Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6464. 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 22-Feb-2018 ****************************************** %chk=H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=200,calcall) pm6 geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37639 1.41081 0.50986 H 0.06193 1.0399 1.48046 H 0.26035 2.481 0.40137 C 1.25856 0.70818 -0.2851 H 1.84324 1.22688 -1.04437 C 1.26176 -0.70279 -0.28518 C 0.38291 -1.40955 0.50973 H 0.0665 -1.04026 1.48026 H 0.27147 -2.48018 0.40082 H 1.8488 -1.21873 -1.04452 C -1.45781 0.68795 -0.25401 C -1.45503 -0.69381 -0.25406 H -1.2954 1.24051 -1.17158 H -1.98652 1.24298 0.51076 H -1.98109 -1.25109 0.51086 H -1.29002 -1.24572 -1.17153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376390 1.410806 0.509862 2 1 0 0.061934 1.039903 1.480456 3 1 0 0.260345 2.480997 0.401366 4 6 0 1.258563 0.708182 -0.285099 5 1 0 1.843236 1.226879 -1.044374 6 6 0 1.261760 -0.702793 -0.285177 7 6 0 0.382910 -1.409553 0.509728 8 1 0 0.066498 -1.040257 1.480264 9 1 0 0.271472 -2.480177 0.400818 10 1 0 1.848802 -1.218730 -1.044519 11 6 0 -1.457806 0.687950 -0.254011 12 6 0 -1.455028 -0.693807 -0.254057 13 1 0 -1.295400 1.240514 -1.171576 14 1 0 -1.986521 1.242981 0.510758 15 1 0 -1.981085 -1.251092 0.510857 16 1 0 -1.290017 -1.245720 -1.171525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085589 0.000000 3 H 1.081918 1.811230 0.000000 4 C 1.379809 2.158505 2.147218 0.000000 5 H 2.145021 3.095604 2.483651 1.089673 0.000000 6 C 2.425545 2.755727 3.407447 1.410979 2.153631 7 C 2.820367 2.654275 3.893988 2.425556 3.390952 8 H 2.654322 2.080165 3.687930 2.755824 3.830209 9 H 3.893924 3.687884 4.961187 3.407413 4.278000 10 H 3.390952 3.830120 4.278056 2.153623 2.445615 11 C 2.114308 2.332779 2.568381 2.716622 3.436859 12 C 2.892587 2.883654 3.667624 3.054523 3.897715 13 H 2.377207 2.985946 2.536393 2.755349 3.141242 14 H 2.368864 2.275461 2.567695 3.383780 4.133489 15 H 3.555755 3.219116 4.354823 3.868801 4.815030 16 H 3.558245 3.752978 4.331977 3.331478 3.993393 6 7 8 9 10 6 C 0.000000 7 C 1.379768 0.000000 8 H 2.158545 1.085558 0.000000 9 H 2.147173 1.081904 1.811239 0.000000 10 H 1.089683 2.144979 3.095640 2.483590 0.000000 11 C 3.054697 2.893277 2.884079 3.668274 3.897947 12 C 2.716981 2.115107 2.333011 2.569199 3.437392 13 H 3.331848 3.558983 3.753523 4.332557 3.993749 14 H 3.869222 3.556704 3.219939 4.355746 4.815455 15 H 3.383836 2.369300 2.275258 2.568418 4.133797 16 H 2.755349 2.377422 2.985688 2.536611 3.141503 11 12 13 14 15 11 C 0.000000 12 C 1.381760 0.000000 13 H 1.083341 2.146840 0.000000 14 H 1.082807 2.149087 1.818764 0.000000 15 H 2.149123 1.082772 3.083642 2.494079 0.000000 16 H 2.146873 1.083321 2.486240 3.083639 1.818794 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992862 3.8663911 2.4558962 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0491918824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860221667 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-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=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05769 -0.95267 -0.92621 -0.80599 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18496 0.19364 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268350 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850808 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865348 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153991 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862487 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153837 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268513 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865334 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280302 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280358 13 H 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856148 0.000000 0.000000 0.000000 14 H 0.000000 0.862544 0.000000 0.000000 15 H 0.000000 0.000000 0.862546 0.000000 16 H 0.000000 0.000000 0.000000 0.856140 Mulliken charges: 1 1 C -0.268350 2 H 0.149192 3 H 0.134652 4 C -0.153991 5 H 0.137513 6 C -0.153837 7 C -0.268513 8 H 0.149205 9 H 0.134666 10 H 0.137501 11 C -0.280302 12 C -0.280358 13 H 0.143852 14 H 0.137456 15 H 0.137454 16 H 0.143860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015494 4 C -0.016478 6 C -0.016336 7 C 0.015358 11 C 0.001005 12 C 0.000956 APT charges: 1 1 C -0.268350 2 H 0.149192 3 H 0.134652 4 C -0.153991 5 H 0.137513 6 C -0.153837 7 C -0.268513 8 H 0.149205 9 H 0.134666 10 H 0.137501 11 C -0.280302 12 C -0.280358 13 H 0.143852 14 H 0.137456 15 H 0.137454 16 H 0.143860 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015494 4 C -0.016478 6 C -0.016336 7 C 0.015358 11 C 0.001005 12 C 0.000956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0006 Z= 0.1477 Tot= 0.5519 N-N= 1.440491918824D+02 E-N=-2.461481005060D+02 KE=-2.102716321109D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.476 -0.013 60.148 -7.640 -0.019 24.976 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001351 -0.000004499 0.000010197 2 1 0.000003996 0.000006194 -0.000003074 3 1 0.000005197 0.000001073 -0.000008230 4 6 -0.000014310 0.000114175 -0.000009491 5 1 0.000011220 0.000005237 0.000009442 6 6 -0.000009820 -0.000113291 -0.000010303 7 6 -0.000014391 0.000009691 -0.000005625 8 1 0.000006216 -0.000003743 -0.000000671 9 1 0.000003978 -0.000002276 -0.000001908 10 1 0.000009690 -0.000004202 0.000008141 11 6 0.000003448 0.000005921 0.000008176 12 6 0.000032065 -0.000011053 0.000010854 13 1 -0.000002715 0.000001203 -0.000001291 14 1 -0.000010178 -0.000005689 -0.000002171 15 1 -0.000014799 0.000003073 -0.000002356 16 1 -0.000010949 -0.000001815 -0.000001689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114175 RMS 0.000024739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332522 1.405850 0.509585 2 1 0 0.048655 1.043773 1.493697 3 1 0 0.228585 2.477748 0.402180 4 6 0 1.233623 0.702286 -0.283095 5 1 0 1.821890 1.229487 -1.033436 6 6 0 1.236794 -0.697003 -0.283171 7 6 0 0.339035 -1.404786 0.509460 8 1 0 0.053235 -1.044178 1.493511 9 1 0 0.239678 -2.477057 0.401622 10 1 0 1.827465 -1.221428 -1.033584 11 6 0 -1.468225 0.695231 -0.243256 12 6 0 -1.465429 -0.701132 -0.243311 13 1 0 -1.332009 1.237773 -1.171567 14 1 0 -2.023358 1.240228 0.510652 15 1 0 -2.017927 -1.248503 0.510757 16 1 0 -1.326639 -1.243139 -1.171523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086350 0.000000 3 H 1.082268 1.811096 0.000000 4 C 1.391161 2.162812 2.152200 0.000000 5 H 2.151798 3.092774 2.481485 1.089500 0.000000 6 C 2.422429 2.756672 3.400770 1.399293 2.148627 7 C 2.810644 2.654899 3.885586 2.422434 3.393933 8 H 2.654948 2.087957 3.691302 2.756770 3.831860 9 H 3.885517 3.691255 4.954817 3.400734 4.277997 10 H 3.393938 3.831769 4.278053 2.148618 2.450921 11 C 2.077122 2.332255 2.544232 2.702151 3.425590 12 C 2.870340 2.890388 3.659456 3.042376 3.893335 13 H 2.371748 3.007907 2.539620 2.767418 3.156933 14 H 2.361694 2.301784 2.571860 3.395194 4.143700 15 H 3.545448 3.239053 4.352419 3.874062 4.823811 16 H 3.549095 3.771577 4.329001 3.336004 4.005768 6 7 8 9 10 6 C 0.000000 7 C 1.391112 0.000000 8 H 2.162855 1.086314 0.000000 9 H 2.152156 1.082250 1.811111 0.000000 10 H 1.089511 2.151751 3.092818 2.481430 0.000000 11 C 3.042538 2.871035 2.890803 3.660083 3.893555 12 C 2.702521 2.077952 2.332503 2.545042 3.426134 13 H 3.336369 3.549839 3.772114 4.329560 4.006119 14 H 3.874482 3.546407 3.239871 4.353324 4.824236 15 H 3.395244 2.362137 2.301579 2.572554 4.144003 16 H 2.767421 2.371982 3.007664 2.539820 3.157193 11 12 13 14 15 11 C 0.000000 12 C 1.396366 0.000000 13 H 1.083821 2.153791 0.000000 14 H 1.083316 2.156067 1.818744 0.000000 15 H 2.156110 1.083276 3.079329 2.488737 0.000000 16 H 2.153834 1.083795 2.480917 3.079325 1.818784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150846 3.9048564 2.4739155 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1666479461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= -0.050550 -0.000108 0.008199 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111549387593 A.U. after 12 cycles NFock= 11 Conv=0.71D-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=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.28D-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 -0.015812279 -0.003708150 -0.003209632 2 1 0.001151724 0.000432384 0.000474314 3 1 -0.000250112 -0.000203527 -0.000181029 4 6 0.002134900 -0.005573983 -0.002621613 5 1 0.000452922 0.000187664 0.000577488 6 6 0.002114308 0.005585227 -0.002621185 7 6 -0.015833560 0.003644303 -0.003218918 8 1 0.001155993 -0.000424589 0.000477467 9 1 -0.000253741 0.000201572 -0.000175443 10 1 0.000452145 -0.000184607 0.000575987 11 6 0.013993387 0.008195195 0.005673027 12 6 0.014046297 -0.008140487 0.005668752 13 1 -0.000859450 -0.000321497 -0.000223770 14 1 -0.000808669 -0.000331404 -0.000485496 15 1 -0.000814504 0.000324835 -0.000485072 16 1 -0.000869361 0.000317063 -0.000224879 ------------------------------------------------------------------- Cartesian Forces: Max 0.015833560 RMS 0.005068330 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 = 0.000020145 at pt 45 Maximum DWI gradient std dev = 0.028292359 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 0.26132 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315251 1.401811 0.505794 2 1 0 0.063412 1.048922 1.502277 3 1 0 0.225746 2.475517 0.399966 4 6 0 1.235911 0.696179 -0.285907 5 1 0 1.828398 1.232340 -1.025995 6 6 0 1.239056 -0.690886 -0.285985 7 6 0 0.321733 -1.400812 0.505659 8 1 0 0.068044 -1.049227 1.502102 9 1 0 0.236790 -2.474831 0.399459 10 1 0 1.833970 -1.224244 -1.026165 11 6 0 -1.452820 0.703927 -0.236979 12 6 0 -1.449970 -0.709775 -0.237035 13 1 0 -1.343416 1.234444 -1.176002 14 1 0 -2.035329 1.236815 0.505228 15 1 0 -2.029932 -1.245160 0.505325 16 1 0 -1.338137 -1.239871 -1.175977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086707 0.000000 3 H 1.082615 1.810142 0.000000 4 C 1.404394 2.167206 2.157985 0.000000 5 H 2.159794 3.088847 2.479385 1.089146 0.000000 6 C 2.420684 2.758070 3.394618 1.387069 2.143300 7 C 2.802631 2.657287 3.878957 2.420676 3.398454 8 H 2.657316 2.098155 3.696403 2.758139 3.833493 9 H 3.878894 3.696364 4.950361 3.394595 4.278814 10 H 3.398466 3.833429 4.278840 2.143288 2.456591 11 C 2.040791 2.333022 2.522264 2.689188 3.415868 12 C 2.850718 2.899750 3.655117 3.032005 3.891268 13 H 2.368042 3.030967 2.546803 2.781173 3.175359 14 H 2.356364 2.331121 2.580296 3.408694 4.156086 15 H 3.536430 3.261720 4.352312 3.880796 4.834217 16 H 3.541261 3.791564 4.328214 3.341593 