Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043902/Gau-22509.inp" -scrdir="/home/scan-user-1/run/10043902/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22510. 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: ES64L-G09RevD.01 24-Apr-2013 19-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1250268.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=25,calcall) pm6 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=25,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=25,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=25,44=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 -0.6192 -0.72755 0. C -1.49981 -1.43219 0.79478 C -3.33585 -0.71261 0.03118 C -3.33569 0.66914 0.03103 C -1.49947 1.38832 0.7949 C -0.61906 0.68354 0. H -0.03302 -1.2449 -0.75904 H -1.61353 -2.5026 0.68592 H -3.17233 -1.26501 -0.88628 H -3.17185 1.22125 -0.88654 H -1.61303 2.45873 0.68605 H -0.03284 1.2008 -0.75906 H -1.81496 1.01828 1.76543 H -3.8632 1.22541 0.79571 H -3.86345 -1.26853 0.79606 H -1.81524 -1.06221 1.76539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 25 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 -0.619195 -0.727554 0.000000 2 6 0 -1.499807 -1.432193 0.794782 3 6 0 -3.335845 -0.712607 0.031182 4 6 0 -3.335686 0.669145 0.031034 5 6 0 -1.499472 1.388317 0.794903 6 6 0 -0.619055 0.683539 0.000001 7 1 0 -0.033020 -1.244900 -0.759040 8 1 0 -1.613531 -2.502596 0.685922 9 1 0 -3.172326 -1.265008 -0.886275 10 1 0 -3.171853 1.221248 -0.886537 11 1 0 -1.613034 2.458733 0.686049 12 1 0 -0.032841 1.200801 -0.759060 13 1 0 -1.814955 1.018276 1.765434 14 1 0 -3.863200 1.225413 0.795710 15 1 0 -3.863445 -1.268533 0.796060 16 1 0 -1.815242 -1.062209 1.765389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379736 0.000000 3 C 2.716870 2.114693 0.000000 4 C 3.054677 2.892989 1.381752 0.000000 5 C 2.425627 2.820510 2.892995 2.114802 0.000000 6 C 1.411093 2.425639 3.054692 2.716846 1.379752 7 H 1.089674 2.144972 3.437505 3.898126 3.391025 8 H 2.147083 1.081918 2.568873 3.668056 3.894110 9 H 2.755507 2.377230 1.083334 2.146879 3.558783 10 H 3.331642 3.558556 2.146834 1.083326 2.377396 11 H 3.407463 3.894091 3.668014 2.568891 1.081913 12 H 2.153726 3.391028 3.898134 3.437396 2.144987 13 H 2.755816 2.654483 2.883868 2.332951 1.085537 14 H 3.869212 3.556473 2.149076 1.082790 2.369335 15 H 3.384011 2.369298 1.082799 2.149044 3.556293 16 H 2.158500 1.085571 2.332794 2.883977 2.654549 6 7 8 9 10 6 C 0.000000 7 H 2.153708 0.000000 8 H 3.407481 2.483491 0.000000 9 H 3.331893 3.141948 2.536389 0.000000 10 H 2.755333 3.993797 4.332206 2.486256 0.000000 11 H 2.147084 4.278040 4.961329 4.332417 2.536595 12 H 1.089670 2.445701 4.278049 3.994091 3.141666 13 H 2.158467 3.830173 3.688151 3.753319 2.985853 14 H 3.383971 4.815597 4.355584 3.083598 1.818772 15 H 3.869155 4.134132 2.568493 1.818766 3.083576 16 H 2.755920 3.095551 1.811257 2.985653 3.753303 11 12 13 14 15 11 H 0.000000 12 H 2.483494 0.000000 13 H 1.811287 3.095532 0.000000 14 H 2.568336 4.133953 2.275649 0.000000 15 H 4.355337 4.815551 3.219549 2.493946 0.000000 16 H 3.688210 3.830275 2.080485 3.219879 2.275369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991496 3.8662617 2.4556958 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0474580086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860185995 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-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 -- -1.05767 -0.95267 -0.92623 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153914 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280333 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268434 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153907 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856142 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856147 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865339 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862496 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850794 0.000000 0.000000 0.000000 14 H 0.000000 0.862547 0.000000 0.000000 15 H 0.000000 0.000000 0.862555 0.000000 16 H 0.000000 0.000000 0.000000 0.850791 Mulliken charges: 1 1 C -0.153914 2 C -0.268439 3 C -0.280325 4 C -0.280333 5 C -0.268434 6 C -0.153907 7 H 0.137503 8 H 0.134660 9 H 0.143858 10 H 0.143853 11 H 0.134661 12 H 0.137504 13 H 0.149206 14 H 0.137453 15 H 0.137445 16 H 0.149209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016411 2 C 0.015430 3 C 0.000978 4 C 0.000974 5 C 0.015433 6 C -0.016403 APT charges: 1 1 C -0.153914 2 C -0.268439 3 C -0.280325 4 C -0.280333 5 C -0.268434 6 C -0.153907 7 H 0.137503 8 H 0.134660 9 H 0.143858 10 H 0.143853 11 H 0.134661 12 H 0.137504 13 H 0.149206 14 H 0.137453 15 H 0.137445 16 H 0.149209 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016411 2 C 0.015430 3 C 0.000978 4 C 0.000974 5 C 0.015433 6 C -0.016403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= 0.0000 Z= 0.1478 Tot= 0.5516 N-N= 1.440474580086D+02 E-N=-2.461447781143D+02 KE=-2.102711789133D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.474 0.000 60.149 -7.644 0.001 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027423 -0.000003552 -0.000020874 2 6 -0.000011587 -0.000011185 0.000027209 3 6 -0.000011866 -0.000004141 -0.000000510 4 6 0.000000837 -0.000003860 -0.000002730 5 6 -0.000002849 0.000004499 -0.000010744 6 6 0.000016512 0.000011760 0.000000236 7 1 -0.000002879 0.000000217 -0.000003620 8 1 -0.000004560 -0.000003240 0.000000630 9 1 0.000001462 0.000001405 0.000000775 10 1 -0.000000373 0.000005812 -0.000000447 11 1 -0.000003437 0.000004569 0.000006031 12 1 -0.000001274 -0.000001363 -0.000002836 13 1 -0.000009820 0.000002171 0.000008099 14 1 0.000003400 -0.000000216 0.000003087 15 1 0.000001257 -0.000000931 0.000000599 16 1 -0.000002246 -0.000001945 -0.000004906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027423 RMS 0.000008332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235155 -0.699820 -0.283102 2 6 0 0.335627 -1.405438 0.509400 3 6 0 -1.466953 -0.698021 -0.243180 4 6 0 -1.466794 0.698334 -0.243327 5 6 0 0.335963 1.405348 0.509520 6 6 0 1.235294 0.699586 -0.283102 7 1 0 1.824937 -1.225662 -1.033210 8 1 0 0.233988 -2.477516 0.401616 9 1 0 -1.329646 -1.240453 -1.171384 10 1 0 -1.329163 1.240477 -1.171641 11 1 0 0.234487 2.477437 0.401744 12 1 0 1.825120 1.225341 -1.033230 13 1 0 0.051082 1.044061 1.493570 14 1 0 -2.020728 1.244631 0.510497 15 1 0 -2.020965 -1.243972 0.510849 16 1 0 0.050799 -1.044218 1.493528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391081 0.000000 3 C 2.702403 2.077525 0.000000 4 C 3.042523 2.870745 1.396355 0.000000 5 C 2.422505 2.810785 2.870753 2.077638 0.000000 6 C 1.399406 2.422516 3.042538 2.702381 1.391096 7 H 1.089502 2.151746 3.426236 3.893735 3.394006 8 H 2.152063 1.082266 2.544714 3.659869 3.885701 9 H 2.767586 2.371791 1.083812 2.153833 3.549641 10 H 3.336163 3.549408 2.153788 1.083803 2.371947 11 H 3.400782 3.885684 3.659830 2.544736 1.082261 12 H 2.148720 3.394009 3.893744 3.426132 2.151760 13 H 2.756758 2.655108 2.890602 2.332442 1.086295 14 H 3.874462 3.546163 2.156059 1.083297 2.362164 15 H 3.395405 2.362118 1.083306 2.156024 3.545984 16 H 2.162805 1.086331 2.332290 2.890716 2.655176 6 7 8 9 10 6 C 0.000000 7 H 2.148702 0.000000 8 H 3.400798 2.481327 0.000000 9 H 3.336422 3.157642 2.539607 0.000000 10 H 2.767401 4.006164 4.329210 2.480930 0.000000 11 H 2.152065 4.278033 4.954953 4.329428 2.539806 12 H 1.089498 2.451003 4.278041 4.006467 3.157354 13 H 2.162772 3.831817 3.691521 3.771922 3.007824 14 H 3.395372 4.824366 