2.178585 1.105656 2.286807 2.876713 1.767281 7 C 1.540402 2.591061 2.169437 2.164527 3.321436 8 C 2.513817 2.894912 3.442698 2.927871 3.403730 9 H 2.179887 3.008821 2.400432 3.061204 3.957249 10 H 2.178314 3.517222 2.587918 2.388432 4.105471 11 H 3.400967 3.933060 4.299676 3.604357 4.323905 12 C 2.894960 2.513776 3.861522 3.403989 2.927674 13 C 2.591044 1.540400 3.338838 3.321574 2.164521 14 H 3.933122 3.400914 4.927358 4.324217 3.604142 15 H 3.517245 2.178317 4.244269 4.105687 2.388521 16 H 3.008669 2.179891 3.484743 3.957220 3.061244 6 7 8 9 10 6 H 0.000000 7 C 3.339003 0.000000 8 C 3.861583 1.500902 0.000000 9 H 3.485124 1.111247 2.135036 0.000000 10 H 4.244400 1.106151 2.162737 1.771335 0.000000 11 H 4.927406 2.215272 1.084169 2.824939 2.408117 12 C 3.442710 2.453855 1.337838 2.879641 3.361300 13 C 2.169444 2.816993 2.453848 3.016160 3.894187 14 H 4.299642 3.470207 2.136328 3.879356 4.281792 15 H 2.587821 3.894199 3.361302 4.117072 4.948955 16 H 2.400543 3.016095 2.879622 2.790975 4.117014 11 12 13 14 15 11 H 0.000000 12 C 2.136327 0.000000 13 C 3.470201 1.500903 0.000000 14 H 2.532799 1.084168 2.215277 0.000000 15 H 4.281795 2.162743 1.106150 2.408125 0.000000 16 H 3.879352 2.135049 1.111246 2.824983 1.771336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174200 4.6014104 2.5921769 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243538 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243537 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877754 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871630 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871627 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254888 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.156307 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859088 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156310 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.254887 0.000000 0.000000 0.000000 14 H 0.000000 0.865392 0.000000 0.000000 15 H 0.000000 0.000000 0.871403 0.000000 16 H 0.000000 0.000000 0.000000 0.859087 Mulliken charges: 1 1 C -0.243538 2 C -0.243537 3 H 0.122246 4 H 0.128370 5 H 0.128373 6 H 0.122245 7 C -0.254888 8 C -0.156307 9 H 0.140912 10 H 0.128597 11 H 0.134607 12 C -0.156310 13 C -0.254887 14 H 0.134608 15 H 0.128597 16 H 0.140913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007078 2 C 0.007081 7 C 0.014621 8 C -0.021700 12 C -0.021702 13 C 0.014622 APT charges: 1 1 C -0.243538 2 C -0.243537 3 H 0.122246 4 H 0.128370 5 H 0.128373 6 H 0.122245 7 C -0.254888 8 C -0.156307 9 H 0.140912 10 H 0.128597 11 H 0.134607 12 C -0.156310 13 C -0.254887 14 H 0.134608 15 H 0.128597 16 H 0.140913 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007078 2 C 0.007081 7 C 0.014621 8 C -0.021700 12 C -0.021702 13 C 0.014622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= 0.0002 Z= 0.2494 Tot= 0.5167 N-N= 1.465308221645D+02 E-N=-2.511307385373D+02 KE=-2.116452972842D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 -0.005 41.015 2.546 0.000 21.043 This type of calculation cannot be archived. IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 3 minutes 35.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 10 18:24:56 2016.