4.020107 6 7 8 9 10 6 C 0.000000 7 C 1.404342 0.000000 8 H 2.167241 1.086678 0.000000 9 H 2.157970 1.082595 1.810150 0.000000 10 H 1.089156 2.159750 3.088893 2.479386 0.000000 11 C 3.032178 2.851399 2.900169 3.655727 3.891484 12 C 2.689539 2.041583 2.333279 2.523036 3.416383 13 H 3.341883 3.541931 3.792046 4.328724 4.020370 14 H 3.881192 3.537346 3.262503 4.353164 4.834610 15 H 3.408764 2.356811 2.330978 2.580955 4.156397 16 H 2.781258 2.368327 3.030808 2.547062 3.175682 11 12 13 14 15 11 C 0.000000 12 C 1.413705 0.000000 13 H 1.084058 2.161712 0.000000 14 H 1.083586 2.163981 1.818044 0.000000 15 H 2.164027 1.083554 3.073532 2.481981 0.000000 16 H 2.161763 1.084030 2.474320 3.073516 1.818071 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259826 3.9385737 2.4889032 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2420868985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= -0.000203 0.000000 0.000167 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107290847401 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-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=3.65D-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=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.62D-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=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.60D-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 -0.032898793 -0.007916602 -0.007433325 2 1 0.002349563 0.000877611 0.001117120 3 1 -0.000486944 -0.000406746 -0.000361023 4 6 0.004059693 -0.010433092 -0.005173115 5 1 0.001046473 0.000456464 0.001258462 6 6 0.004013601 0.010452799 -0.005174046 7 6 -0.032932570 0.007783882 -0.007429511 8 1 0.002355149 -0.000865374 0.001118054 9 1 -0.000492928 0.000405799 -0.000360614 10 1 0.001047884 -0.000451628 0.001257339 11 6 0.029460842 0.016325060 0.012098013 12 6 0.029527608 -0.016211459 0.012088428 13 1 -0.001758477 -0.000640566 -0.000540380 14 1 -0.001762112 -0.000652867 -0.000962241 15 1 -0.001764527 0.000643947 -0.000961783 16 1 -0.001764461 0.000632773 -0.000541376 ------------------------------------------------------------------- Cartesian Forces: Max 0.032932570 RMS 0.010512789 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 = 0.000013473 at pt 17 Maximum DWI gradient std dev = 0.010474632 at pt 26 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.52262 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297881 1.397684 0.501762 2 1 0 0.077888 1.054282 1.509799 3 1 0 0.222736 2.473175 0.397730 4 6 0 1.238025 0.690831 -0.288636 5 1 0 1.835353 1.235426 -1.017949 6 6 0 1.241146 -0.685527 -0.288714 7 6 0 0.304346 -1.396755 0.501629 8 1 0 0.082554 -1.054513 1.509632 9 1 0 0.233745 -2.472494 0.397222 10 1 0 1.840936 -1.227299 -1.018123 11 6 0 -1.437236 0.712479 -0.230542 12 6 0 -1.434351 -0.718267 -0.230602 13 1 0 -1.354276 1.230571 -1.179797 14 1 0 -2.046737 1.232899 0.499567 15 1 0 -2.041354 -1.241302 0.499668 16 1 0 -1.349032 -1.236047 -1.179781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087410 0.000000 3 H 1.083121 1.808573 0.000000 4 C 1.417124 2.170802 2.163021 0.000000 5 H 2.167871 3.083991 2.477236 1.088706 0.000000 6 C 2.419580 2.759484 3.389065 1.376361 2.138907 7 C 2.794446 2.659938 3.872184 2.419564 3.403157 8 H 2.659970 2.108800 3.701427 2.759548 3.834682 9 H 3.872121 3.701387 4.945682 3.389042 4.279782 10 H 3.403175 3.834624 4.279803 2.138896 2.462731 11 C 2.004097 2.332641 2.500056 2.675979 3.406364 12 C 2.830942 2.908229 3.650485 3.021675 3.889447 13 H 2.363301 3.052229 2.553355 2.793835 3.193736 14 H 2.350403 2.359344 2.588274 3.421222 4.168151 15 H 3.526509 3.283482 4.351302 3.887015 4.844192 16 H 3.532202 3.809928 4.326352 3.346620 4.034188 6 7 8 9 10 6 C 0.000000 7 C 1.417069 0.000000 8 H 2.170838 1.087378 0.000000 9 H 2.163012 1.083098 1.808586 0.000000 10 H 1.088716 2.167827 3.084041 2.477252 0.000000 11 C 3.021843 2.831616 2.908647 3.651071 3.889657 12 C 2.676329 2.004888 2.332912 2.500804 3.406877 13 H 3.346891 3.532855 3.810396 4.326834 4.034432 14 H 3.887406 3.527417 3.284260 4.352127 4.844580 15 H 3.421292 2.350846 2.359216 2.588900 4.168460 16 H 2.793939 2.363604 3.052103 2.553610 3.194073 11 12 13 14 15 11 C 0.000000 12 C 1.430749 0.000000 13 H 1.084614 2.169183 0.000000 14 H 1.084153 2.171454 1.816527 0.000000 15 H 2.171503 1.084118 3.066404 2.474206 0.000000 16 H 2.169238 1.084581 2.466624 3.066382 1.816559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372217 3.9734195 2.5037900 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3284321616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= -0.000156 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100367805030 A.U. after 12 cycles NFock= 11 Conv=0.89D-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=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.28D-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=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.84D-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 -0.046254550 -0.011510434 -0.011358755 2 1 0.003166660 0.001243292 0.001417410 3 1 -0.000727665 -0.000572595 -0.000532504 4 6 0.005006495 -0.012392802 -0.006887154 5 1 0.001589035 0.000719350 0.001900501 6 6 0.004952424 0.012417845 -0.006887614 7 6 -0.046303869 0.011323565 -0.011351368 8 1 0.003174401 -0.001227607 0.001419439 9 1 -0.000735730 0.000571090 -0.000533300 10 1 0.001591808 -0.000712144 0.001899586 11 6 0.041916460 0.022025899 0.017466128 12 6 0.042005054 -0.021862863 0.017453514 13 1 -0.002312911 -0.000969305 -0.000663473 14 1 -0.002371730 -0.000985342 -0.001339056 15 1 -0.002375587 0.000973235 -0.001337838 16 1 -0.002320295 0.000958818 -0.000665518 ------------------------------------------------------------------- Cartesian Forces: Max 0.046303869 RMS 0.014734894 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 = 0.000021087 at pt 28 Maximum DWI gradient std dev = 0.006501045 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 0.78393 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280418 1.393278 0.497277 2 1 0 0.091624 1.059739 1.516057 3 1 0 0.219238 2.470610 0.395226 4 6 0 1.239780 0.686489 -0.291162 5 1 0 1.842749 1.238843 -1.009155 6 6 0 1.242883 -0.681175 -0.291241 7 6 0 0.286863 -1.392420 0.497147 8 1 0 0.096324 -1.059903 1.515899 9 1 0 0.230211 -2.469937 0.394714 10 1 0 1.848346 -1.230682 -1.009333 11 6 0 -1.421297 0.720581 -0.223855 12 6 0 -1.418379 -0.726307 -0.223919 13 1 0 -1.364179 1.226176 -1.182738 14 1 0 -2.057178 1.228453 0.493832 15 1 0 -2.051812 -1.236909 0.493939 16 1 0 -1.358967 -1.231697 -1.182731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088487 0.000000 3 H 1.083883 1.806407 0.000000 4 C 1.428833 2.173389 2.166963 0.000000 5 H 2.175790 3.078183 2.474939 1.088200 0.000000 6 C 2.418979 2.760889 3.384205 1.367668 2.135816 7 C 2.785705 2.662588 3.864966 2.418955 3.407825 8 H 2.662627 2.119647 3.706149 2.760951 3.835379 9 H 3.864903 3.706107 4.940560 3.384181 4.280909 10 H 3.407850 3.835322 4.280928 2.135806 2.469532 11 C 1.966821 2.330503 2.477341 2.662146 3.396952 12 C 2.810459 2.915062 3.644916 3.011034 3.887591 13 H 2.356920 3.070920 2.558475 2.804776 3.211647 14 H 2.343403 2.385530 2.595139 3.432183 4.179534 15 H 3.515280 3.303579 4.348921 3.892355 4.853478 16 H 3.521435 3.826009 4.322934 3.350793 4.047799 6 7 8 9 10 6 C 0.000000 7 C 1.428775 0.000000 8 H 2.173428 1.088452 0.000000 9 H 2.166959 1.083857 1.806427 0.000000 10 H 1.088209 2.175746 3.078237 2.474967 0.000000 11 C 3.011198 2.811125 2.915483 3.645478 3.887797 12 C 2.662496 1.967611 2.330790 2.478064 3.397464 13 H 3.351048 3.522072 3.826469 4.323388 4.048028 14 H 3.892740 3.516179 3.304356 4.349720 4.853861 15 H 3.432254 2.343843 2.385419 2.595734 4.179845 16 H 2.804898 2.357240 3.070829 2.558722 3.211997 11 12 13 14 15 11 C 0.000000 12 C 1.446891 0.000000 13 H 1.085516 2.175881 0.000000 14 H 1.085059 2.178146 1.814150 0.000000 15 H 2.178197 1.085022 3.057919 2.465367 0.000000 16 H 2.175940 1.085480 2.457878 3.057891 1.814189 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498910 4.0106926 2.5191455 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4360623820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= -0.000110 0.000000 0.000167 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915910322463E-01 A.U. after 14 cycles NFock= 13 Conv=0.14D-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=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.67D-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=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.13D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.87D-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 -0.054779625 -0.014345858 -0.014777674 2 1 0.003496868 0.001466145 0.001365786 3 1 -0.000998194 -0.000721341 -0.000701168 4 6 0.004830356 -0.011827531 -0.007530504 5 1 0.001978044 0.000932106 0.002430330 6 6 0.004779869 0.011852921 -0.007530640 7 6 -0.054847129 0.014126962 -0.014769518 8 1 0.003506409 -0.001449323 0.001368372 9 1 -0.001007788 0.000719000 -0.000702560 10 1 0.001981993 -0.000923226 0.002429602 11 6 0.050458587 0.024568938 0.021352697 12 6 0.050561869 -0.024374673 0.021339846 13 1 -0.002445759 -0.001257942 -0.000575059 14 1 -0.002527695 -0.001278308 -0.001561730 15 1 -0.002533026 0.001265210 -0.001560338 16 1 -0.002454779 0.001246920 -0.000577443 ------------------------------------------------------------------- Cartesian Forces: Max 0.054847129 RMS 0.017438693 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 = 0.000018826 at pt 45 Maximum DWI gradient std dev = 0.004529943 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 1.04523 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262916 1.388588 0.492318 2 1 0 0.104315 1.065179 1.520933 3 1 0 0.215106 2.467805 0.392386 4 6 0 1.241146 0.683073 -0.293466 5 1 0 1.850460 1.242560 -0.999619 6 6 0 1.244235 -0.677753 -0.293545 7 6 0 0.269338 -1.387799 0.492191 8 1 0 0.109052 -1.065283 1.520786 9 1 0 0.226042 -2.467141 0.391868 10 1 0 1.856073 -1.234364 -0.999800 11 6 0 -1.405025 0.728156 -0.216920 12 6 0 -1.402074 -0.733820 -0.216989 13 1 0 -1.372847 1.221306 -1.184729 14 1 0 -2.066342 1.223526 0.488172 15 1 0 -2.060997 -1.232029 0.488283 16 1 0 -1.367670 -1.226866 -1.184731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089860 0.000000 3 H 1.084887 1.803677 0.000000 4 C 1.439494 2.174956 2.169889 0.000000 5 H 2.183460 3.071428 2.472506 1.087631 0.000000 6 C 2.418746 2.762165 3.379961 1.360829 2.133928 7 C 2.776394 2.665078 3.857276 2.418714 3.412364 8 H 2.665127 2.130467 3.710423 2.762227 3.835503 9 H 3.857214 3.710376 4.934958 3.379937 4.282155 10 H 3.412396 3.835446 