4.353157 3.079279 1.818755 15 H 3.874403 4.144324 2.572621 1.818747 3.079261 16 H 2.756863 3.092716 1.811125 3.007639 3.771903 11 12 13 14 15 11 H 0.000000 12 H 2.481331 0.000000 13 H 1.811156 3.092699 0.000000 14 H 2.572476 4.144153 2.301967 0.000000 15 H 4.352913 4.824319 3.239478 2.488602 0.000000 16 H 3.691583 3.831921 2.088279 3.239814 2.301687 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149547 3.9047251 2.4737153 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1649440554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 3.500869 0.041367 -0.530248 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111551494254 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.26D-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 0.002163807 0.005691336 -0.002630843 2 6 -0.015825963 0.003660673 -0.003188166 3 6 0.013988004 -0.008164641 0.005658252 4 6 0.014001041 0.008152491 0.005657135 5 6 -0.015816853 -0.003662618 -0.003226975 6 6 0.002152261 -0.005683659 -0.002610405 7 1 0.000438854 -0.000181112 0.000564558 8 1 -0.000261515 0.000201216 -0.000172844 9 1 -0.000856735 0.000322528 -0.000222287 10 1 -0.000857849 -0.000314885 -0.000223332 11 1 -0.000260223 -0.000199693 -0.000167400 12 1 0.000440708 0.000179806 0.000565363 13 1 0.001139407 0.000425683 0.000485935 14 1 -0.000795268 -0.000324005 -0.000479904 15 1 -0.000796878 0.000322673 -0.000482152 16 1 0.001147202 -0.000425794 0.000473068 ------------------------------------------------------------------- Cartesian Forces: Max 0.015825963 RMS 0.005068535 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 = 0.000020163 at pt 45 Maximum DWI gradient std dev = 0.028302908 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237451 -0.693657 -0.285915 2 6 0 0.318336 -1.401425 0.505617 3 6 0 -1.451533 -0.706694 -0.236913 4 6 0 -1.451361 0.706999 -0.237057 5 6 0 0.318668 1.401338 0.505716 6 6 0 1.237588 0.693423 -0.285900 7 1 0 1.831296 -1.228451 -1.025912 8 1 0 0.231045 -2.475273 0.399466 9 1 0 -1.341051 -1.237127 -1.175840 10 1 0 -1.340581 1.237203 -1.176077 11 1 0 0.231567 2.475206 0.399635 12 1 0 1.831502 1.228122 -1.025911 13 1 0 0.065786 1.049153 1.502161 14 1 0 -2.032573 1.241290 0.505127 15 1 0 -2.032834 -1.240651 0.505451 16 1 0 0.065555 -1.049287 1.502110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404360 0.000000 3 C 2.689462 2.041186 0.000000 4 C 3.032150 2.851113 1.413693 0.000000 5 C 2.420712 2.802762 2.851124 2.041279 0.000000 6 C 1.387081 2.420725 3.032178 2.689427 1.404355 7 H 1.089152 2.159756 3.416390 3.891541 3.398488 8 H 2.157951 1.082608 2.522682 3.655477 3.879057 9 H 2.781366 2.368092 1.084044 2.161738 3.541722 10 H 3.341685 3.541534 2.161730 1.084042 2.368222 11 H 3.394624 3.879049 3.655476 2.522732 1.082604 12 H 2.143298 3.398494 3.891574 3.416291 2.159757 13 H 2.758151 2.657482 2.899937 2.333171 1.086686 14 H 3.881086 3.537050 2.163995 1.083565 2.356682 15 H 3.408845 2.356661 1.083570 2.163971 3.536900 16 H 2.167220 1.086690 2.333051 2.900048 2.657523 6 7 8 9 10 6 C 0.000000 7 H 2.143294 0.000000 8 H 3.394627 2.479328 0.000000 9 H 3.341915 3.175899 2.546778 0.000000 10 H 2.781199 4.020299 4.328375 2.474331 0.000000 11 H 2.157958 4.278830 4.950479 4.328587 2.546992 12 H 1.089152 2.456573 4.278820 4.020575 3.175649 13 H 2.167216 3.833491 3.696597 3.791828 3.030873 14 H 3.408788 4.834582 4.352928 3.073501 1.818053 15 H 3.881049 4.156527 2.580828 1.818053 3.073518 16 H 2.758202 3.088824 1.810151 3.030716 3.791825 11 12 13 14 15 11 H 0.000000 12 H 2.479352 0.000000 13 H 1.810159 3.088839 0.000000 14 H 2.580699 4.156360 2.331117 0.000000 15 H 4.352735 4.834563 3.262030 2.481941 0.000000 16 H 3.696628 3.833543 2.098440 3.262340 2.330919 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259088 3.9384455 2.4887396 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2408968190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000207 0.000001 0.000166 Rot= 1.000000 -0.000001 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107295630879 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004040454 0.010446824 -0.005169543 2 6 -0.032905656 0.007859849 -0.007420556 3 6 0.029481900 -0.016267513 0.012079991 4 6 0.029489821 0.016258164 0.012084790 5 6 -0.032909935 -0.007850170 -0.007431687 6 6 0.004040809 -0.010448346 -0.005163780 7 1 0.001041257 -0.000453061 0.001252194 8 1 -0.000492616 0.000407053 -0.000359889 9 1 -0.001761017 0.000637702 -0.000542271 10 1 -0.001760525 -0.000635534 -0.000541003 11 1 -0.000491483 -0.000406484 -0.000359125 12 1 0.001042705 0.000452588 0.001253389 13 1 0.002349946 0.000870244 0.001117771 14 1 -0.001759074 -0.000646374 -0.000958650 15 1 -0.001759034 0.000645443 -0.000959827 16 1 0.002352447 -0.000870385 0.001118196 ------------------------------------------------------------------- Cartesian Forces: Max 0.032909935 RMS 0.010509892 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 = 0.000013469 at pt 17 Maximum DWI gradient std dev = 0.010505142 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52256 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239554 -0.688302 -0.288643 2 6 0 0.300959 -1.397327 0.501591 3 6 0 -1.435934 -0.715218 -0.230483 4 6 0 -1.435758 0.715519 -0.230625 5 6 0 0.301288 1.397245 0.501684 6 6 0 1.239692 0.688067 -0.288626 7 1 0 1.838226 -1.231517 -1.017893 8 1 0 0.228004 -2.472929 0.397234 9 1 0 -1.351930 -1.233273 -1.179648 10 1 0 -1.351457 1.233360 -1.179877 11 1 0 0.228532 2.472864 0.397406 12 1 0 1.838441 1.231185 -1.017886 13 1 0 0.080271 1.054470 1.509688 14 1 0 -2.043968 1.237410 0.499479 15 1 0 -2.044228 -1.236775 0.499798 16 1 0 0.080052 -1.054606 1.509641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417091 0.000000 3 C 2.676256 2.004496 0.000000 4 C 3.021817 2.831333 1.430736 0.000000 5 C 2.419601 2.794572 2.831344 2.004585 0.000000 6 C 1.376369 2.419614 3.021848 2.676220 1.417083 7 H 1.088713 2.167837 3.406862 3.889694 3.403188 8 H 2.162996 1.083112 2.500453 3.650823 3.872277 9 H 2.794043 2.363370 1.084598 2.169208 3.532653 10 H 3.346703 3.532468 2.169204 1.084595 2.363488 11 H 3.389071 3.872270 3.650830 2.500509 1.083108 12 H 2.138900 3.403195 3.889733 3.406768 2.167835 13 H 2.759562 2.660126 2.908413 2.332792 1.087389 14 H 3.887290 3.527113 2.171475 1.084132 2.350698 15 H 3.421357 2.350677 1.084137 2.171452 3.526969 16 H 2.170817 1.087392 2.332687 2.908530 2.660168 6 7 8 9 10 6 C 0.000000 7 H 2.138897 0.000000 8 H 3.389072 2.477197 0.000000 9 H 3.346935 3.194255 2.553330 0.000000 10 H 2.793873 4.034345 4.326495 2.466634 0.000000 11 H 2.163003 4.279793 4.945793 4.326709 2.553538 12 H 1.088714 2.462703 4.279782 4.034624 3.194009 13 H 2.170815 3.834685 3.701610 3.810183 3.052148 14 H 3.421302 4.844529 4.351888 3.066376 1.816543 15 H 3.887256 4.168557 2.588751 1.816543 3.066401 16 H 2.759608 3.083975 1.808584 3.052010 3.810186 11 12 13 14 15 11 H 0.000000 12 H 2.477221 0.000000 13 H 1.808589 3.083994 0.000000 14 H 2.588633 4.168397 2.359318 0.000000 15 H 4.351706 4.844513 3.283774 2.474185 0.000000 16 H 3.701642 3.834731 2.109076 3.284087 2.359138 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371514 3.9732885 2.5036313 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3272767821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100375165270 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004980832 0.012406396 -0.006884183 2 6 -0.046270399 0.011429390 -0.011343833 3 6 0.041951418 -0.021947339 0.017446459 4 6 0.041958887 0.021935773 0.017453317 5 6 -0.046275671 -0.011416081 -0.011354093 6 6 0.004982065 -0.012408681 -0.006880168 7 1 0.001585374 -0.000715171 0.001896071 8 1 -0.000733800 0.000572864 -0.000532229 9 1 -0.002317448 0.000965217 -0.000665917 10 1 -0.002316364 -0.000963135 -0.000664617 11 1 -0.000732858 -0.000572222 -0.000531990 12 1 0.001586906 0.000714605 0.001897139 13 1 0.003169641 0.001234278 0.001418646 14 1 -0.002370537 -0.000978418 -0.001336642 15 1 -0.002369827 0.000977425 -0.001337351 16 1 0.003171782 -0.001234900 0.001419390 ------------------------------------------------------------------- Cartesian Forces: Max 0.046275671 RMS 0.014732658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006502107 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78384 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241301 -0.683955 -0.291169 2 6 0 0.283489 -1.392952 0.497112 3 6 0 -1.419981 -0.723290 -0.223802 4 6 0 -1.419803 0.723587 -0.223942 5 6 0 0.283816 1.392875 0.497202 6 6 0 1.241439 0.683719 -0.291151 7 1 0 1.845610 -1.234916 -1.009115 8 1 0 0.224480 -2.470364 0.394731 9 1 0 -1.361854 -1.228895 -1.182599 10 1 0 -1.361376 1.228991 -1.182823 11 1 0 0.225011 2.470302 0.394903 12 1 0 1.845831 1.234582 -1.009104 13 1 0 0.094022 1.059889 1.515952 14 1 0 -2.054408 1.232993 0.493753 15 1 0 -2.054663 -1.232363 0.494070 16 1 0 0.093811 -1.060028 1.515908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428799 0.000000 3 C 2.662425 1.967225 0.000000 4 C 3.011173 2.810846 1.446877 0.000000 5 C 2.418993 2.785827 2.810859 1.967311 0.000000 6 C 1.367674 2.419006 3.011207 2.662388 1.428791 7 H 1.088207 2.175757 3.397435 3.887821 3.407855 8 H 2.166943 1.083872 2.477721 3.645235 3.865053 9 H 2.805000 2.357010 1.085498 2.175906 3.521880 10 H 3.350870 3.521696 2.175904 1.085496 2.357116 11 H 3.384209 3.865048 3.645247 2.477780 1.083869 12 H 2.135806 3.407863 3.887864 3.397345 2.175753 13 H 2.760964 2.662773 2.915249 2.330664 1.088464 14 H 3.892620 3.515873 2.178171 1.085037 2.343686 15 H 3.432307 2.343662 1.085042 2.178148 3.515732 16 H 2.173405 1.088468 2.330569 2.915371 2.662818 6 7 8 9 10 6 C 0.000000 7 H 2.135803 0.000000 8 H 3.384210 2.474910 0.000000 9 H 3.351105 3.212158 2.558451 0.000000 10 H 2.804825 4.047934 4.323059 2.457886 0.000000 11 H 2.166950 4.280917 4.940665 4.323275 2.558651 12 H 1.088208 2.469497 4.280905 4.048217 3.211913 13 H 2.173405 3.835382 3.706324 3.826262 3.070857 14 H 3.432256 4.853795 4.349481 3.057888 1.814172 15 H 3.892586 4.179917 2.595575 1.814171 3.057921 16 H 2.761008 3.078170 1.806422 3.070736 3.826268 11 12 13 14 15 11 H 0.000000 12 H 2.474934 0.000000 13 H 1.806426 3.078191 0.000000 14 H 2.595468 4.179766 2.385499 0.000000 15 H 4.349307 4.853782 3.303862 2.465356 0.000000 16 H 3.706358 3.835426 2.119917 3.304178 2.385329 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498222 4.0105571 2.5189892 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4349217585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916005763279E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.08D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004805720 0.011841566 -0.007528651 2 6 -0.054806866 0.014250107 -0.014761690 3 6 0.050503911 -0.024477723 0.021332814 4 6 0.050511384 0.024464745 0.021341191 5 6 -0.054812937 -0.014234977 -0.014772329 6 6 0.004807550 -0.011843885 -0.007525308 7 1 0.001975635 -0.000927446 0.002426849 8 1 -0.001004748 0.000721168 -0.000701225 9 1 -0.002451750 0.001253634 -0.000577780 10 1 -0.002450459 -0.001251488 -0.000576489 11 1 -0.001004012 -0.000720526 -0.000701236 12 1 0.001977195 0.000926751 0.002427802 13 1 0.003501527 0.001456662 0.001367659 14 1 -0.002528379 -0.001271247 -0.001559709 15 1 -0.002527224 0.001270159 -0.001560190 16 1 0.003503454 -0.001457500 0.001368291 ------------------------------------------------------------------- Cartesian Forces: Max 0.054812937 RMS 0.017437350 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 = 0.000018825 at pt 45 Maximum DWI gradient std dev = 0.004530280 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04511 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242659 -0.680535 -0.293472 2 6 0 0.265977 -1.388292 0.492158 3 6 0 -1.403695 -0.730836 -0.216874 4 6 0 -1.403514 0.731128 -0.217011 5 6 0 0.266302 1.388220 0.492245 6 6 0 1.242798 0.680299 -0.293453 7 1 0 1.853314 -1.238614 -0.999591 8 1 0 0.220324 -2.467559 0.391890 9 1 0 -1.370546 -1.224041 -1.184600 10 1 0 -1.370062 1.224145 -1.184820 11 1 0 0.220857 2.467500 0.392062 12 1 0 1.853540 1.238277 -0.999577 13 1 0 0.106731 1.065295 1.520836 14 1 0 -2.063576 1.228091 0.488099 15 1 0 -2.063827 -1.227465 0.488415 16 1 0 0.106527 -1.065437 1.520794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439459 0.000000 3 C 2.647941 1.929451 0.000000 4 C 3.000146 2.789636 1.461964 0.000000 5 C 2.418754 2.776513 2.789649 1.929534 0.000000 6 C 1.360834 2.418767 3.000182 2.647904 1.439450 7 H 1.087638 2.183428 3.388007 3.885775 3.412395 8 H 2.169873 1.084875 2.454433 3.638573 3.857359 9 H 2.813956 2.348766 1.086666 2.181743 3.509272 10 H 3.353896 3.509089 2.181742 1.086663 2.348862 11 H 3.379964 3.857355 3.638588 2.454493 1.084871 12 H 2.133917 3.412403 3.885822 3.387922 2.183423 13 H 2.762240 2.665263 2.920121 2.326504 1.089836 14 H 3.896781 3.503184 2.183993 1.086202 2.335379 15 H 3.441414 2.335352 1.086208 2.183970 3.503045 16 H 2.174973 1.089840 2.326418 2.920246 2.665310 6 7 8 9 10 6 C 0.000000 7 H 2.133914 0.000000 8 H 3.379964 2.472485 0.000000 9 H 3.354135 3.229197 2.561742 0.000000 10 H 2.813777 4.060745 4.317872 2.448186 0.000000 11 H 2.169880 4.282160 4.935059 4.318090 2.561935 12 H 1.087638 2.476892 4.282149 4.061031 3.228952 13 H 2.174974 3.835505 3.710590 3.839634 3.086539 14 H 3.441368 4.862087 4.345491 3.048142 1.810976 15 H 3.896748 4.190260 2.600865 1.810975 3.048182 16 H 2.762281 3.071416 1.803696 3.086431 3.839641 11 12 13 14 15 11 H 0.000000 12 H 2.472509 0.000000 13 H 1.803700 3.071440 0.000000 14 H 2.600768 4.190118 2.409000 0.000000 15 H 4.345322 4.862074 3.321741 2.455556 0.000000 16 H 3.710626 3.835547 2.130732 3.322060 2.408837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4642827 4.0505581 2.5349700 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5675309345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817229800174E-01 A.U. after 12 cycles NFock= 11 Conv=0.16D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003918489 0.010025736 -0.007432722 2 6 -0.059517469 0.016343934 -0.017603539 3 6 0.055832631 -0.024727430 0.023954910 4 6 0.055840207 0.024713898 0.023964586 5 6 -0.059524636 -0.016328136 -0.017614616 6 6 0.003920988 -0.010027906 -0.007429783 7 1 0.002219795 -0.001085424 0.002843938 8 1 -0.001284880 0.000845510 -0.000863359 9 1 -0.002277838 0.001478824 -0.000366171 10 1 -0.002276559 -0.001476667 -0.000364912 11 1 -0.001284351 -0.000844880 -0.000863546 12 1 0.002221353 0.001084628 0.002844799 13 1 0.003462632 0.001555625 0.001104018 14 1 -0.002358035 -0.001499015 -0.001638882 15 1 -0.002356643 0.001497800 -0.001639231 16 1 0.003464316 -0.001556497 0.001104510 ------------------------------------------------------------------- Cartesian Forces: Max 0.059524636 RMS 0.018978771 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 = 0.003304011 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30637 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243628 -0.677906 -0.295553 2 6 0 0.248478 -1.383376 0.486739 3 6 0 -1.387125 -0.737823 -0.209715 4 6 0 -1.386942 0.738112 -0.209849 5 6 0 0.248801 1.383309 0.486822 6 6 0 1.243767 0.677669 -0.295533 7 1 0 1.861232 -1.242570 -0.989324 8 1 0 0.215453 -2.464522 0.388665 9 1 0 -1.377817 -1.218775 -1.185636 10 1 0 -1.377330 1.218886 -1.185851 11 1 0 0.215987 2.464465 