4.282173 2.133918 2.476930 11 C 1.929045 2.326333 2.454069 2.647662 3.387537 12 C 2.789251 2.919927 3.638270 3.000008 3.885558 13 H 2.348657 3.086582 2.561766 2.813717 3.228688 14 H 2.335103 2.409029 2.600464 3.441297 4.189896 15 H 3.502602 3.321462 4.344953 3.896524 4.861784 16 H 3.508832 3.839378 4.317762 3.353825 4.060627 6 7 8 9 10 6 C 0.000000 7 C 1.439434 0.000000 8 H 2.174998 1.089824 0.000000 9 H 2.169889 1.084860 1.803705 0.000000 10 H 1.087639 2.183417 3.071486 2.472546 0.000000 11 C 3.000171 2.789909 2.920355 3.638808 3.885762 12 C 2.648010 1.929829 2.326635 2.454765 3.388047 13 H 3.354064 3.509452 3.839833 4.318188 4.060842 14 H 3.896904 3.503488 3.322239 4.345725 4.862163 15 H 3.441371 2.335539 2.408937 2.601028 4.190208 16 H 2.813856 2.348991 3.086525 2.562004 3.229052 11 12 13 14 15 11 C 0.000000 12 C 1.461978 0.000000 13 H 1.086685 2.181717 0.000000 14 H 1.086226 2.183965 1.810949 0.000000 15 H 2.184019 1.086186 3.048175 2.455561 0.000000 16 H 2.181780 1.086647 2.448178 3.048141 1.810995 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643517 4.0506998 2.5351250 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5686768746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817116640624E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-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 -0.059478829 -0.016446136 -0.017618997 2 1 0.003456888 0.001564728 0.001101828 3 1 -0.001278085 -0.000846187 -0.000863162 4 6 0.003939434 -0.010012979 -0.007433662 5 1 0.002221242 0.001090326 0.002846700 6 6 0.003897755 0.010035322 -0.007433547 7 6 -0.059565341 0.016212740 -0.017612518 8 1 0.003467538 -0.001548395 0.001104612 9 1 -0.001288769 0.000842910 -0.000864885 10 1 0.002226078 -0.001080423 0.002846214 11 6 0.055780086 0.024824988 0.023973548 12 6 0.055892435 -0.024614081 0.023962867 13 1 -0.002270922 -0.001482715 -0.000363417 14 1 -0.002355885 -0.001505526 -0.001640521 15 1 -0.002362442 0.001492942 -0.001639211 16 1 -0.002281182 0.001472487 -0.000365847 ------------------------------------------------------------------- Cartesian Forces: Max 0.059565341 RMS 0.018979318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014003 at pt 45 Maximum DWI gradient std dev = 0.003303694 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.30652 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245428 1.383642 0.486894 2 1 0 0.115747 1.070513 1.524405 3 1 0 0.210258 2.464764 0.389161 4 6 0 1.242120 0.680447 -0.295547 5 1 0 1.858382 1.246533 -0.989343 6 6 0 1.245198 -0.675121 -0.295626 7 6 0 0.251822 -1.382920 0.486768 8 1 0 0.120521 -1.070563 1.524267 9 1 0 0.221156 -2.464114 0.388637 10 1 0 1.864013 -1.238302 -0.989524 11 6 0 -1.388469 0.735172 -0.209756 12 6 0 -1.385486 -0.740774 -0.209827 13 1 0 -1.380095 1.216027 -1.185755 14 1 0 -2.074034 1.218190 0.482730 15 1 0 -2.068713 -1.226735 0.482846 16 1 0 -1.374954 -1.221620 -1.185766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091464 0.000000 3 H 1.086101 1.800457 0.000000 4 C 1.449170 2.175567 2.171947 0.000000 5 H 2.190821 3.063770 2.469954 1.087007 0.000000 6 C 2.418756 2.763224 3.376228 1.355572 2.133071 7 C 2.766569 2.667310 3.849147 2.418717 3.416718 8 H 2.667371 2.141082 3.714170 2.763286 3.835014 9 H 3.849087 3.714117 4.928891 3.376202 4.283485 10 H 3.416756 3.834958 4.283502 2.133063 2.484842 11 C 1.890887 2.320007 2.430251 2.632557 3.378060 12 C 2.767389 2.922673 3.630518 2.988566 3.883261 13 H 2.338413 3.098981 2.562992 2.820519 3.244571 14 H 2.325359 2.429410 2.603977 3.448443 4.199012 15 H 3.488457 3.336774 4.339315 3.899340 4.868929 16 H 3.494398 3.849817 4.310769 3.355507 4.072448 6 7 8 9 10 6 C 0.000000 7 C 1.449108 0.000000 8 H 2.175611 1.091426 0.000000 9 H 2.171951 1.086071 1.800491 0.000000 10 H 1.087015 2.190779 3.063829 2.470005 0.000000 11 C 2.988729 2.768035 2.923109 3.631033 3.883463 12 C 2.632901 1.891658 2.320323 2.430917 3.378566 13 H 3.355731 3.494999 3.850268 4.311166 4.072650 14 H 3.899713 3.489326 3.337553 4.340059 4.869303 15 H 3.448521 2.325788 2.429340 2.604512 4.199327 16 H 2.820675 2.338758 3.098958 2.563221 3.244950 11 12 13 14 15 11 C 0.000000 12 C 1.475949 0.000000 13 H 1.088057 2.186673 0.000000 14 H 1.087585 2.188898 1.807042 0.000000 15 H 2.188952 1.087544 3.037353 2.444931 0.000000 16 H 2.186736 1.088017 2.437653 3.037312 1.807095 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807835 4.0935378 2.5517938 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7279919628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= -0.000016 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712658396822E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.26D-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 -0.061420411 -0.017827681 -0.019829877 2 1 0.003181202 0.001574147 0.000744272 3 1 -0.001541602 -0.000938493 -0.001012053 4 6 0.002730610 -0.007915001 -0.006937629 5 1 0.002348745 0.001197688 0.003166638 6 6 0.002698342 0.007932702 -0.006937208 7 6 -0.061525634 0.017592402 -0.019827123 8 1 0.003192276 -0.001559296 0.000746901 9 1 -0.001553000 0.000934359 -0.001013949 10 1 0.002354180 -0.001187300 0.003166428 11 6 0.058624219 0.023719493 0.025582865 12 6 0.058742621 -0.023503066 0.025576203 13 1 -0.001913684 -0.001640639 -0.000106302 14 1 -0.001992933 -0.001661783 -0.001605871 15 1 -0.002000306 0.001650559 -0.001604757 16 1 -0.001924626 0.001631908 -0.000108538 ------------------------------------------------------------------- Cartesian Forces: Max 0.061525634 RMS 0.019695317 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 = 0.000010188 at pt 45 Maximum DWI gradient std dev = 0.002475707 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 1.56782 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228002 1.378486 0.481031 2 1 0 0.125803 1.075690 1.526527 3 1 0 0.204666 2.461521 0.385520 4 6 0 1.242716 0.678455 -0.297418 5 1 0 1.866441 1.250724 -0.978312 6 6 0 1.245785 -0.673124 -0.297496 7 6 0 0.234364 -1.377831 0.480905 8 1 0 0.130614 -1.075693 1.526399 9 1 0 0.215525 -2.460886 0.384989 10 1 0 1.872092 -1.242458 -0.978493 11 6 0 -1.371689 0.741632 -0.202383 12 6 0 -1.368671 -0.747173 -0.202455 13 1 0 -1.385838 1.210402 -1.185867 14 1 0 -2.080173 1.212523 0.477632 15 1 0 -2.074877 -1.221104 0.477751 16 1 0 -1.380734 -1.216022 -1.185885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093248 0.000000 3 H 1.087489 1.796843 0.000000 4 C 1.457968 2.175331 2.173310 0.000000 5 H 2.197837 3.055270 2.467299 1.086344 0.000000 6 C 2.418903 2.764014 3.372899 1.351583 2.133054 7 C 2.756324 2.669246 3.840652 2.418857 3.420861 8 H 2.669321 2.151389 3.717388 2.764076 3.833913 9 H 3.840594 3.717328 4.922419 3.372871 4.284876 10 H 3.420905 3.833858 4.284893 2.133046 2.493189 11 C 1.852471 2.311538 2.405939 2.616894 3.368490 12 C 2.744985 2.923296 3.621715 2.976705 3.880657 13 H 2.326216 3.108101 2.562081 2.825173 3.259145 14 H 2.314137 2.446474 2.605565 3.453624 4.206780 15 H 3.472914 3.349356 4.332037 3.900722 4.874838 16 H 3.478234 3.857302 4.301991 3.355727 4.083145 6 7 8 9 10 6 C 0.000000 7 C 1.457907 0.000000 8 H 2.175376 1.093210 0.000000 9 H 2.173319 1.087457 1.796882 0.000000 10 H 1.086351 2.197799 3.055330 2.467360 0.000000 11 C 2.976869 2.745616 2.923742 3.622205 3.880860 12 C 2.617231 1.853222 2.311864 2.406570 3.368989 13 H 3.355937 3.478812 3.857751 4.302361 4.083336 14 H 3.901088 3.473762 3.350137 4.332752 4.875206 15 H 3.453706 2.314555 2.446424 2.606070 4.207097 16 H 2.825345 2.326567 3.108110 2.562298 3.259537 11 12 13 14 15 11 C 0.000000 12 C 1.488807 0.000000 13 H 1.089582 2.190775 0.000000 14 H 1.089086 2.192980 1.802592 0.000000 15 H 2.193031 1.089045 3.025661 2.433632 0.000000 16 H 2.190837 1.089541 2.426429 3.025613 1.802650 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992232 4.1391626 2.5691515 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9141725651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606331965195E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-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 -0.061295774 -0.018508899 -0.021378142 2 1 0.002772755 0.001525674 0.000369584 3 1 -0.001767713 -0.000993058 -0.001143226 4 6 0.001450719 -0.006003920 -0.006255242 5 1 0.002387799 0.001259527 0.003405068 6 6 0.001426276 0.006016542 -0.006254466 7 6 -0.061418672 0.018281132 -0.021380829 8 1 0.002783644 -0.001512811 0.000371769 9 1 -0.001779506 0.000988246 -0.001145212 10 1 0.002393547 -0.001249072 0.003405166 11 6 0.059481292 0.021847157 0.026346136 12 6 0.059604366 -0.021634028 0.026344927 13 1 -0.001469746 -0.001737127 0.000145691 14 1 -0.001540231 -0.001750637 -0.001487962 15 1 -0.001547951 0.001741147 -0.001487093 16 1 -0.001480807 0.001730128 0.000143831 ------------------------------------------------------------------- Cartesian Forces: Max 0.061418672 RMS 0.019787344 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= -0.0038821462 Current lowest Hessian eigenvalue = 0.0003171463 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007936 at pt 45 Maximum DWI gradient std dev = 0.001967301 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 = 1.82912 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210681 1.373179 0.474763 2 1 0 0.134452 1.080700 1.527404 3 1 0 0.198334 2.458121 0.381429 4 6 0 1.242956 0.676950 -0.299098 5 1 0 1.874599 1.255103 -0.966486 6 6 0 1.246019 -0.671616 -0.299176 7 6 0 0.217006 -1.372586 0.474635 8 1 0 0.139299 -1.080663 1.527282 9 1 0 0.209152 -2.457503 0.380891 10 1 0 1.880270 -1.246801 -0.966666 11 6 0 -1.354740 0.747553 -0.194826 12 6 0 -1.351687 -0.753034 -0.194897 13 1 0 -1.390074 1.204475 -1.185153 14 1 0 -2.084764 1.206590 0.472974 15 1 0 -2.079493 -1.215201 0.473096 16 1 0 -1.385007 -1.210116 -1.185176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095175 0.000000 3 H 1.089020 1.792939 0.000000 4 C 1.466010 2.174374 2.174149 0.000000 5 H 2.204487 3.045983 2.464547 1.085652 0.000000 6 C 2.419110 2.764523 3.369885 1.348569 2.133696 7 C 2.745772 2.670908 3.831887 2.419056 3.424791 8 H 2.670998 2.161368 3.720142 2.764584 3.832225 9 H 3.831832 3.720074 4.915636 3.369856 4.286325 10 H 3.424841 3.832170 4.286341 2.133690 2.501910 11 C 1.813919 2.301033 2.381208 2.600747 3.358824 12 C 2.722172 2.921902 3.611958 2.964436 3.877742 13 H 2.312185 3.114075 2.559072 2.827759 3.272380 14 H 2.301483 2.460201 2.605235 3.456926 4.213188 15 H 3.456098 3.359208 4.323216 3.900665 4.879513 16 H 3.460496 3.861953 4.291525 3.354451 4.092696 6 7 8 9 10 6 C 0.000000 7 C 1.465951 0.000000 8 H 2.174419 1.095136 0.000000 9 H 2.174161 1.088987 1.792981 0.000000 10 H 1.085659 2.204454 3.046040 2.464618 0.000000 11 C 2.964605 2.722785 