0.388836 12 1 0 1.861463 1.242231 -0.989307 13 1 0 0.118182 1.070599 1.524315 14 1 0 -2.071277 1.222777 0.482663 15 1 0 -2.071522 -1.222155 0.482978 16 1 0 0.117984 -1.070744 1.524275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449134 0.000000 3 C 2.632835 1.891292 0.000000 4 C 2.988704 2.767769 1.475935 0.000000 5 C 2.418759 2.766685 2.767782 1.891371 0.000000 6 C 1.355575 2.418772 2.988742 2.632798 1.449125 7 H 1.087014 2.190790 3.378518 3.883467 3.416750 8 H 2.171933 1.086088 2.430598 3.630806 3.849227 9 H 2.820773 2.338540 1.088037 2.186699 3.494831 10 H 3.355573 3.494650 2.186698 1.088033 2.338626 11 H 3.376230 3.849224 3.630824 2.430659 1.086083 12 H 2.133059 3.416759 3.883517 3.378436 2.190785 13 H 2.763297 2.667496 2.922875 2.320188 1.091439 14 H 3.899590 3.489028 2.188928 1.087560 2.325628 15 H 3.448555 2.325598 1.087566 2.188905 3.488890 16 H 2.175584 1.091444 2.320110 2.923003 2.667545 6 7 8 9 10 6 C 0.000000 7 H 2.133057 0.000000 8 H 3.376229 2.469941 0.000000 9 H 3.355815 3.245080 2.562971 0.000000 10 H 2.820591 4.072551 4.310865 2.437661 0.000000 11 H 2.171941 4.283487 4.928987 4.311083 2.563156 12 H 1.087015 2.484801 4.283477 4.072841 3.244835 13 H 2.175587 3.835017 3.714329 3.850076 3.098959 14 H 3.448513 4.869220 4.339832 3.037316 1.807075 15 H 3.899558 4.199362 2.604348 1.807072 3.037363 16 H 2.763337 3.063758 1.800480 3.098863 3.850085 11 12 13 14 15 11 H 0.000000 12 H 2.469964 0.000000 13 H 1.800484 3.063785 0.000000 14 H 2.604260 4.199228 2.429388 0.000000 15 H 4.339669 4.869208 3.337051 2.444932 0.000000 16 H 3.714368 3.835057 2.141342 3.337372 2.429231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807129 4.0933892 2.5516395 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7268277518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712785459130E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002713655 0.007925428 -0.006937347 2 6 -0.061469975 0.017725009 -0.019816338 3 6 0.058682231 -0.023620329 0.025566670 4 6 0.058690017 0.023606905 0.025577421 5 6 -0.061478426 -0.017709365 -0.019827805 6 6 0.002716733 -0.007927371 -0.006934671 7 1 0.002348023 -0.001192748 0.003164464 8 1 -0.001548484 0.000937354 -0.001012289 9 1 -0.001921023 0.001637492 -0.000108894 10 1 -0.001919878 -0.001635382 -0.000107678 11 1 -0.001548155 -0.000936752 -0.001012614 12 1 0.002349560 0.001191885 0.003165254 13 1 0.003187512 0.001565927 0.000746471 14 1 -0.001996102 -0.001656213 -0.001604600 15 1 -0.001994632 0.001654880 -0.001604889 16 1 0.003188942 -0.001566720 0.000746844 ------------------------------------------------------------------- Cartesian Forces: Max 0.061478426 RMS 0.019695493 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 = 0.002475799 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56764 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244219 -0.675912 -0.297423 2 6 0 0.231039 -1.378250 0.480880 3 6 0 -1.370330 -0.744254 -0.202348 4 6 0 -1.370145 0.744539 -0.202478 5 6 0 0.231360 1.378187 0.480960 6 6 0 1.244359 0.675674 -0.297402 7 1 0 1.869289 -1.246744 -0.978301 8 1 0 0.209838 -2.461284 0.385023 9 1 0 -1.383584 -1.213160 -1.185757 10 1 0 -1.383093 1.213278 -1.185968 11 1 0 0.210374 2.461229 0.385193 12 1 0 1.869525 1.246402 -0.978281 13 1 0 0.128259 1.075749 1.526445 14 1 0 -2.077426 1.217128 0.477570 15 1 0 -2.077666 -1.216510 0.477883 16 1 0 0.128065 -1.075897 1.526406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457933 0.000000 3 C 2.617170 1.852872 0.000000 4 C 2.976842 2.745360 1.488792 0.000000 5 C 2.418902 2.756437 2.745373 1.852948 0.000000 6 C 1.351586 2.418914 2.976883 2.617133 1.457923 7 H 1.086350 2.197809 3.368936 3.880855 3.420894 8 H 2.173300 1.087474 2.406269 3.621989 3.840730 9 H 2.825442 2.326358 1.089561 2.190799 3.478659 10 H 3.355788 3.478480 2.190799 1.089557 2.326435 11 H 3.372899 3.840727 3.622008 2.406329 1.087470 12 H 2.133041 3.420904 3.880908 3.368857 2.197803 13 H 2.764087 2.669435 2.923508 2.311728 1.093223 14 H 3.900966 3.473473 2.193010 1.089061 2.314399 15 H 3.453733 2.314366 1.089066 2.192987 3.473336 16 H 2.175348 1.093227 2.311658 2.923638 2.669486 6 7 8 9 10 6 C 0.000000 7 H 2.133039 0.000000 8 H 3.372899 2.467293 0.000000 9 H 3.356033 3.259654 2.562061 0.000000 10 H 2.825256 4.083236 4.302075 2.426438 0.000000 11 H 2.173308 4.284878 4.922513 4.302292 2.562238 12 H 1.086351 2.493146 4.284868 4.083529 3.259410 13 H 2.175352 3.833916 3.717540 3.857565 3.108099 14 H 3.453695 4.875119 4.332535 3.025619 1.802629 15 H 3.900934 4.207118 2.605909 1.802626 3.025674 16 H 2.764125 3.055259 1.796869 3.108014 3.857575 11 12 13 14 15 11 H 0.000000 12 H 2.467316 0.000000 13 H 1.796873 3.055287 0.000000 14 H 2.605829 4.206992 2.446461 0.000000 15 H 4.332376 4.875107 3.349633 2.433638 0.000000 16 H 3.717580 3.833955 2.151646 3.349956 2.446308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991503 4.1390064 2.5689977 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9129817203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606469157473E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001436993 0.006011637 -0.006255414 2 6 -0.061355651 0.018410225 -0.021367750 3 6 0.059543989 -0.021750191 0.026333424 4 6 0.059552105 0.021737412 0.026345016 5 6 -0.061365467 -0.018395363 -0.021379518 6 6 0.001440493 -0.006013326 -0.006252938 7 1 0.002387601 -0.001254713 0.003403400 8 1 -0.001774556 0.000991558 -0.001143452 9 1 -0.001477068 0.001734806 0.000143387 10 1 -0.001476121 -0.001732792 0.000144565 11 1 -0.001774423 -0.000990987 -0.001143895 12 1 0.002389095 0.001253811 0.003404139 13 1 0.002779186 0.001518579 0.000371555 14 1 -0.001543990 -0.001746168 -0.001487040 15 1 -0.001542558 0.001744744 -0.001487311 16 1 0.002780372 -0.001519233 0.000371835 ------------------------------------------------------------------- Cartesian Forces: Max 0.061365467 RMS 0.019788241 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= -0.0038883318 Current lowest Hessian eigenvalue = 0.0003116500 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 = 0.001967195 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82891 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244455 -0.674405 -0.299103 2 6 0 0.213703 -1.372971 0.474615 3 6 0 -1.353366 -0.750147 -0.194795 4 6 0 -1.353178 0.750429 -0.194922 5 6 0 0.214020 1.372912 0.474691 6 6 0 1.244597 0.674167 -0.299081 7 1 0 1.877445 -1.251106 -0.966482 8 1 0 0.203484 -2.457890 0.380932 9 1 0 -1.387844 -1.207241 -1.185050 10 1 0 -1.387350 1.207365 -1.185257 11 1 0 0.204020 2.457837 0.381100 12 1 0 1.877687 1.250760 -0.966459 13 1 0 0.136928 1.080736 1.527327 14 1 0 -2.082029 1.211210 0.472915 15 1 0 -2.082265 -1.210597 0.473227 16 1 0 0.136738 -1.080885 1.527289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465975 0.000000 3 C 2.601018 1.814311 0.000000 4 C 2.964575 2.722540 1.500576 0.000000 5 C 2.419103 2.745883 2.722552 1.814381 0.000000 6 C 1.348571 2.419116 2.964618 2.600981 1.465966 7 H 1.085659 2.204461 3.359256 3.877934 3.424825 8 H 2.174141 1.089004 2.381519 3.612218 3.831964 9 H 2.828041 2.312337 1.091205 2.194088 3.460910 10 H 3.354508 3.460733 2.194088 1.091202 2.312406 11 H 3.369884 3.831961 3.612238 2.381577 1.089000 12 H 2.133683 3.424836 3.877989 3.359180 2.204455 13 H 2.764594 2.671100 2.922124 2.301230 1.095149 14 H 3.900904 3.456643 2.196294 1.090665 2.301737 15 H 3.457031 2.301703 1.090670 2.196272 3.456508 16 H 2.174390 1.095153 2.301167 2.922255 2.671152 6 7 8 9 10 6 C 0.000000 7 H 2.133681 0.000000 8 H 3.369884 2.464548 0.000000 9 H 3.354754 3.272890 2.559052 0.000000 10 H 2.827852 4.092777 4.291596 2.414606 0.000000 11 H 2.174149 4.286325 4.915727 4.291812 2.559221 12 H 1.085659 2.501866 4.286316 4.093072 3.272647 13 H 2.174396 3.832227 3.720285 3.862221 3.114092 14 H 3.456998 4.879785 4.323694 3.013245 1.797812 15 H 3.900872 4.213515 2.605553 1.797808 3.013307 16 H 2.764632 3.045970 1.792967 3.114016 3.862232 11 12 13 14 15 11 H 0.000000 12 H 2.464571 0.000000 13 H 1.792971 3.046001 0.000000 14 H 2.605480 4.213397 2.460199 0.000000 15 H 4.323539 4.879774 3.359486 2.421807 0.000000 16 H 3.720326 3.832265 2.161621 3.359811 2.460049 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195319 4.1872873 2.5869986 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1251728517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501232040018E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=2.38D-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 0.000223442 0.004440502 -0.005499318 2 6 -0.059548071 0.018411810 -0.022231297 3 6 0.058685049 -0.019440034 0.026339183 4 6 0.058693570 0.019428324 0.026351349 5 6 -0.059559230 -0.018398211 -0.022243246 6 6 0.000227156 -0.004441944 -0.005497004 7 1 0.002359077 -0.001276312 0.003569486 8 1 -0.001947563 0.001004989 -0.001253863 9 1 -0.001013752 0.001778259 0.000360668 10 1 -0.001013025 -0.001776367 0.000361808 11 1 -0.001947610 -0.001004463 -0.001254405 12 1 0.002360510 0.001275400 0.003570190 13 1 0.002310088 0.001437799 0.000024957 14 1 -0.001071003 -0.001775118 -0.001311700 15 1 -0.001069688 0.001773650 -0.001311990 16 1 0.002311051 -0.001438284 0.000025180 ------------------------------------------------------------------- Cartesian Forces: Max 0.059559230 RMS 0.019354298 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660576 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09019 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244358 -0.673262 -0.300614 2 6 0 0.196505 -1.367600 0.467973 3 6 0 -1.336285 -0.755525 -0.187076 4 6 0 -1.336094 0.755803 -0.187200 5 6 0 0.196819 1.367544 0.468047 6 6 0 1.244500 0.673023 -0.300592 7 1 0 1.885702 -1.255639 -0.953781 8 1 0 0.196403 -2.454396 0.376345 9 1 0 -1.390655 -1.201033 -1.183619 10 1 0 -1.390159 1.201163 -1.183822 11 1 0 0.196938 2.454344 0.376511 12 1 0 1.885949 1.255290 -0.953756 13 1 0 0.144223 1.085591 1.527083 14 1 0 -2.085148 1.205067 0.468771 15 1 0 -2.085379 -1.204459 0.469082 16 1 0 0.144036 -1.085742 1.527046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473373 0.000000 3 C 2.584449 1.775717 0.000000 4 C 2.951918 2.699436 1.511328 0.000000 5 C 2.419311 2.735144 2.699448 1.775781 0.000000 6 C 1.346285 2.419324 2.951963 2.584411 1.473363 7 H 1.084949 2.210726 3.349500 3.874729 3.428559 8 H 2.174608 1.090652 2.356425 3.601598 3.823040 9 H 2.828698 2.296645 1.092946 2.196596 3.441753 10 H 3.351746 3.441580 2.196596 1.092942 2.296704 11 H 3.367121 3.823038 3.601620 2.356480 1.090647 12 H 2.134841 3.428569 3.874786 3.349427 2.210720 13 H 2.764839 2.672563 2.918896 2.288857 1.097188 14 H 3.899446 3.438685 2.198829 1.092344 2.287744 15 H 3.458576 2.287709 1.092349 2.198809 3.438551 16 H 2.172830 1.097193 2.288801 2.919027 2.672617 6 7 8 9 10 6 C 0.000000 7 H 2.134839 0.000000 8 H 3.367121 2.461703 0.000000 9 H 3.351995 3.284863 2.554048 0.000000 10 H 2.828508 4.101227 4.279534 2.402196 0.000000 11 H 2.174616 4.287841 4.908740 4.279747 2.554208 12 H 1.084949 2.510930 4.287832 4.101523 3.284622 13 H 2.172836 3.829987 3.722691 3.864247 3.117161 14 H 3.458546 4.883275 4.313431 3.000337 1.792787 15 H 3.899414 4.218607 2.603358 1.792783 3.000406 16 H 2.764876 3.035913 1.788873 3.117093 3.864259 11 12 13 14 15 11 H 0.000000 12 H 2.461726 0.000000 13 H 1.788877 3.035946 0.000000 14 H 2.603291 4.218496 2.470707 0.000000 15 H 4.313279 4.883265 3.366723 2.409525 0.000000 16 H 3.722733 3.830023 2.171334 3.367048 2.470561 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417401 4.2380846 2.6055707 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3621042656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399661419099E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000852624 0.003217161 -0.004722261 2 6 -0.056209650 0.017726849 -0.022372879 3 6 0.056210949 -0.016845159 0.025608915 4 6 0.056219857 0.016834871 0.025621349 5 6 -0.056221994 -0.017714901 -0.022384841 6 6 -0.000848899 -0.003218381 -0.004720087 7 1 0.002276909 -0.001260926 0.003665484 8 1 -0.002055925 0.000975386 -0.001341431 9 1 -0.000578294 0.001774546 0.000526101 10 1 -0.000577787 -0.001772793 0.000527206 11 1 -0.002056133 -0.000974913 -0.001342055 12 1 0.002278261 0.001260028 0.003666165 13 1 0.001830418 0.001341861 -0.000266754 14 1 -0.000623708 -0.001749331 -0.001099012 15 1 -0.000622567 0.001747873 -0.001099343 16 1 0.001831188 -0.001342171 -0.000266557 ------------------------------------------------------------------- Cartesian Forces: Max 0.056221994 RMS 0.018426826 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488879 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35148 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243941 -0.672386 -0.301975 2 6 0 0.179482 -1.362206 0.460977 3 6 0 -1.319132 -0.760398 -0.179205 4 6 0 -1.318938 0.760673 -0.179325 5 6 0 0.179792 1.362154 0.461046 6 6 0 1.244084 0.672147 -0.301952 7 1 0 1.894109 -1.260349 -0.940044 8 1 0 0.188595 -2.450865 0.371178 9 1 0 -1.392115 -1.194514 -1.181570 10 1 0 -1.391617 1.194651 -1.181768 11 1 0 0.189129 2.450814 0.371342 12 1 0 1.894360 1.259996 -0.940016 13 1 0 0.150225 1.090399 1.525834 14 1 0 -2.086873 1.198712 0.465192 15 1 0 -2.087101 -1.198110 0.465502 16 1 0 0.150040 -1.090551 1.525798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480210 0.000000 3 C 2.567520 1.737196 0.000000 4 C 2.938886 2.676167 1.521072 0.000000 5 C 2.419497 2.724361 2.676177 1.737253 0.000000 6 C 1.344532 2.419511 2.938933 2.567481 1.480201 7 H 1.084228 2.216569 3.339721 3.871291 3.432122 8 H 2.174828 1.092394 2.331059 3.590221 3.814088 9 H 2.827559 2.279473 1.094768 2.198319 3.421349 10 H 3.347540 3.421181 2.198319 1.094765 2.279522 11 H 3.364574 3.814086 3.590242 2.331111 1.092390 12 H 2.136409 3.432133 3.871351 3.339650 2.216565 13 H 2.764871 2.673958 2.914039 2.274803 1.099317 14 H 3.896649 3.419750 2.200634 1.094077 2.272554 15 H 3.458503 2.272520 1.094082 2.200615 3.419616 16 H 2.170768 1.099321 2.274753 2.914168 2.674013 6 7 8 9 10 6 C 0.000000 7 H 2.136406 0.000000 8 H 3.364575 2.458741 0.000000 9 H 3.347789 3.295745 2.547172 0.000000 10 H 2.827367 4.108704 4.265970 2.389165 0.000000 11 H 2.174836 4.289454 4.901679 4.266179 2.547323 12 H 1.084229 2.520345 4.289447 4.109001 3.295506 13 H 2.170776 3.827232 3.724950 3.863894 3.117572 14 H 3.458477 4.885682 4.301861 2.986979 1.787702 15 H 3.896619 4.222495 2.599439 1.787698 2.987056 16 H 2.764907 3.025059 1.784681 3.117513 3.863906 11 12 13 14 15 11 H 0.000000 12 H 2.458764 0.000000 13 H 1.784684 3.025094 0.000000 14 H 2.599376 4.222391 2.478165 0.000000 15 H 4.301713 4.885673 3.371528 2.396822 0.000000 16 H 3.724992 3.827266 2.180951 3.371853 2.478023 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656323 4.2912582 2.6246257 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6223244231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304276414196E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001744197 0.002288972 -0.003944344 2 6 -0.051367468 0.016332411 -0.021744524 3 6 0.052112401 -0.014025565 0.024125703 4 6 0.052121519 0.014016978 0.024138032 5 6 -0.051380662 -0.016322416 -0.021756256 6 6 -0.001740660 -0.002290012 -0.003942294 7 1 0.002150718 -0.001209564 0.003688389 8 1 -0.002090116 0.000900527 -0.001404398 9 1 -0.000203837 0.001727801 