2.922359 3.612422 3.877948 12 C 2.601073 1.814639 2.301365 2.381799 3.359312 13 H 3.354647 3.461047 3.862400 4.291865 4.092876 14 H 3.901024 3.456920 3.359991 4.323900 4.879875 15 H 3.457011 2.301887 2.460172 2.605708 4.213507 16 H 2.827946 2.312534 3.114112 2.559274 3.272785 11 12 13 14 15 11 C 0.000000 12 C 1.500591 0.000000 13 H 1.091226 2.194065 0.000000 14 H 1.090691 2.196265 1.797772 0.000000 15 H 2.196313 1.090649 3.013291 2.421797 0.000000 16 H 2.194124 1.091186 2.414596 3.013236 1.797833 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196077 4.1874514 2.5871520 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1263960442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501088814921E-01 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059478596 -0.018502877 -0.022237479 2 1 0.002303902 0.001443703 0.000023397 3 1 -0.001940864 -0.001006716 -0.001253667 4 6 0.000235015 -0.004435437 -0.005498818 5 1 0.002358928 0.001280869 0.003570696 6 6 0.000216086 0.004443204 -0.005497672 7 6 -0.059617426 0.018290136 -0.022246963 8 1 0.002314095 -0.001432999 0.000024917 9 1 -0.001952762 0.001001477 -0.001255696 10 1 0.002364706 -0.001270685 0.003571127 11 6 0.058617983 0.019531431 0.026347561 12 6 0.058744913 -0.019329114 0.026352811 13 1 -0.001006813 -0.001779748 0.000362543 14 1 -0.001067038 -0.001778493 -0.001312316 15 1 -0.001074648 0.001770780 -0.001311686 16 1 -0.001017484 0.001774470 0.000361244 ------------------------------------------------------------------- Cartesian Forces: Max 0.059617426 RMS 0.019352622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006797 at pt 67 Maximum DWI gradient std dev = 0.001660729 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.09043 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193502 1.367781 0.468119 2 1 0 0.141728 1.085575 1.527155 3 1 0 0.191274 2.454620 0.376841 4 6 0 1.242862 0.675807 -0.300609 5 1 0 1.882857 1.259653 -0.953779 6 6 0 1.245920 -0.670472 -0.300687 7 6 0 0.199783 -1.367249 0.467987 8 1 0 0.146609 -1.085504 1.527038 9 1 0 0.202051 -2.454020 0.376296 10 1 0 1.888548 -1.251316 -0.953958 11 6 0 -1.337676 0.752958 -0.187104 12 6 0 -1.334584 -0.758382 -0.187173 13 1 0 -1.392863 1.198262 -1.183715 14 1 0 -2.087869 1.200435 0.468827 15 1 0 -2.082625 -1.209071 0.468951 16 1 0 -1.387832 -1.203919 -1.183743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097214 0.000000 3 H 1.090667 1.788843 0.000000 4 C 1.473406 2.172815 2.174615 0.000000 5 H 2.210748 3.035929 2.461696 1.084943 0.000000 6 C 2.419323 2.764769 3.367124 1.346283 2.134854 7 C 2.735037 2.672369 3.822965 2.419263 3.428523 8 H 2.672474 2.171085 3.722556 2.764829 3.829983 9 H 3.822914 3.722479 4.908652 3.367092 4.287841 10 H 3.428579 3.829929 4.287858 2.134849 2.510975 11 C 1.775339 2.288658 2.356136 2.584184 3.349084 12 C 2.699078 2.918663 3.601352 2.951778 3.874543 13 H 2.296485 3.117128 2.554068 2.828406 3.284354 14 H 2.287501 2.470700 2.603063 3.458473 4.218292 15 H 3.438156 3.366444 4.312973 3.899211 4.883012 16 H 3.441352 3.863975 4.279475 3.351693 4.101155 6 7 8 9 10 6 C 0.000000 7 C 1.473349 0.000000 8 H 2.172858 1.097176 0.000000 9 H 2.174629 1.090635 1.788887 0.000000 10 H 1.084949 2.210722 3.035981 2.461777 0.000000 11 C 2.951952 2.699667 2.919131 3.601790 3.874752 12 C 2.584495 1.776017 2.288986 2.356679 3.349556 13 H 3.351877 3.441872 3.864420 4.279784 4.101326 14 H 3.899563 3.438947 3.367227 4.313623 4.883369 15 H 3.458560 2.287883 2.470688 2.603503 4.218609 16 H 2.828604 2.296826 3.117188 2.554252 3.284770 11 12 13 14 15 11 C 0.000000 12 C 1.511343 0.000000 13 H 1.092966 2.196576 0.000000 14 H 1.092369 2.198803 1.792745 0.000000 15 H 2.198844 1.092329 3.000388 2.409511 0.000000 16 H 2.196627 1.092927 2.402186 3.000326 1.792808 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418191 4.2382568 2.6057235 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3633629129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= 0.000108 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399516923291E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=9.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056131557 -0.017807167 -0.022373974 2 1 0.001824770 0.001346625 -0.000267779 3 1 -0.002049466 -0.000977184 -0.001341272 4 6 -0.000842123 -0.003214437 -0.004721490 5 1 0.002276569 0.001265113 0.003666264 6 6 -0.000857866 0.003217957 -0.004720014 7 6 -0.056283573 0.017615885 -0.022391144 8 1 0.001833866 -0.001338025 -0.000267071 9 1 -0.002061186 0.000971803 -0.001343309 10 1 0.002282097 -0.001255477 0.003667039 11 6 0.056139795 0.016927916 0.025612251 12 6 0.056269429 -0.016743046 0.025624479 13 1 -0.000572028 -0.001775363 0.000527497 14 1 -0.000619874 -0.001751739 -0.001099365 15 1 -0.000626964 0.001745620 -0.001098946 16 1 -0.000581890 0.001771519 0.000526835 ------------------------------------------------------------------- Cartesian Forces: Max 0.056283573 RMS 0.018424253 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 = 0.000006512 at pt 29 Maximum DWI gradient std dev = 0.001489174 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 = 2.35175 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176500 1.362363 0.461121 2 1 0 0.147712 1.090401 1.525903 3 1 0 0.183487 2.451081 0.371674 4 6 0 1.242448 0.674932 -0.301970 5 1 0 1.891265 1.264379 -0.940036 6 6 0 1.245501 -0.669596 -0.302047 7 6 0 0.182731 -1.361887 0.460982 8 1 0 0.152623 -1.090301 1.525787 9 1 0 0.194221 -2.450502 0.371121 10 1 0 1.896975 -1.256006 -0.940211 11 6 0 -1.320541 0.757857 -0.179231 12 6 0 -1.317408 -0.763226 -0.179295 13 1 0 -1.394301 1.191739 -1.181661 14 1 0 -2.089582 1.194071 0.465247 15 1 0 -2.084362 -1.202728 0.465371 16 1 0 -1.389304 -1.197409 -1.181690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099342 0.000000 3 H 1.092409 1.784650 0.000000 4 C 1.480241 2.170756 2.174833 0.000000 5 H 2.216588 3.025078 2.458729 1.084223 0.000000 6 C 2.419513 2.764802 3.364580 1.344531 2.136422 7 C 2.724257 2.673760 3.814014 2.419447 3.432085 8 H 2.673881 2.180707 3.724825 2.764861 3.827228 9 H 3.813967 3.724738 4.901595 3.364545 4.289455 10 H 3.432146 3.827175 4.289473 2.136418 2.520392 11 C 1.736838 2.274606 2.330795 2.567265 3.339324 12 C 2.675821 2.913796 3.589990 2.938743 3.871110 13 H 2.279311 3.117527 2.547196 2.827258 3.295239 14 H 2.272326 2.478149 2.599169 3.458403 4.222192 15 H 3.419240 3.371249 4.301424 3.896419 4.885427 16 H 3.420965 3.863619 4.265922 3.347489 4.108641 6 7 8 9 10 6 C 0.000000 7 C 1.480189 0.000000 8 H 2.170795 1.099306 0.000000 9 H 2.174849 1.092378 1.784693 0.000000 10 H 1.084227 2.216571 3.025123 2.458817 0.000000 11 C 2.938924 2.676381 2.914273 3.590398 3.871324 12 C 2.567555 1.737460 2.274923 2.331283 3.339774 13 H 3.347662 3.421449 3.864060 4.266199 4.108802 14 H 3.896764 3.419992 3.372030 4.302037 4.885778 15 H 3.458490 2.272678 2.478150 2.599570 4.222505 16 H 2.827465 2.279632 3.117603 2.547355 3.295661 11 12 13 14 15 11 C 0.000000 12 C 1.521086 0.000000 13 H 1.094788 2.198304 0.000000 14 H 1.094101 2.200613 1.787660 0.000000 15 H 2.200643 1.094064 2.987034 2.396804 0.000000 16 H 2.198344 1.094751 2.389153 2.986966 1.787721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657146 4.2914385 2.6247776 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6236198761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= 0.000144 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304136373989E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051282312 -0.016399126 -0.021739945 2 1 0.001370448 0.001248275 -0.000488770 3 1 -0.002083993 -0.000902237 -0.001404275 4 6 -0.001733818 -0.002288127 -0.003943287 5 1 0.002150333 0.001213281 0.003688750 6 6 -0.001748430 0.002288258 -0.003941594 7 6 -0.051443165 0.016235014 -0.021764973 8 1 0.001378160 -0.001241569 -0.000488941 9 1 -0.002095232 0.000897007 -0.001406288 10 1 0.002155323 -0.001204428 0.003689866 11 6 0.052037824 0.014096757 0.024123577 12 6 0.052167788 -0.013935449 0.024142581 13 1 -0.000198464 -0.001728137 0.000631429 14 1 -0.000230515 -0.001674880 -0.000864906 15 1 -0.000236747 0.001670030 -0.000864655 16 1 -0.000207201 0.001725331 0.000631432 ------------------------------------------------------------------- Cartesian Forces: Max 0.052167788 RMS 0.016995706 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 = 0.000006753 at pt 29 Maximum DWI gradient std dev = 0.001431626 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 = 2.61307 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159719 1.357010 0.453774 2 1 0 0.152517 1.095330 1.523753 3 1 0 0.174938 2.447585 0.365775 4 6 0 1.241718 0.674249 -0.303197 5 1 0 1.899939 1.269304 -0.924985 6 6 0 1.244766 -0.668914 -0.303274 7 6 0 0.165894 -1.356586 0.453625 8 1 0 0.157458 -1.095205 1.523636 9 1 0 0.185626 -2.447026 0.365213 10 1 0 1.905670 -1.260897 -0.925155 11 6 0 -1.303381 0.762236 -0.171210 12 6 0 -1.300204 -0.767553 -0.171267 13 1 0 -1.394505 1.184834 -1.179090 14 1 0 -2.090006 1.187475 0.462288 15 1 0 -2.084809 -1.196151 0.462414 16 1 0 -1.389541 -1.190515 -1.179118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101538 0.000000 3 H 1.094226 1.780453 0.000000 4 C 1.486569 2.168275 2.174917 0.000000 5 H 2.221944 3.013316 2.455614 1.083497 0.000000 6 C 2.419673 2.764704 3.362250 1.343166 2.138333 7 C 2.713603 2.675302 3.805196 2.419601 3.435517 8 H 2.675439 2.190540 3.727239 2.764762 3.823989 9 H 3.805155 3.727143 4.894623 3.362211 4.291223 10 H 3.435582 3.823938 4.291244 2.138330 2.530208 11 C 1.698536 2.259091 2.305251 2.550037 3.329648 12 C 2.652512 2.907546 3.577928 2.925332 3.867531 13 H 2.260863 3.115550 2.538562 2.824456 3.305309 14 H 2.256120 2.482762 2.593677 3.456841 4.225031 15 H 3.399502 3.373864 4.288661 3.892344 4.886877 16 H 3.399474 3.861158 4.250889 3.341872 4.115334 6 7 8 9 10 6 C 0.000000 7 C 1.486524 0.000000 8 H 2.168309 1.101506 0.000000 9 H 2.174934 1.094196 1.780493 0.000000 10 H 1.083501 2.221938 3.013350 2.455708 0.000000 11 C 2.925523 2.653035 2.908031 3.578304 3.867752 12 C 2.550299 1.699086 2.259387 2.305674 3.330069 13 H 3.342033 3.399915 3.861593 4.251129 4.115487 14 H 3.892681 3.400207 3.374638 4.289234 4.887223 15 H 3.456924 2.256431 2.482769 2.594034 4.225335 16 H 2.824667 2.261152 3.115633 2.538688 3.305732 11 12 13 14 15 11 C 0.000000 12 C 1.529792 0.000000 13 H 1.096684 2.199186 0.000000 14 H 1.095868 2.201662 1.782653 0.000000 15 H 2.201679 1.095834 2.973239 2.383632 0.000000 16 H 2.199213 1.096650 2.375354 2.973163 1.782710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911398 4.3468830 2.6442075 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9057168223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 -0.000001 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217577422962E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-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= 15 RMS=1.76D-08 Max=7.82D-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 -0.044874750 -0.014236419 -0.020273573 2 1 0.000966148 0.001159311 -0.000630468 3 1 -0.002034807 -0.000779335 -0.001440690 4 6 -0.002399250 -0.001589932 -0.003164558 5 1 0.001985557 0.001122946 0.003628469 6 6 -0.002414413 0.001587747 -0.003162826 7 6 -0.045037580 0.014104458 -0.020305533 8 1 0.000972316 -0.001154190 -0.000631492 9 1 -0.002045210 0.000774540 -0.001442625 10 1 0.001989701 -0.001115084 0.003629897 11 6 0.046221607 0.011050676 0.021835452 12 6 0.046347315 -0.010918496 0.021859970 13 1 0.000089635 -0.001638128 0.000669618 14 1 0.000078315 -0.001549193 -0.000621003 15 1 0.000073189 0.001545204 -0.000620875 16 1 0.000082228 0.001635895 0.000670238 ------------------------------------------------------------------- Cartesian Forces: Max 0.046347315 RMS 0.015035956 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 = 0.000007287 at pt 19 Maximum DWI gradient std dev = 0.001509997 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87439 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143229 1.351853 0.446051 2 1 0 0.156293 1.100643 1.520784 3 1 0 0.165522 2.444248 0.358853 4 6 0 1.240658 0.673706 -0.304297 5 1 0 1.909115 1.274481 -0.908148 6 6 0 1.243700 -0.668372 -0.304374 7 6 0 0.149340 -1.351475 0.445888 8 1 0 0.161259 -1.100497 1.520661 9 1 0 0.176164 -2.443710 0.358283 10 1 0 1.914863 -1.266038 -0.908311 11 6 0 -1.286256 0.766033 -0.163032 12 6 0 -1.283030 -0.771304 -0.163078 13 1 0 -1.393605 1.177402 -1.176089 14 1 0 -2.089237 1.180580 0.460035 15 1 0 -2.084062 -1.189274 0.460161 16 1 0 -1.388673 -1.183093 -1.176113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103780 0.000000 3 H 1.096096 1.776357 0.000000 4 C 1.492399 2.165420 2.174972 0.000000 5 H 2.226700 3.000386 2.452298 1.082775 0.000000 6 C 2.419810 2.764610 3.360169 1.342082 2.140560 7 C 2.703335 2.677374 3.796755 2.419734 3.438876 8 H 2.677524 2.201146 3.730286 2.764665 3.820293 9 H 3.796721 3.730179 4.887969 3.360126 4.293240 10 H 3.438944 3.820242 4.293264 2.140559 2.540525 11 C 1.660600 2.242353 2.279567 2.532543 3.320258 12 C 2.629268 2.900212 3.565177 2.911529 3.863956 13 H 2.241346 3.111463 2.528205 2.820119 3.314993 14 H 2.239071 2.484751 2.586703 3.453886 4.227004 15 H 3.379106 3.374587 4.274737 3.887011 4.887517 16 H 3.376995 3.856894 4.234294 3.334839 4.121515 6 7 8 9 10 6 C 0.000000 7 C 1.492362 0.000000 8 H 2.165447 1.103752 0.000000 9 H 2.174988 1.096070 1.776391 0.000000 10 H 1.082777 2.226707 3.000406 2.452396 0.000000 11 C 2.911730 2.629746 2.900699 3.565514 3.864184 12 C 2.532769 1.661060 2.242613 2.279913 3.320640 13 H 3.334988 3.377382 3.857316 4.234492 4.121658 14 H 3.887340 3.379753 3.375348 4.275262 4.887855 15 H 3.453962 2.239330 2.484755 2.587007 4.227294 16 H 2.820329 2.241590 3.111544 2.528288 3.315411 11 12 13 14 15 11 C 0.000000 12 C 1.537341 0.000000 13 H 1.098651 2.199063 0.000000 14 H 1.097652 2.201838 1.777869 0.000000 15 H 2.201839 1.097624 2.958920 2.369860 0.000000 16 H 2.199072 1.098623 2.360500 2.958837 1.777920 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6179150 4.4045075 2.6638623 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2081214913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142679178039E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-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=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-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 -0.036815198 -0.011264275 -0.017904270 2 1 0.000630961 0.001088468 -0.000686994 3 1 -0.001889431 -0.000605803 -0.001447539 4 6 -0.002786250 -0.001056853 -0.002370667 5 1 0.001782875 0.000986451 0.003465933 6 6 -0.002803184 0.001053685 -0.002369168 7 6 -0.036969419 0.011168315 -0.017940584 8 1 0.000635576 -0.001084556 -0.000688730 9 1 -0.001898544 0.000601694 -0.001449304 10 1 0.001785842 -0.000979767 0.003467598 11 6 0.038550419 0.007796121 0.018684772 12 6 0.038663962 -0.007697778 0.018712006 13 1 0.000272317 -0.001499282 0.000640133 14 1 0.000288823 -0.001371084 -0.000377224 15 1 0.000284923 0.001367527 -0.000377177 16 1 0.000266328 0.001497138 0.000641216 ------------------------------------------------------------------- Cartesian Forces: Max 0.038663962 RMS 0.012503128 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 = 0.000007997 at pt 19 Maximum DWI gradient std dev = 0.001815566 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13570 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127166 1.347136 0.437863 2 1 0 0.159241 1.106912 1.517021 3 1 0 0.155014 2.441278 0.350298 4 6 0 1.239229 0.673265 -0.305253 5 1 0 1.919270 1.279983 -0.888622 6 6 0 1.242261 -0.667933 -0.305328 7 6 0 0.133205 -1.346796 0.437682 8 1 0 0.164229 -1.106746 1.516887 9 1 0 0.165607 -2.440761 0.349718 10 1 0 1.925032 -1.271503 -0.888775 11 6 0 -1.269277 0.769096 -0.154660 12 6 0 -1.265999 -0.774327 -0.154692 13 1 0 -1.391764 1.169174 -1.172728 14 1 0 -2.087356 1.173250 0.458660 15 1 0 -2.082200 -1.181967 0.458787 16 1 0 -1.386864 -1.174878 -1.172745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106036 0.000000 3 H 1.097993 1.772510 0.000000 4 C 1.497667 2.162199 2.175118 0.000000 5 H 2.230629 2.985761 2.448699 1.082073 0.000000 6 C 2.419974 2.764772 3.358443 1.341201 2.143116 7 C 2.693939 2.680734 3.789145 2.419895 3.442249 8 H 2.680896 2.213664 3.734901 2.764825 3.816165 9 H 3.789118 3.734786 4.882050 3.358394 4.295667 10 H 3.442319 3.816115 4.295696 2.143116 2.551493 11 C 1.623350 2.224701 2.253836 2.514848 3.311576 12 C 2.606269 2.892230 3.551677 2.897302 3.860671 13 H 2.220996 3.105517 2.516024 2.814350 3.325047 14 H 2.221436 2.484296 2.578345 3.449597 4.228429 15 H 3.358288 3.373853 4.259671 3.880404 4.887583 16 H 3.353640 3.851214 4.215878 3.326340 4.127661 6 7 8 9 10 6 C 0.000000 7 C 1.497640 0.000000 8 H 2.162216 1.106015 0.000000 9 H 2.175131 1.097974 1.772535 0.000000 10 H 1.082074 2.230650 2.985762 2.448797 0.000000 11 C 2.897512 2.606689 2.892713 3.551967 3.860904 12 C 2.515031 1.623699 2.224911 2.254091 3.311909 13 H 3.326475 3.353961 3.851617 4.216026 4.127792 14 H 3.880720 3.358864 3.374591 4.260140 4.887909 15 H 3.449659 2.221629 2.484286 2.578584 4.228693 16 H 2.814552 2.221180 3.105584 2.516052 3.325451 11 12 13 14 15 11 C 0.000000 12 C 1.543427 0.000000 13 H 1.100694 2.197592 0.000000 14 H 1.099434 2.200883 1.773497 0.000000 15 H 2.200865 1.099414 2.943875 2.355223 0.000000 16 H 2.197581 1.100673 2.344057 2.943787 1.773538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457484 4.4642193 2.6834518 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5284649459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.824842182215E-02 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=4.76D-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=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027049056 -0.007440306 -0.014572358 2 1 0.000380442 0.001043593 -0.000654857 3 1 -0.001628332 -0.000380446 -0.001419292 4 6 -0.002807312 -0.000633879 -0.001529091 5 1 0.001535018 0.000786942 0.003163993 6 6 -0.002826550 0.000631415 -0.001528227 7 6 -0.027179000 0.007382145 -0.014608076 8 1 0.000383691 -0.001040472 -0.000656994 9 1 -0.001635540 0.000377210 -0.001420736 10 1 0.001536430 -0.000781593 0.003165748 11 6 0.028889828 0.004395433 0.014615104 12 6 0.028978967 -0.004334089 0.014640185 13 1 0.000329110 -0.001295681 0.000544293 14 1 0.000385260 -0.001129520 -0.000142614 15 1 0.000382545 0.001126044 -0.000142632 16 1 0.000324496 0.001293204 0.000545554 ------------------------------------------------------------------- Cartesian Forces: Max 0.028978967 RMS 0.009369419 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 = 0.000008680 at pt 19 Maximum DWI gradient std dev = 0.002630553 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.39696 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111888 1.343465 0.428957 2 1 0 0.161715 1.115587 1.512371 3 1 0 0.142950 2.439180 0.338566 4 6 0 1.237357 0.672905 -0.305956 5 1 0 1.931517 1.285861 -0.864497 6 6 0 1.240375 -0.667573 -0.306031 7 6 0 0.117848 -1.343153 0.428753 8 1 0 0.166726 -1.115395 1.512221 9 1 0 0.153493 -2.438685 0.337977 10 1 0 1.937286 -1.277340 -0.864636 11 6 0 -1.252777 0.771058 -0.146004 12 6 0 -1.249449 -0.776259 -0.146021 13 1 0 -1.389323 1.159646 -1.169030 14 1 0 -2.084413 1.165273 0.458621 15 1 0 -2.079275 -1.174020 0.458747 16 1 0 -1.384455 -1.165374 -1.169038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108241 0.000000 3 H 1.099876 1.769200 0.000000 4 C 1.502142 2.158538 2.175514 0.000000 5 H 2.233247 2.968282 2.444684 1.081453 0.000000 6 C 2.420323 2.765819 3.357344 1.340481 2.146035 7 C 2.686624 2.687295 3.783491 2.420245 3.445810 8 H 2.687464 2.230988 3.743399 2.765870 3.811733 9 H 3.783473 3.743277 4.877877 3.357291 4.298786 10 H 3.445879 3.811681 4.298820 2.146038 2.563207 11 C 1.587621 2.206739 2.228339 2.497197 3.304692 12 C 2.584002 2.884568 3.537323 2.882683 3.858380 13 H 2.200224 3.097995 2.501582 2.807359 3.337162 14 H 2.203717 2.481522 2.568736 3.444004 4.229998 15 H 3.337635 3.372604 4.243576 3.872461 4.887580 16 H 3.329700 3.844916 4.195075 3.316336 4.134849 6 7 8 9 10 6 C 0.000000 7 C 1.502126 0.000000 8 H 2.158543 1.108227 0.000000 9 H 2.175522 1.099865 1.769215 0.000000 10 H 1.081453 2.233280 2.968259 2.444774 0.000000 11 C 2.882894 2.584347 2.885032 3.537554 3.858610 12 C 2.497327 1.587839 2.206883 2.228488 3.304961 13 H 3.316446 3.329937 3.845285 4.195157 4.134959 14 H 3.872755 3.338120 3.373300 4.243971 4.887886 15 H 3.444046 2.203827 2.481485 2.568894 4.230222 16 H 2.807547 2.200330 3.098034 2.501539 3.337538 11 12 13 14 15 11 C 0.000000 12 C 1.547321 0.000000 13 H 1.102827 2.194047 0.000000 14 H 1.101178 2.198250 1.769867 0.000000 15 H 2.198215 1.101167 2.927744 2.339298 0.000000 16 H 2.194017 1.102815 2.325026 2.927649 1.769896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737830 4.5255799 2.7021240 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8594376072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399684288124E-02 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015794104 -0.002833320 -0.010306614 2 1 0.000226453 0.001031157 -0.000536880 3 1 -0.001217819 -0.000111315 -0.001343602 4 6 -0.002287609 -0.000273529 -0.000575609 5 1 0.001214332 0.000488990 0.002648505 6 6 -0.002308407 0.000274064 -0.000575924 7 6 -0.015878776 0.002810712 -0.010333828 8 1 0.000228823 -0.001028421 -0.000538893 9 1 -0.001222252 0.000109084 -0.001344443 10 1 0.001213795 -0.000485114 0.002650022 11 6 0.017305194 0.001129440 0.009657906 12 6 0.017354036 -0.001105266 0.009673749 13 1 0.000232718 -0.000993503 0.000392092 14 1 0.000353062 -0.000801954 0.000070291 15 1 0.000351250 0.000798491 0.000070181 16 1 0.000229306 0.000990483 0.000393049 ------------------------------------------------------------------- Cartesian Forces: Max 0.017354036 RMS 0.005705792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005029199 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26097 NET REACTION COORDINATE UP TO THIS POINT = 3.65793 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098857 1.343046 0.418538 2 1 0 0.164653 1.131757 1.506403 3 1 0 0.128794 2.439724 0.318545 4 6 0 1.235134 0.672636 -0.305766 5 1 0 1.948926 1.291472 -0.831570 6 6 0 1.238125 -0.667300 -0.305843 7 6 0 0.104745 -1.342745 0.418308 8 1 0 0.169700 -1.131523 1.506231 9 1 0 0.139298 -2.439252 0.317951 10 1 0 1.954676 -1.282895 -0.831695 11 6 0 -1.238448 0.771043 -0.136951 12 6 0 -1.235086 -0.776236 -0.136957 13 1 0 -1.387948 1.148140 -1.164803 14 1 0 -2.080535 1.156676 0.461567 15 1 0 -2.075419 -1.165473 0.461690 16 1 0 -1.383123 -1.153918 -1.164802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110145 0.000000 3 H 1.101635 1.767222 0.000000 4 C 1.505056 2.154224 2.176317 0.000000 5 H 2.233425 2.945379 2.440108 1.081169 0.000000 6 C 2.421601 2.770051 3.357689 1.339939 2.149050 7 C 2.685797 2.703830 3.783861 2.421533 3.449971 8 H 2.703994 2.263285 3.763785 2.770104 3.808131 9 H 3.783851 3.763664 4.878988 3.357637 4.302843 10 H 3.450031 3.808074 4.302882 2.149056 2.574373 11 C 1.556965 2.190758 2.204841 2.481288 3.303436 12 C 2.565021 2.881031 3.522790 2.868747 3.859512 13 H 2.180721 3.089689 2.483751 2.800822 3.356533 14 H 2.187770 2.476525 2.558868 3.437551 4.234021 15 H 3.319941 3.374406 4.228061 3.863599 4.889218 16 H 3.307274 3.841257 4.171388 3.305981 4.146507 6 7 8 9 10 6 C 0.000000 7 C 1.505048 0.000000 8 H 2.154216 1.110140 0.000000 9 H 2.176317 1.101632 1.767226 0.000000 10 H 1.081167 2.233458 2.945327 2.440173 0.000000 11 C 2.868931 2.565264 2.881438 3.522941 3.859711 12 C 2.481362 1.557048 2.190826 2.204879 3.303626 13 H 3.306038 3.307398 3.841556 4.171381 4.146568 14 H 3.863846 3.320305 3.375017 4.228355 4.889475 15 H 3.437566 2.187790 2.476445 2.558934 4.234183 16 H 2.800990 2.180744 3.089689 2.483627 3.356858 11 12 13 14 15 11 C 0.000000 12 C 1.547283 0.000000 13 H 1.105003 2.187020 0.000000 14 H 1.102746 2.192981 1.767718 0.000000 15 H 2.192941 1.102744 2.910482 2.322155 0.000000 16 H 2.186980 1.105000 2.302063 2.910379 1.767734 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973236 4.5844328 2.7157217 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1576068385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= 0.000475 0.000000 0.000620 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165472295197E-02 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.85D-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=9.30D-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 -0.004737372 0.001795780 -0.005682885 2 1 0.000156940 0.001037833 -0.000374099 3 1 -0.000621426 0.000132112 -0.001187459 4 6 -0.000883351 0.000050132 0.000591263 5 1 0.000732084 0.000037288 0.001783121 6 6 -0.000901753 -0.000043690 0.000589110 7 6 -0.004759720 -0.001793907 -0.005692820 8 1 0.000159365 -0.001035286 -0.000375240 9 1 -0.000622213 -0.000133267 -0.001187240 10 1 0.000729443 -0.000035065 0.001783695 11 6 0.005227396 -0.000929145 0.004411737 12 6 0.005227755 0.000923076 0.004412305 13 1 -0.000045742 -0.000540635 0.000228363 14 1 0.000194086 -0.000368422 0.000236019 15 1 0.000192654 0.000365730 0.000235683 16 1 -0.000048144 0.000537466 0.000228447 ------------------------------------------------------------------- Cartesian Forces: Max 0.005692820 RMS 0.002181961 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 = 0.000006294 at pt 33 Maximum DWI gradient std dev = 0.014535837 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25793 NET REACTION COORDINATE UP TO THIS POINT = 3.91585 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093360 1.351150 0.406170 2 1 0 0.168772 1.165520 1.498798 3 1 0 0.117735 2.446739 0.281698 4 6 0 1.234933 0.672520 -0.301992 5 1 0 1.971774 1.291778 -0.795017 6 6 0 1.237881 -0.667159 -0.302077 7 6 0 0.099236 -1.350837 0.405929 8 1 0 0.173911 -1.165211 1.498606 9 1 0 0.128261 -2.446277 0.281130 10 1 0 1.977450 -1.283116 -0.795150 11 6 0 -1.233706 0.769282 -0.128988 12 6 0 -1.230364 -0.774511 -0.129001 13 1 0 -1.395451 1.138593 -1.159292 14 1 0 -2.077078 1.151073 0.471633 15 1 0 -2.072002 -1.159928 0.471738 16 1 0 -1.390683 -1.144465 -1.159297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110847 0.000000 3 H 1.102907 1.767897 0.000000 4 C 1.505064 2.150021 2.176391 0.000000 5 H 2.230429 2.920333 2.435305 1.081430 0.000000 6 C 2.425925 2.782959 3.360340 1.339682 2.149192 7 C 2.701993 2.744312 3.799653 2.425888 3.454285 8 H 2.744445 2.330737 3.811851 2.783015 3.811799 9 H 3.799645 3.811749 4.893027 3.360304 4.304612 10 H 3.454319 3.811736 4.304644 2.149197 2.574900 11 C 1.544691 2.184866 2.192925 2.476585 3.315373 12 C 2.560681 2.893274 3.516034 2.863828 3.868696 13 H 2.170809 3.084309 2.465245 2.805549 3.390334 14 H 2.180624 2.469640 2.555784 3.434665 4.244691 15 H 3.316415 3.388751 4.223637 3.859059 4.895677 16 H 3.298662 3.851416 4.153137 3.306095 4.168224 6 7 8 9 10 6 C 0.000000 7 C 1.505058 0.000000 8 H 2.150011 1.110844 0.000000 9 H 2.176383 1.102908 1.767897 0.000000 10 H 1.081428 2.230441 2.920270 2.435328 0.000000 11 C 2.863925 2.560816 2.893564 3.516102 3.868803 12 C 2.476633 1.544713 2.184889 2.192914 3.315494 13 H 3.306054 3.298677 3.851601 4.153048 4.168181 14 H 3.859216 3.316657 3.389218 4.223830 4.895836 15 H 3.434667 2.180608 2.469537 2.555814 4.244790 16 H 2.805707 2.170802 3.084288 2.465104 3.390597 11 12 13 14 15 11 C 0.000000 12 C 1.543797 0.000000 13 H 1.106381 2.179155 0.000000 14 H 1.103533 2.187592 1.767678 0.000000 15 H 2.187570 1.103535 2.898478 2.311006 0.000000 16 H 2.179130 1.106381 2.283063 2.898373 1.767685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962769 4.6135899 2.7084103 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2168098342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= 0.000490 0.000000 0.000343 Rot= 1.000000 0.000000 0.000306 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.588501635178E-03 A.U. after 11 cycles NFock= 10 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=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000441336 0.003138560 -0.003417732 2 1 0.000066993 0.000933474 -0.000337251 3 1 -0.000154776 0.000054339 -0.000940830 4 6 0.000630594 0.000151541 0.001535279 5 1 0.000261404 -0.000239461 0.000835189 6 6 0.000620388 -0.000141876 0.001532103 7 6 -0.000435382 -0.003134125 -0.003417964 8 1 0.000070004 -0.000931609 -0.000337232 9 1 -0.000154193 -0.000054929 -0.000939882 10 1 0.000258895 0.000240184 0.000834400 11 6 -0.000129703 -0.000311041 0.001845944 12 6 -0.000139221 0.000298228 0.001841687 13 1 -0.000302185 -0.000150448 0.000178441 14 1 0.000076481 -0.000070559 0.000305140 15 1 0.000075423 0.000069646 0.000304603 16 1 -0.000303387 0.000148077 0.000178106 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417964 RMS 0.001135722 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 = 0.000000307 at pt 81 Maximum DWI gradient std dev = 0.029649166 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25043 NET REACTION COORDINATE UP TO THIS POINT = 4.16629 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092128 1.361951 0.393723 2 1 0 0.170850 1.203922 1.490434 3 1 0 0.113340 2.454709 0.240995 4 6 0 1.237771 0.672418 -0.295374 5 1 0 1.989382 1.287870 -0.770909 6 6 0 1.240688 -0.667027 -0.295472 7 6 0 0.098028 -1.361627 0.393483 8 1 0 0.176120 -1.203549 1.490231 9 1 0 0.123914 -2.454244 0.240468 10 1 0 1.994982 -1.279134 -0.771076 11 6 0 -1.235513 0.768761 -0.122843 12 6 0 -1.232194 -0.774032 -0.122868 13 1 0 -1.411223 1.134611 -1.152541 14 1 0 -2.074040 1.148911 0.486246 15 1 0 -2.068999 -1.157790 0.486329 16 1 0 -1.406487 -1.140583 -1.152558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110831 0.000000 3 H 1.103583 1.768862 0.000000 4 C 1.504264 2.147074 2.174534 0.000000 5 H 2.227426 2.903064 2.430020 1.081589 0.000000 6 C 2.431241 2.799011 3.362134 1.339448 2.146674 7 C 2.723585 2.791173 3.819412 2.431229 3.457291 8 H 2.791268 2.407477 3.866184 2.799060 3.822021 9 H 3.819404 3.866109 4.908965 3.362115 4.301892 10 H 3.457302 3.821969 4.301912 2.146675 2.567010 11 C 1.543161 2.184007 2.189567 2.481166 3.330077 12 C 2.565759 2.912658 3.516763 2.867525 3.879426 13 H 2.168566 3.081083 2.451304 2.822326 3.425382 14 H 2.178585 2.459868 2.559274 3.435996 4.255719 15 H 3.320865 3.406293 4.227640 3.859462 4.902281 16 H 3.301441 3.869122 4.144634 3.318710 4.192251 6 7 8 9 10 6 C 0.000000 7 C 1.504260 0.000000 8 H 2.147066 1.110829 0.000000 9 H 2.174525 1.103583 1.768861 0.000000 10 H 1.081588 2.227428 2.903012 2.430021 0.000000 11 C 2.867553 2.565829 2.912855 3.516788 3.879456 12 C 2.481207 1.543172 2.184015 2.189557 3.330161 13 H 3.318599 3.301399 3.869224 4.144515 4.192125 14 H 3.859552 3.321038 3.406652 4.227782 4.902367 15 H 3.435999 2.178573 2.459771 2.559318 4.255788 16 H 2.822479 2.168564 3.081062 2.451195 3.425598 11 12 13 14 15 11 C 0.000000 12 C 1.542796 0.000000 13 H 1.106797 2.176051 0.000000 14 H 1.103916 2.185734 1.767811 0.000000 15 H 2.185723 1.103917 2.893729 2.306707 0.000000 16 H 2.176038 1.106797 2.275200 2.893629 1.767814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809325 4.6165310 2.6887343 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095936322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= 0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137595651637E-03 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196173 0.002408017 -0.002751185 2 1 0.000012286 0.000742180 -0.000326986 3 1 -0.000065664 -0.000062161 -0.000737225 4 6 0.000775287 0.000066648 0.001579765 5 1 0.000218216 -0.000129048 0.000457489 6 6 0.000770254 -0.000060243 0.001577109 7 6 -0.000189197 -0.002405755 -0.002751006 8 1 0.000015132 -0.000741070 -0.000326682 9 1 -0.000065694 0.000061610 -0.000736518 10 1 0.000217037 0.000129711 0.000456671 11 6 -0.000515404 -0.000001937 0.001323697 12 6 -0.000518985 -0.000006004 0.001321374 13 1 -0.000315677 -0.000065622 0.000180954 14 1 0.000087669 -0.000042723 0.000276082 15 1 0.000087044 0.000042536 0.000275721 16 1 -0.000316131 0.000063860 