0.000630543 10 1 -0.000203539 -0.001726192 0.000631606 11 1 -0.002090455 -0.000900116 -0.001405083 12 1 0.002151967 0.001208706 0.003689055 13 1 0.001375338 0.001244519 -0.000488351 14 1 -0.000233943 -0.001673243 -0.000864766 15 1 -0.000233009 0.001671855 -0.000865155 16 1 0.001375945 -0.001244661 -0.000488159 ------------------------------------------------------------------- Cartesian Forces: Max 0.052121519 RMS 0.016999337 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431124 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61277 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243207 -0.671703 -0.303202 2 6 0 0.162677 -1.356876 0.453629 3 6 0 -1.301952 -0.764753 -0.171186 4 6 0 -1.301755 0.765026 -0.171302 5 6 0 0.162982 1.356827 0.453695 6 6 0 1.243352 0.671464 -0.303179 7 1 0 1.902782 -1.265258 -0.924999 8 1 0 0.180024 -2.447376 0.365281 9 1 0 -1.392338 -1.187613 -1.179002 10 1 0 -1.391840 1.187756 -1.179197 11 1 0 0.180556 2.447328 0.365441 12 1 0 1.903038 1.264902 -0.924969 13 1 0 0.155047 1.095313 1.523687 14 1 0 -2.087309 1.192125 0.462235 15 1 0 -2.087533 -1.191528 0.462543 16 1 0 0.154865 -1.095465 1.523651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486540 0.000000 3 C 2.550278 1.698865 0.000000 4 C 2.925478 2.652842 1.529779 0.000000 5 C 2.419652 2.713704 2.652850 1.698913 0.000000 6 C 1.343167 2.419666 2.925528 2.550238 1.486533 7 H 1.083502 2.221931 3.330024 3.867709 3.435554 8 H 2.174912 1.094211 2.305487 3.578144 3.805269 9 H 2.824763 2.261019 1.096665 2.199196 3.399838 10 H 3.341919 3.399676 2.199195 1.096662 2.261060 11 H 3.362241 3.805268 3.578165 2.305533 1.094207 12 H 2.138320 3.435566 3.867771 3.329954 2.221927 13 H 2.764771 2.675502 2.907797 2.259281 1.101515 14 H 3.892569 3.399989 2.201677 1.095846 2.256327 15 H 3.456937 2.256295 1.095850 2.201660 3.399855 16 H 2.168284 1.101519 2.259238 2.907926 2.675558 6 7 8 9 10 6 C 0.000000 7 H 2.138317 0.000000 8 H 3.362242 2.455631 0.000000 9 H 3.342170 3.305808 2.538530 0.000000 10 H 2.824570 4.115389 4.250924 2.375369 0.000000 11 H 2.174920 4.291223 4.894704 4.251129 2.538672 12 H 1.083503 2.530160 4.291216 4.115686 3.305572 13 H 2.168293 3.823994 3.727355 3.861435 3.115603 14 H 3.456913 4.887124 4.289076 2.973180 1.782693 15 H 3.892540 4.225319 2.593922 1.782689 2.973263 16 H 2.764806 3.013293 1.780483 3.115552 3.861448 11 12 13 14 15 11 H 0.000000 12 H 2.455653 0.000000 13 H 1.780485 3.013329 0.000000 14 H 2.593861 4.225223 2.482784 0.000000 15 H 4.288931 4.887116 3.374142 2.383653 0.000000 16 H 3.727397 3.824027 2.190778 3.374466 2.482645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910540 4.3466948 2.6440570 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9043852992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000178 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217706067794E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-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 -0.002410302 0.001589474 -0.003165978 2 6 -0.044964407 0.014185869 -0.020283956 3 6 0.046298079 -0.010993774 0.021843029 4 6 0.046307002 0.010987092 0.021854778 5 6 -0.044977854 -0.014178037 -0.020295094 6 6 -0.002407131 -0.001590384 -0.003164052 7 1 0.001985851 -0.001119797 0.003628530 8 1 -0.002040483 0.000777873 -0.001440771 9 1 0.000085308 0.001638058 0.000669235 10 1 0.000085413 -0.001636595 0.000670245 11 1 -0.002040916 -0.000777524 -0.001441496 12 1 0.001986967 0.001119001 0.003629185 13 1 0.000970138 0.001156382 -0.000630668 14 1 0.000075505 -0.001548097 -0.000621033 15 1 0.000076221 0.001546835 -0.000621484 16 1 0.000970608 -0.001156376 -0.000630472 ------------------------------------------------------------------- Cartesian Forces: Max 0.046307002 RMS 0.015040840 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 = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509113 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87406 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242144 -0.671161 -0.304303 2 6 0 0.146159 -1.351739 0.445905 3 6 0 -1.284804 -0.768529 -0.163008 4 6 0 -1.284604 0.768799 -0.163119 5 6 0 0.146459 1.351693 0.445966 6 6 0 1.242289 0.670922 -0.304278 7 1 0 1.911954 -1.270418 -0.908169 8 1 0 0.170587 -2.444046 0.358362 9 1 0 -1.391457 -1.180185 -1.176004 10 1 0 -1.390958 1.180334 -1.176193 11 1 0 0.171117 2.443999 0.358519 12 1 0 1.912216 1.270058 -0.908136 13 1 0 0.158838 1.100611 1.520717 14 1 0 -2.086553 1.185238 0.459982 15 1 0 -2.086774 -1.184646 0.460288 16 1 0 0.158657 -1.100763 1.520682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492374 0.000000 3 C 2.532767 1.660892 0.000000 4 C 2.911678 2.629577 1.537329 0.000000 5 C 2.419786 2.703431 2.629582 1.660931 0.000000 6 C 1.342083 2.419800 2.911731 2.532725 1.492367 7 H 1.082779 2.226693 3.320606 3.864129 3.438912 8 H 2.174967 1.096082 2.279769 3.565375 3.796826 9 H 2.820429 2.241491 1.098633 2.199066 3.377332 10 H 3.334884 3.377177 2.199064 1.098632 2.241521 11 H 3.360157 3.796826 3.565394 2.279808 1.096079 12 H 2.140547 3.438925 3.864193 3.320537 2.226691 13 H 2.764674 2.677574 2.900468 2.242527 1.103759 14 H 3.887231 3.379564 2.201845 1.097633 2.239251 15 H 3.453977 2.239222 1.097637 2.201831 3.379430 16 H 2.165426 1.103762 2.242492 2.900595 2.677630 6 7 8 9 10 6 C 0.000000 7 H 2.140545 0.000000 8 H 3.360158 2.452319 0.000000 9 H 3.335134 3.315479 2.528163 0.000000 10 H 2.820236 4.121560 4.234315 2.360519 0.000000 11 H 2.174975 4.293240 4.888046 4.234514 2.528294 12 H 1.082779 2.540476 4.293235 4.121856 3.315247 13 H 2.165435 3.820299 3.730389 3.857168 3.111519 14 H 3.453955 4.887754 4.275127 2.958856 1.777905 15 H 3.887204 4.227276 2.586920 1.777902 2.958946 16 H 2.764707 3.000359 1.776384 3.111475 3.857182 11 12 13 14 15 11 H 0.000000 12 H 2.452341 0.000000 13 H 1.776386 3.000396 0.000000 14 H 2.586861 4.227185 2.484774 0.000000 15 H 4.274985 4.887748 3.374860 2.369884 0.000000 16 H 3.730431 3.820330 2.201374 3.375182 2.484640 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178262 4.4043119 2.6637142 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2067580760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142788134934E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002798601 0.001055794 -0.002372615 2 6 -0.036905126 0.011231951 -0.017919854 3 6 0.038625820 -0.007755824 0.018697118 4 6 0.038633834 0.007751137 0.018707673 5 6 -0.036917879 -0.011226358 -0.017929874 6 6 -0.002795958 -0.001056634 -0.002370814 7 1 0.001782953 -0.000983976 0.003466432 8 1 -0.001894522 0.000604733 -0.001447563 9 1 0.000269134 0.001499269 0.000640197 10 1 0.000269060 -0.001497960 0.000641126 11 1 -0.001894998 -0.000604442 -0.001448299 12 1 0.001783905 0.000983264 0.003467076 13 1 0.000633994 0.001086148 -0.000687761 14 1 0.000286767 -0.001370300 -0.000377386 15 1 0.000287271 0.001369222 -0.000377893 16 1 0.000634346 -0.001086023 -0.000687563 ------------------------------------------------------------------- Cartesian Forces: Max 0.038633834 RMS 0.012509466 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001813865 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13534 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240709 -0.670721 -0.305258 2 6 0 0.130064 -1.347036 0.437715 3 6 0 -1.267800 -0.771574 -0.154634 4 6 0 -1.267597 0.771843 -0.154741 5 6 0 0.130358 1.346992 0.437771 6 6 0 1.240856 0.670481 -0.305233 7 1 0 1.922101 -1.275903 -0.888652 8 1 0 0.160058 -2.441083 0.349813 9 1 0 -1.389633 -1.171963 -1.172643 10 1 0 -1.389135 1.172119 -1.172828 11 1 0 0.160585 2.441038 0.349966 12 1 0 1.922368 1.275540 -0.888615 13 1 0 0.161798 1.106863 1.516951 14 1 0 -2.084683 1.177918 0.458607 15 1 0 -2.084901 -1.177332 0.458909 16 1 0 0.161619 -1.107014 1.516917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497646 0.000000 3 C 2.515050 1.623594 0.000000 4 C 2.897454 2.606551 1.543417 0.000000 5 C 2.419946 2.694028 2.606552 1.623621 0.000000 6 C 1.341202 2.419960 2.897509 2.515006 1.497641 7 H 1.082076 2.230629 3.311888 3.860837 3.442284 8 H 2.175111 1.097983 2.253998 3.551854 3.789213 9 H 2.814657 2.221121 1.100680 2.197589 3.353944 10 H 3.326381 3.353797 2.197586 1.100679 2.221141 11 H 3.358426 3.789213 3.551870 2.254029 1.097980 12 H 2.143104 3.442297 3.860904 3.311821 2.230629 13 H 2.764832 2.680929 2.892486 2.224851 1.106019 14 H 3.880617 3.358710 2.200882 1.099419 2.221582 15 H 3.449680 2.221558 1.099422 2.200871 3.358576 16 H 2.162200 1.106021 2.224825 2.892612 2.680985 6 7 8 9 10 6 C 0.000000 7 H 2.143101 0.000000 8 H 3.358428 2.448722 0.000000 9 H 3.326630 3.325513 2.515965 0.000000 10 H 2.814465 4.127693 4.215883 2.344082 0.000000 11 H 2.175118 4.295667 4.882121 4.216075 2.516085 12 H 1.082076 2.551442 4.295664 4.127988 3.325285 13 H 2.162209 3.816172 3.734988 3.851480 3.105569 14 H 3.449660 4.887808 4.260032 2.943809 1.773528 15 H 3.880591 4.228677 2.578529 1.773525 2.943905 16 H 2.764864 2.985730 1.772533 3.105533 3.851495 11 12 13 14 15 11 H 0.000000 12 H 2.448744 0.000000 13 H 1.772534 2.985767 0.000000 14 H 2.578469 4.228592 2.484314 0.000000 15 H 4.259892 4.887802 3.374116 2.355250 0.000000 16 H 3.735030 3.816200 2.213878 3.374435 2.484186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456578 4.4640177 2.6833082 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5270828766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825640490288E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002821366 0.000633096 -0.001531858 2 6 -0.027132453 0.007427215 -0.014591378 3 6 0.028959050 -0.004373124 0.014630519 4 6 0.028965075 0.004370363 0.014639093 5 6 -0.027143123 -0.007423747 -0.014599555 6 6 -0.002819391 -0.000633938 -0.001530195 7 1 0.001534774 -0.000785264 0.003164985 8 1 -0.001632657 0.000379871 -0.001419230 9 1 0.000327112 0.001295572 0.000544679 10 1 0.000326872 -0.001294435 0.000545483 11 1 -0.001633107 -0.000379629 -0.001419940 12 1 0.001535522 0.000784657 0.003165604 13 1 0.000382566 0.001041642 -0.000656038 14 1 0.000383999 -0.001128880 -0.000142883 15 1 0.000384321 0.001128036 -0.000143427 16 1 0.000382805 -0.001041434 -0.000655859 ------------------------------------------------------------------- Cartesian Forces: Max 0.028965075 RMS 0.009377316 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002626652 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39657 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238829 -0.670361 -0.305963 2 6 0 0.114748 -1.343372 0.428805 3 6 0 -1.251275 -0.773525 -0.145977 4 6 0 -1.251068 0.773792 -0.146078 5 6 0 0.115036 1.343329 0.428856 6 6 0 1.238977 0.670121 -0.305937 7 1 0 1.934332 -1.281762 -0.864543 8 1 0 0.147976 -2.438990 0.338096 9 1 0 -1.387206 -1.162448 -1.168946 10 1 0 -1.386710 1.162613 -1.169124 11 1 0 0.148500 2.438946 0.338243 12 1 0 1.934604 1.281394 -0.864501 13 1 0 0.164284 1.115512 1.512297 14 1 0 -2.081750 1.169955 0.458565 15 1 0 -2.081966 -1.169374 0.458863 16 1 0 0.164107 -1.115661 1.512264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502127 0.000000 3 C 2.497369 1.587803 0.000000 4 C 2.882833 2.584245 1.547316 0.000000 5 C 2.420293 2.686701 2.584242 1.587817 0.000000 6 C 1.340482 2.420307 2.882889 2.497324 1.502123 7 H 1.081456 2.233255 3.304955 3.858531 3.445842 8 H 2.175505 1.099869 2.228453 3.537473 3.783551 9 H 2.807658 2.200319 1.102816 2.194040 3.329958 10 H 3.316368 3.329821 2.194038 1.102816 2.200327 11 H 3.357322 3.783552 3.537486 2.228474 1.099867 12 H 2.146023 3.445854 3.858599 3.304890 2.233257 13 H 2.765873 2.687474 2.884811 2.206853 1.108228 14 H 3.872662 3.338008 2.198243 1.101168 2.203817 15 H 3.444075 2.203800 1.101171 2.198236 3.337873 16 H 2.158534 1.108230 2.206836 2.884935 2.687529 6 7 8 9 10 6 C 0.000000 7 H 2.146021 0.000000 8 H 3.357325 2.444705 0.000000 9 H 3.316614 3.337590 2.501503 0.000000 10 H 2.807467 4.134859 4.195059 2.325060 0.000000 11 H 2.175512 4.298786 4.877936 4.195241 2.501610 12 H 1.081456 2.563156 4.298783 4.135150 3.337369 13 H 2.158544 3.811739 3.743460 3.845163 3.098035 14 H 3.444057 4.887785 4.243898 2.927676 1.769889 15 H 3.872638 4.230211 2.568881 1.769887 2.927779 16 H 2.765902 2.968248 1.769217 3.098007 3.845180 11 12 13 14 15 11 H 0.000000 12 H 2.444726 0.000000 13 H 1.769217 2.968285 0.000000 14 H 2.568819 4.230133 2.481529 0.000000 15 H 4.243761 4.887780 3.372843 2.339329 0.000000 16 H 3.743501 3.811764 2.231173 3.373158 2.481408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736952 4.5253774 2.7019908 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8580870620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400101288534E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002303443 0.000274189 -0.000579654 2 6 -0.015860279 0.002837919 -0.010325402 3 6 0.017360183 -0.001124192 0.009673126 4 6 0.017362906 0.001123075 0.009678823 5 6 -0.015867083 -0.002836184 -0.010330843 6 6 -0.002302219 -0.000275112 -0.000578161 7 1 0.001213767 -0.000488293 0.002650091 8 1 -0.001221131 0.000111254 -0.001343399 9 1 0.000231905 0.000993288 0.000392550 10 1 0.000231508 -0.000992382 0.000393157 11 1 -0.001221454 -0.000111047 -0.001344026 12 1 0.001214258 0.000487808 0.002650655 13 1 0.000227895 0.001029355 -0.000538178 14 1 0.000352495 -0.000801464 0.000069927 15 1 0.000352687 0.000800889 0.000069386 16 1 0.000228003 -0.001029104 -0.000538054 ------------------------------------------------------------------- Cartesian Forces: Max 0.017362906 RMS 0.005714787 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 = 0.005017569 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 = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65751 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236588 -0.670090 -0.305781 2 6 0 0.101675 -1.342940 0.418385 3 6 0 -1.236915 -0.773511 -0.136925 4 6 0 -1.236707 0.773777 -0.137021 5 6 0 0.101957 1.342899 0.418431 6 6 0 1.236737 0.669849 -0.305753 7 1 0 1.951697 -1.287353 -0.831645 8 1 0 0.133805 -2.439529 0.318119 9 1 0 -1.385835 -1.150966 -1.164722 10 1 0 -1.385346 1.151142 -1.164893 11 1 0 0.134326 2.439488 0.318257 12 1 0 1.951975 1.286979 -0.831596 13 1 0 0.167237 1.131623 1.506323 14 1 0 -2.077884 1.161379 0.461499 15 1 0 -2.078098 -1.160805 0.461789 16 1 0 0.167060 -1.131768 1.506291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505048 0.000000 3 C 2.481415 1.557061 0.000000 4 C 2.868871 2.565196 1.547288 0.000000 5 C 2.421569 2.685839 2.565188 1.557064 0.000000 6 C 1.339939 2.421582 2.868927 2.481370 1.505047 7 H 1.081170 2.233438 3.303621 3.859622 3.449994 8 H 2.176302 1.101632 2.204893 3.522895 3.783892 9 H 2.801093 2.180772 1.104996 2.187017 3.307455 10 H 3.305979 3.307332 2.187016 1.104997 2.180770 11 H 3.357660 3.783894 3.522904 2.204904 1.101630 12 H 2.149042 3.450005 3.859690 3.303559 2.233442 13 H 2.770091 2.703954 2.881222 2.190820 1.110138 14 H 3.863771 3.320234 2.192975 1.102742 2.187810 15 H 3.437601 2.187799 1.102744 2.192971 3.320098 16 H 2.154215 1.110140 2.190811 2.881344 2.704008 6 7 8 9 10 6 C 0.000000 7 H 2.149039 0.000000 8 H 3.357663 2.440122 0.000000 9 H 3.306217 3.356882 2.483650 0.000000 10 H 2.800908 4.146465 4.171338 2.302108 0.000000 11 H 2.176309 4.302843 4.879017 4.171507 2.483742 12 H 1.081169 2.574333 4.302842 4.146748 3.356673 13 H 2.154225 3.808128 3.763784 3.841448 3.089707 