0.000180739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751185 RMS 0.000917685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025166818 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26066 NET REACTION COORDINATE UP TO THIS POINT = 4.42695 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091124 1.372219 0.380674 2 1 0 0.171806 1.242478 1.480973 3 1 0 0.110057 2.461212 0.199377 4 6 0 1.241606 0.672278 -0.287923 5 1 0 2.005653 1.284017 -0.749354 6 6 0 1.244504 -0.666863 -0.288032 7 6 0 0.097058 -1.371888 0.380437 8 1 0 0.177227 -1.242059 1.480761 9 1 0 0.120669 -2.460748 0.198885 10 1 0 2.011199 -1.275213 -0.749552 11 6 0 -1.238266 0.768549 -0.116807 12 6 0 -1.234958 -0.773852 -0.116840 13 1 0 -1.429874 1.131991 -1.144759 14 1 0 -2.070338 1.146863 0.502877 15 1 0 -2.065320 -1.155750 0.502941 16 1 0 -1.425153 -1.138059 -1.144784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110855 0.000000 3 H 1.104143 1.769637 0.000000 4 C 1.503512 2.144433 2.172130 0.000000 5 H 2.224897 2.887746 2.424699 1.082087 0.000000 6 C 2.436249 2.815252 3.362944 1.339145 2.144318 7 C 2.744114 2.837548 3.837396 2.436249 3.460202 8 H 2.837615 2.484543 3.919270 2.815286 3.833747 9 H 3.837389 3.919215 4.921971 3.362935 4.298324 10 H 3.460201 3.833716 4.298334 2.144317 2.559235 11 C 1.542460 2.183073 2.187019 2.487632 3.344971 12 C 2.571310 2.932163 3.517769 2.872966 3.890561 13 H 2.167508 3.077670 2.438220 2.842940 3.461547 14 H 2.176611 2.448064 2.563932 3.437960 4.266216 15 H 3.325031 3.422393 4.231646 3.860429 4.908516 16 H 3.305694 3.887394 4.137437 3.335136 4.218204 6 7 8 9 10 6 C 0.000000 7 C 1.503510 0.000000 8 H 2.144425 1.110854 0.000000 9 H 2.172122 1.104144 1.769635 0.000000 10 H 1.082086 2.224895 2.887707 2.424692 0.000000 11 C 2.872956 2.571345 2.932301 3.517773 3.890546 12 C 2.487667 1.542465 2.183075 2.187012 3.345030 13 H 3.334990 3.305625 3.887448 4.137310 4.218033 14 H 3.860482 3.325163 3.422682 4.231758 4.908561 15 H 3.437962 2.176603 2.447979 2.563984 4.266265 16 H 2.843082 2.167510 3.077649 2.438138 3.461724 11 12 13 14 15 11 C 0.000000 12 C 1.542405 0.000000 13 H 1.107019 2.174132 0.000000 14 H 1.104298 2.184275 1.767802 0.000000 15 H 2.184270 1.104299 2.890064 2.302619 0.000000 16 H 2.174125 1.107018 2.270055 2.889969 1.767802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664640 4.6144576 2.6679641 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9858529670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= -0.000043 0.000000 -0.000223 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715258331013E-03 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139354 0.001726610 -0.002149130 2 1 -0.000001270 0.000566780 -0.000315130 3 1 -0.000045004 -0.000124398 -0.000555615 4 6 0.000646740 0.000061960 0.001281152 5 1 0.000156613 -0.000088082 0.000345082 6 6 0.000644786 -0.000058227 0.001279468 7 6 -0.000133132 -0.001725584 -0.002149013 8 1 0.000001095 -0.000566182 -0.000314839 9 1 -0.000045462 0.000123909 -0.000555222 10 1 0.000156029 0.000088535 0.000344588 11 6 -0.000455151 0.000025207 0.001009622 12 6 -0.000456149 -0.000029381 0.001008439 13 1 -0.000255945 -0.000046979 0.000171498 14 1 0.000091345 -0.000038140 0.000213978 15 1 0.000090980 0.000038236 0.000213778 16 1 -0.000256119 0.000045734 0.000171345 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149130 RMS 0.000705710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033008964 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.68826 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090122 1.381817 0.367367 2 1 0 0.172497 1.280567 1.470596 3 1 0 0.106937 2.466278 0.157727 4 6 0 1.245683 0.672126 -0.280291 5 1 0 2.021581 1.280495 -0.727440 6 6 0 1.248572 -0.666692 -0.280408 7 6 0 0.096093 -1.381483 0.367131 8 1 0 0.178077 -1.280118 1.470378 9 1 0 0.117573 -2.465817 0.157258 10 1 0 2.027091 -1.271628 -0.727660 11 6 0 -1.241212 0.768340 -0.110744 12 6 0 -1.237908 -0.773665 -0.110783 13 1 0 -1.449279 1.129715 -1.136405 14 1 0 -2.066181 1.144819 0.520112 15 1 0 -2.061177 -1.153704 0.520160 16 1 0 -1.444562 -1.135872 -1.136436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110923 0.000000 3 H 1.104666 1.770263 0.000000 4 C 1.502812 2.141853 2.169696 0.000000 5 H 2.222477 2.872364 2.419806 1.082623 0.000000 6 C 2.440903 2.831213 3.363152 1.338821 2.142177 7 C 2.763307 2.882705 3.853470 2.440907 3.462907 8 H 2.882753 2.560691 3.970339 2.831233 3.845212 9 H 3.853464 3.970299 4.932106 3.363149 4.294507 10 H 3.462903 3.845198 4.294512 2.142175 2.552129 11 C 1.541880 2.182105 2.184622 2.494524 3.359827 12 C 2.576508 2.951249 3.518229 2.878762 3.901809 13 H 2.166712 3.073982 2.425486 2.864462 3.498122 14 H 2.174659 2.435883 2.569049 3.439844 4.276048 15 H 3.328709 3.437776 4.235132 3.861308 4.914341 16 H 3.309900 3.905211 4.130071 3.352501 4.245028 6 7 8 9 10 6 C 0.000000 7 C 1.502811 0.000000 8 H 2.141845 1.110923 0.000000 9 H 2.169691 1.104666 1.770262 0.000000 10 H 1.082623 2.222474 2.872333 2.419799 0.000000 11 C 2.878737 2.576526 2.951357 3.518223 3.901776 12 C 2.494553 1.541882 2.182104 2.184617 3.359869 13 H 3.352344 3.309821 3.905240 4.129945 4.244841 14 H 3.861345 3.328819 3.438025 4.235226 4.914369 15 H 3.439844 2.174653 2.435807 2.569104 4.276084 16 H 2.864591 2.166715 3.073962 2.425420 3.498271 11 12 13 14 15 11 C 0.000000 12 C 1.542009 0.000000 13 H 1.107188 2.172427 0.000000 14 H 1.104667 2.182807 1.767722 0.000000 15 H 2.182805 1.104667 2.886629 2.298529 0.000000 16 H 2.172423 1.107187 2.265593 2.886540 1.767722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537164 4.6108893 2.6477888 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652532119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= -0.000073 0.000000 -0.000201 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115099554841E-02 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=5.15D-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=8.71D-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=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093897 0.001209374 -0.001582768 2 1 -0.000006349 0.000418256 -0.000294023 3 1 -0.000031129 -0.000160936 -0.000395201 4 6 0.000469013 0.000069303 0.000959212 5 1 0.000090975 -0.000069795 0.000268709 6 6 0.000468609 -0.000067134 0.000958480 7 6 -0.000089043 -0.001208982 -0.001582749 8 1 -0.000004553 -0.000417980 -0.000293824 9 1 -0.000031810 0.000160590 -0.000395016 10 1 0.000090660 0.000070032 0.000268487 11 6 -0.000330704 0.000037942 0.000744495 12 6 -0.000330694 -0.000040046 0.000743884 13 1 -0.000185264 -0.000036820 0.000150573 14 1 0.000084881 -0.000031006 0.000149693 15 1 0.000084654 0.000031220 0.000149590 16 1 -0.000185347 0.000035982 0.000150455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582768 RMS 0.000516497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045026511 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 4.94961 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089126 1.390992 0.353919 2 1 0 0.173091 1.318619 1.459398 3 1 0 0.103919 2.470146 0.115978 4 6 0 1.249721 0.671969 -0.272569 5 1 0 2.037049 1.277187 -0.705049 6 6 0 1.252606 -0.666519 -0.272689 7 6 0 0.095134 -1.390658 0.353684 8 1 0 0.178833 -1.318151 1.459174 9 1 0 0.114573 -2.469690 0.115522 10 1 0 2.042536 -1.268258 -0.705279 11 6 0 -1.244116 0.768133 -0.104641 12 6 0 -1.240813 -0.773476 -0.104685 13 1 0 -1.468769 1.127563 -1.127655 14 1 0 -2.061638 1.142830 0.537484 15 1 0 -2.056644 -1.151705 0.537519 16 1 0 -1.464053 -1.133803 -1.127691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111023 0.000000 3 H 1.105173 1.770756 0.000000 4 C 1.502153 2.139392 2.167318 0.000000 5 H 2.220083 2.856726 2.415414 1.083149 0.000000 6 C 2.445338 2.847148 3.362917 1.338492 2.140158 7 C 2.781656 2.927262 3.868124 2.445342 3.465450 8 H 2.927301 2.636776 4.020072 2.847159 3.856502 9 H 3.868119 4.020038 4.939847 3.362915 4.290493 10 H 3.465446 3.856498 4.290496 2.140157 2.545450 11 C 1.541351 2.181222 2.182365 2.501334 3.374265 12 C 2.581467 2.970242 3.518249 2.884486 3.912803 13 H 2.165986 3.070024 2.412986 2.885989 3.534366 14 H 2.172801 2.423807 2.574698 3.441365 4.284994 15 H 3.332168 3.453126 4.238341 3.861876 4.919534 16 H 3.313928 3.922709 4.122341 3.369958 4.271909 6 7 8 9 10 6 C 0.000000 7 C 1.502152 0.000000 8 H 2.139384 1.111023 0.000000 9 H 2.167314 1.105174 1.770755 0.000000 10 H 1.083149 2.220080 2.856700 2.415408 0.000000 11 C 2.884457 2.581479 2.970334 3.518239 3.912766 12 C 2.501360 1.541353 2.181220 2.182362 3.374300 13 H 3.369804 3.313849 3.922728 4.122219 4.271723 14 H 3.861908 3.332267 3.453353 4.238424 4.919557 15 H 3.441363 2.172796 2.423739 2.574752 4.285021 16 H 2.886107 2.165989 3.070004 2.412929 3.534497 11 12 13 14 15 11 C 0.000000 12 C 1.541613 0.000000 13 H 1.107346 2.170801 0.000000 14 H 1.105017 2.181366 1.767601 0.000000 15 H 2.181365 1.105018 2.883308 2.294540 0.000000 16 H 2.170798 1.107345 2.261371 2.883223 1.767600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416876 4.6071149 2.6284053 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491388446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146036394992E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051618 0.000808326 -0.001062381 2 1 -0.000010114 0.000290563 -0.000272789 3 1 -0.000019383 -0.000187047 -0.000253214 4 6 0.000290374 0.000077943 0.000666384 5 1 0.000031819 -0.000056930 0.000197098 6 6 0.000290595 -0.000076746 0.000666231 7 6 -0.000048221 -0.000808183 -0.001062419 8 1 -0.000008870 -0.000290467 -0.000272684 9 1 -0.000020192 0.000186846 -0.000253135 10 1 0.000031603 0.000056980 0.000197041 11 6 -0.000200061 0.000049979 0.000507757 12 6 -0.000199757 -0.000050990 0.000507439 13 1 -0.000118018 -0.000029012 0.000126680 14 1 0.000075043 -0.000024234 0.000090723 15 1 0.000074884 0.000024480 0.000090675 16 1 -0.000118084 0.000028491 0.000126592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062419 RMS 0.000351520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066023065 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.21097 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088148 1.399918 0.340395 2 1 0 0.173607 1.356967 1.447405 3 1 0 0.101016 2.472945 0.074029 4 6 0 1.253570 0.671812 -0.264760 5 1 0 2.051853 1.274006 -0.682410 6 6 0 1.256453 -0.666347 -0.264881 7 6 0 0.094194 -1.399585 0.340160 8 1 0 0.179511 -1.356488 1.447176 9 1 0 0.111681 -2.472493 0.073579 10 1 0 2.057325 -1.265018 -0.682640 11 6 0 -1.246849 0.767941 -0.098511 12 6 0 -1.243545 -0.773297 -0.098558 13 1 0 -1.488046 1.125463 -1.118594 14 1 0 -2.056715 1.140886 0.554804 15 1 0 -2.051729 -1.149748 0.554829 16 1 0 -1.483329 -1.131784 -1.118633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111134 0.000000 3 H 1.105669 1.771112 0.000000 4 C 1.501519 2.137116 2.165002 0.000000 5 H 2.217684 2.840916 2.411518 1.083662 0.000000 6 C 2.449642 2.863263 3.362298 1.338163 2.138215 7 C 2.799510 2.971679 3.881670 2.449647 3.467876 8 H 2.971714 2.713461 4.068937 2.863273 3.867854 9 H 3.881664 4.068906 4.945450 3.362297 4.286262 10 H 3.467873 3.867853 4.286264 2.138214 2.539030 11 C 1.540860 2.180482 2.180263 2.507782 3.387989 12 C 2.586300 2.989371 3.517913 2.889904 3.923261 13 H 2.165262 3.065784 2.400661 2.907109 3.569762 14 H 2.171061 2.412004 2.580955 3.442339 4.292872 15 H 3.335544 3.468780 4.241390 3.861970 4.923894 16 H 3.317804 3.940034 4.114203 3.387134 4.298329 6 7 8 9 10 6 C 0.000000 7 C 1.501519 0.000000 8 H 2.137109 1.111134 0.000000 9 H 2.164999 1.105669 1.771111 0.000000 10 H 1.083663 2.217681 2.840892 2.411513 0.000000 11 C 2.889876 2.586310 2.989457 3.517902 3.923225 12 C 2.507806 1.540862 2.180480 2.180261 3.388020 13 H 3.386987 3.317727 3.940051 4.114084 4.298151 14 H 3.862002 3.335637 3.468993 4.241466 4.923918 15 H 3.442335 2.171057 2.411940 2.581008 4.292894 16 H 2.907220 2.165265 3.065764 2.400610 3.569884 11 12 13 14 15 11 C 0.000000 12 C 1.541241 0.000000 13 H 1.107504 2.169226 0.000000 14 H 1.105347 2.179959 1.767451 0.000000 15 H 2.179959 1.105347 2.880047 2.290640 0.000000 16 H 2.169223 1.107504 2.257252 2.879964 1.767450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296625 4.6038778 2.6098722 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376781450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165850113942E-02 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014805 0.000482699 -0.000597359 2 1 -0.000013346 0.000177276 -0.000253034 3 1 -0.000009489 -0.000206504 -0.000126959 4 6 0.000134913 0.000085917 0.000405867 5 1 -0.000016660 -0.000045973 0.000131004 6 6 0.000135293 -0.000085407 0.000405876 7 6 -0.000012729 -0.000482614 -0.000597407 8 1 -0.000012592 -0.000177263 -0.000252999 9 1 -0.000010377 0.000206416 -0.000126914 10 1 -0.000016845 0.000045867 0.000131012 11 6 -0.000086837 0.000060402 0.000298529 12 6 -0.000086501 -0.000060786 0.000298387 13 1 -0.000058696 -0.000022436 0.000102898 14 1 0.000063776 -0.000018333 0.000039136 15 1 0.000063658 0.000018569 0.000039126 16 1 -0.000058763 0.000022170 0.000102837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597407 RMS 0.000211646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109175767 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 5.47233 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087194 1.408649 0.326818 2 1 0 0.174036 1.395683 1.434590 3 1 0 0.098237 2.474694 0.031872 4 6 0 1.257180 0.671657 -0.256863 5 1 0 2.065938 1.270922 -0.659620 6 6 0 1.260063 -0.666178 -0.256983 7 6 0 0.093277 -1.408318 0.326582 8 1 0 0.180105 -1.395200 1.434354 9 1 0 0.108909 -2.474247 0.031423 10 1 0 2.071397 -1.261878 -0.659848 11 6 0 -1.249368 0.767768 -0.092357 12 6 0 -1.246063 -0.773135 -0.092405 13 1 0 -1.507015 1.123396 -1.109250 14 1 0 -2.051414 1.138981 0.572020 15 1 0 -2.046434 -1.147825 0.572041 16 1 0 -1.502302 -1.129799 -1.109291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111246 0.000000 3 H 1.106150 1.771335 0.000000 4 C 1.500903 2.135048 2.162744 0.000000 5 H 2.215278 2.824991 2.408127 1.084168 0.000000 6 C 2.453845 2.879608 3.361303 1.337838 2.136330 7 C 2.816973 3.016060 3.894183 2.453849 3.470203 8 H 3.016096 2.790889 4.117006 2.879618 3.879342 9 H 3.894177 4.116974 4.948953 3.361302 4.281798 10 H 3.470200 3.879340 4.281800 2.136329 2.532806 11 C 1.540401 2.179891 2.178319 2.513779 3.400912 12 C 2.591043 3.008682 3.517241 2.894944 3.933097 13 H 2.164523 3.061240 2.388514 2.927696 3.604153 14 H 2.169444 2.400530 2.587835 3.442707 4.299643 15 H 3.338872 3.484811 4.244296 3.861537 4.927366 16 H 3.321539 3.957207 4.105648 3.403912 4.324118 6 7 8 9 10 6 C 0.000000 7 C 1.500903 0.000000 8 H 2.135041 1.111247 0.000000 9 H 2.162741 1.106150 1.771335 0.000000 10 H 1.084168 2.215276 2.824967 2.408122 0.000000 11 C 2.894917 2.591052 3.008765 3.517228 3.933063 12 C 2.513801 1.540402 2.179888 2.178317 3.400941 13 H 3.403771 3.321463 3.957223 4.105530 4.323948 14 H 3.861570 3.338962 3.485020 4.244367 4.927392 15 H 3.442701 2.169440 2.400470 2.587888 4.299662 16 H 2.927804 2.164526 3.061218 2.388466 3.604271 11 12 13 14 15 11 C 0.000000 12 C 1.540906 0.000000 13 H 1.107666 2.167694 0.000000 14 H 1.105656 2.178586 1.767281 0.000000 15 H 2.178585 1.105656 2.876831 2.286811 0.000000 16 H 2.167691 1.107665 2.253199 2.876750 1.767280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174335 4.6014126 2.5921960 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309369780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\tutorial\excercise 1\1 PM6 IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175962065376E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.56D-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=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015988 0.000211590 -0.000190331 2 1 -0.000016044 0.000075290 -0.000233927 3 1 -0.000001331 -0.000219792 -0.000015159 4 6 0.000011017 0.000093034 0.000175728 5 1 -0.000055051 -0.000036572 0.000072260 6 6 0.000011425 -0.000093022 0.000175715 7 6 0.000016917 -0.000211495 -0.000190374 8 1 -0.000015729 -0.000075311 -0.000233935 9 1 -0.000002275 0.000219779 -0.000015118 10 1 -0.000055213 0.000036328 0.000072272 11 6 0.000001307 0.000068631 0.000115842 12 6 0.000001618 -0.000068625 0.000115846 13 1 -0.000008337 -0.000016762 0.000080615 14 1 0.000052094 -0.000013313 -0.000005019 15 1 0.000052019 0.000013530 -0.000005011 16 1 -0.000008406 0.000016710 0.000080595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233935 RMS 0.000105590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228005343 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 = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 5.73372 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00131 0.26132 3 -0.00557 0.52262 4 -0.01249 0.78393 5 -0.02127 1.04523 6 -0.03115 1.30652 7 -0.04159 1.56782 8 -0.05223 1.82912 9 -0.06275 2.09043 10 -0.07291 2.35175 11 -0.08245 2.61307 12 -0.09110 2.87439 13 -0.09859 3.13570 14 -0.10461 3.39696 15 -0.10886 3.65793 16 -0.11120 3.91585 17 -0.11225 4.16629 18 -0.11300 4.42695 19 -0.11358 4.68826 20 -0.11401 4.94961 21 -0.11432 5.21097 22 -0.11452 5.47233 23 -0.11462 5.73372 -------------------------------------------------------------------------- Total number of points: 22 Total number of gradient calculations: 23 Total number of Hessian calculations: 23 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087194 1.408649 0.326818 2 1 0 0.174036 1.395683 1.434590 3 1 0 0.098237 2.474694 0.031872 4 6 0 1.257180 0.671657 -0.256863 5 1 0 2.065938 1.270922 -0.659620 6 6 0 1.260063 -0.666178 -0.256983 7 6 0 0.093277 -1.408318 0.326582 8 1 0 0.180105 -1.395200 1.434354 9 1 0 0.108909 -2.474247 0.031423 10 1 0 2.071397 -1.261878 -0.659848 11 6 0 -1.249368 0.767768 -0.092357 12 6 0 -1.246063 -0.773135 -0.092405 13 1 0 -1.507015 1.123396 -1.109250 14 1 0 -2.051414 1.138981 0.572020 15 1 0 -2.046434 -1.147825 0.572041 16 1 0 -1.502302 -1.129799 -1.109291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111246 0.000000 3 H 1.106150 1.771335 0.000000 4 C 1.500903 2.135048 2.162744 0.000000 5 H 2.215278 2.824991 2.408127 1.084168 0.000000 6 C 2.453845 2.879608 3.361303 1.337838 2.136330 7 C 2.816973 3.016060 3.894183 2.453849 3.470203 8 H 3.016096 2.790889 4.117006 2.879618 3.879342 9 H 3.894177 4.116974 4.948953 3.361302 4.281798 10 H 3.470200 3.879340 4.281800 2.136329 2.532806 11 C 1.540401 2.179891 2.178319 2.513779 3.400912 12 C 2.591043 3.008682 3.517241 2.894944 3.933097 13 H 2.164523 3.061240 2.388514 2.927696 3.604153 14 H 2.169444 2.400530 2.587835 3.442707 4.299643 15 H 3.338872 3.484811 4.244296 3.861537 4.927366 16 H 3.321539 3.957207 4.105648 3.403912 4.324118 6 7 8 9 10 6 C 0.000000 7 C 1.500903 0.000000 8 H 2.135041 1.111247 0.000000 9 H 2.162741 1.106150 1.771335 0.000000 10 H 1.084168 2.215276 2.824967 2.408122 0.000000 11 C 2.894917 2.591052 3.008765 3.517228 3.933063 12 C 2.513801 1.540402 2.179888 2.178317 3.400941 13 H 3.403771 3.321463 3.957223 4.105530 4.323948 14 H 3.861570 3.338962 3.485020 4.244367 4.927392 15 H 3.442701 2.169440 2.400470 2.587888 4.299662 16 H 2.927804 2.164526 3.061218 2.388466 3.604271 11 12 13 14 15 11 C 0.000000 12 C 1.540906 0.000000 13 H 1.107666 2.167694 0.000000 14 H 1.105656 2.178586 1.767281 0.000000 15 H 2.178585 1.105656 2.876831 2.286811 0.000000 16 H 2.167691 1.107665 2.253199 2.876750 1.767280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174335 4.6014126 2.5921960 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94665 -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 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859087 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156310 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156308 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254888 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859088 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865392 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243538 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243538 13 H 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871627 0.000000 0.000000 0.000000 14 H 0.000000 0.877755 0.000000 0.000000 15 H 0.000000 0.000000 0.877754 0.000000 16 H 0.000000 0.000000 0.000000 0.871629 Mulliken charges: 1 1 C -0.254887 2 H 0.140913 3 H 0.128597 4 C -0.156310 5 H 0.134608 6 C -0.156308 7 C -0.254888 8 H 0.140912 9 H 0.128597 10 H 0.134608 11 C -0.243538 12 C -0.243538 13 H 0.128373 14 H 0.122245 15 H 0.122246 16 H 0.128371 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 4 C -0.021702 6 C -0.021700 7 C 0.014621 11 C 0.007081 12 C 0.007079 APT charges: 1 1 C -0.254887 2 H 0.140913 3 H 0.128597 4 C -0.156310 5 H 0.134608 6 C -0.156308 7 C -0.254888 8 H 0.140912 9 H 0.128597 10 H 0.134608 11 C -0.243538 12 C -0.243538 13 H 0.128373 14 H 0.122245 15 H 0.122246 16 H 0.128371 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 4 C -0.021702 6 C -0.021700 7 C 0.014621 11 C 0.007081 12 C 0.007079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4525 Y= -0.0010 Z= 0.2494 Tot= 0.5167 N-N= 1.465309369780D+02 E-N=-2.511309647582D+02 KE=-2.116453192173D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.189 -0.034 41.015 -2.546 -0.004 21.043 This type of calculation cannot be archived. IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:20:58 2018.