14 H 3.437585 4.889380 4.228317 2.910406 1.767728 15 H 3.863747 4.234174 2.558963 1.767728 2.910515 16 H 2.770115 2.945349 1.767229 3.089687 3.841467 11 12 13 14 15 11 H 0.000000 12 H 2.440141 0.000000 13 H 1.767228 2.945385 0.000000 14 H 2.558897 4.234104 2.476512 0.000000 15 H 4.228183 4.889374 3.374583 2.322185 0.000000 16 H 3.763824 3.808146 2.263391 3.374892 2.476401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972673 4.5842648 2.7156260 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1565862831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000474 0.000000 0.000620 Rot= 1.000000 0.000000 0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165512881941E-02 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000899512 -0.000046691 0.000585628 2 6 -0.004768831 -0.001783414 -0.005693778 3 6 0.005254770 0.000924944 0.004420173 4 6 0.005253748 -0.000924964 0.004422562 5 6 -0.004770509 0.001784182 -0.005695915 6 6 -0.000898991 0.000045649 0.000586836 7 1 0.000731514 -0.000037688 0.001785253 8 1 -0.000623314 -0.000132077 -0.001187066 9 1 -0.000045529 0.000540510 0.000228428 10 1 -0.000046027 -0.000539952 0.000228755 11 1 -0.000623391 0.000132240 -0.001187520 12 1 0.000731683 0.000037335 0.001785690 13 1 0.000158315 0.001036208 -0.000374878 14 1 0.000193844 -0.000368356 0.000235564 15 1 0.000193976 0.000368036 0.000235101 16 1 0.000158254 -0.001035963 -0.000374834 ------------------------------------------------------------------- Cartesian Forces: Max 0.005695915 RMS 0.002187871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006305 at pt 33 Maximum DWI gradient std dev = 0.014490481 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91543 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236351 -0.669963 -0.302024 2 6 0 0.096152 -1.351017 0.406017 3 6 0 -1.232149 -0.771766 -0.128963 4 6 0 -1.231945 0.772033 -0.129055 5 6 0 0.096433 1.350978 0.406061 6 6 0 1.236501 0.669718 -0.301993 7 1 0 1.974499 -1.287640 -0.795080 8 1 0 0.122737 -2.446531 0.281325 9 1 0 -1.393323 -1.141444 -1.159223 10 1 0 -1.392850 1.141632 -1.159386 11 1 0 0.123259 2.446495 0.281452 12 1 0 1.974782 1.287257 -0.795022 13 1 0 0.171406 1.165315 1.498711 14 1 0 -2.074444 1.155786 0.471541 15 1 0 -2.074654 -1.155221 0.471818 16 1 0 0.171225 -1.165454 1.498679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505062 0.000000 3 C 2.476652 1.544707 0.000000 4 C 2.863871 2.560759 1.543800 0.000000 5 C 2.425902 2.701995 2.560747 1.544705 0.000000 6 C 1.339682 2.425912 2.863922 2.476611 1.505061 7 H 1.081430 2.230435 3.315483 3.868737 3.454298 8 H 2.176379 1.102907 2.192918 3.516067 3.799648 9 H 2.805757 2.170814 1.106379 2.179147 3.298735 10 H 3.306002 3.298623 2.179149 1.106380 2.170809 11 H 3.360317 3.799651 3.516074 2.192924 1.102907 12 H 2.149195 3.454307 3.868801 3.315429 2.230438 13 H 2.782984 2.744371 2.893367 2.184877 1.110845 14 H 3.859162 3.316602 2.187585 1.103534 2.180619 15 H 3.434685 2.180611 1.103535 2.187582 3.316471 16 H 2.150008 1.110846 2.184872 2.893485 2.744420 6 7 8 9 10 6 C 0.000000 7 H 2.149192 0.000000 8 H 3.360318 2.435303 0.000000 9 H 3.306226 3.390605 2.465131 0.000000 10 H 2.805586 4.168107 4.153019 2.283076 0.000000 11 H 2.176385 4.304622 4.893025 4.153176 2.465212 12 H 1.081430 2.574896 4.304621 4.168376 3.390415 13 H 2.150019 3.811773 3.811801 3.851510 3.084305 14 H 3.434673 4.895774 4.223799 2.898376 1.767681 15 H 3.859136 4.244785 2.555835 1.767681 2.898485 16 H 2.783000 2.920284 1.767897 3.084287 3.851530 11 12 13 14 15 11 H 0.000000 12 H 2.435317 0.000000 13 H 1.767897 2.920317 0.000000 14 H 2.555770 4.244727 2.469618 0.000000 15 H 4.223673 4.895765 3.388832 2.311007 0.000000 16 H 3.811838 3.811781 2.330769 3.389129 2.469518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962886 4.6135411 2.7083836 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2166066297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 0.000306 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587962251529E-03 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.84D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.37D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000622846 -0.000147355 0.001531441 2 6 -0.000439550 -0.003135831 -0.003417039 3 6 -0.000130532 0.000306515 0.001843920 4 6 -0.000131928 -0.000306238 0.001844996 5 6 -0.000439076 0.003136404 -0.003417669 6 6 0.000623014 0.000146459 0.001532083 7 1 0.000260107 0.000239793 0.000835691 8 1 -0.000154861 -0.000054988 -0.000940207 9 1 -0.000302084 0.000149737 0.000178059 10 1 -0.000302472 -0.000149490 0.000178227 11 1 -0.000154811 0.000055010 -0.000940455 12 1 0.000260059 -0.000240023 0.000835911 13 1 0.000068771 0.000932598 -0.000337124 14 1 0.000075926 -0.000070395 0.000304780 15 1 0.000076000 0.000070198 0.000304459 16 1 0.000068591 -0.000932394 -0.000337074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417669 RMS 0.001135551 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 = 0.000000300 at pt 82 Maximum DWI gradient std dev = 0.029665099 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 = 0.25037 NET REACTION COORDINATE UP TO THIS POINT = 4.16580 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239167 -0.669848 -0.295417 2 6 0 0.094930 -1.361812 0.393575 3 6 0 -1.233960 -0.771264 -0.122826 4 6 0 -1.233760 0.771532 -0.122914 5 6 0 0.095213 1.361775 0.393616 6 6 0 1.239317 0.669600 -0.295385 7 1 0 1.992068 -1.283700 -0.770981 8 1 0 0.118359 -2.454498 0.240654 9 1 0 -1.409088 -1.137501 -1.152485 10 1 0 -1.408630 1.137700 -1.152642 11 1 0 0.118885 2.454466 0.240772 12 1 0 1.992353 1.283309 -0.770918 13 1 0 0.173558 1.203686 1.490345 14 1 0 -2.071426 1.153631 0.486140 15 1 0 -2.071632 -1.153073 0.486403 16 1 0 0.173368 -1.203818 1.490312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504262 0.000000 3 C 2.481215 1.543168 0.000000 4 C 2.867525 2.565801 1.542795 0.000000 5 C 2.431232 2.723588 2.565788 1.543166 0.000000 6 C 1.339448 2.431239 2.867571 2.481179 1.504262 7 H 1.081589 2.227425 3.330157 3.879424 3.457294 8 H 2.174525 1.103583 2.189558 3.516771 3.819408 9 H 2.822503 2.168569 1.106796 2.176043 3.301475 10 H 3.318568 3.301370 2.176045 1.106797 2.168564 11 H 3.362123 3.819412 3.516778 2.189563 1.103583 12 H 2.146675 3.457301 3.879483 3.330110 2.227428 13 H 2.799035 2.791213 2.912705 2.184011 1.110830 14 H 3.859526 3.321013 2.185729 1.103917 2.178580 15 H 3.436007 2.178573 1.103918 2.185727 3.320888 16 H 2.147063 1.110831 2.184007 2.912818 2.791257 6 7 8 9 10 6 C 0.000000 7 H 2.146673 0.000000 8 H 3.362124 2.430012 0.000000 9 H 3.318778 3.425607 2.451207 0.000000 10 H 2.822345 4.192086 4.144497 2.275201 0.000000 11 H 2.174530 4.301900 4.908965 4.144647 2.451281 12 H 1.081589 2.567010 4.301899 4.192341 3.425434 13 H 2.147073 3.821997 3.866146 3.869170 3.081080 14 H 3.435999 4.902339 4.227768 2.893626 1.767812 15 H 3.859497 4.255788 2.559328 1.767812 2.893732 16 H 2.799045 2.903015 1.768862 3.081061 3.869190 11 12 13 14 15 11 H 0.000000 12 H 2.430022 0.000000 13 H 1.768862 2.903045 0.000000 14 H 2.559266 4.255739 2.459855 0.000000 15 H 4.227652 4.902325 3.406331 2.306705 0.000000 16 H 3.866181 3.821998 2.407504 3.406615 2.459763 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809415 4.6165115 2.6887207 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095165122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137948235960E-03 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000771995 -0.000063791 0.001577920 2 6 -0.000192906 -0.002407024 -0.002750361 3 6 -0.000516079 -0.000001880 0.001321992 4 6 -0.000516873 0.000002069 0.001322873 5 6 -0.000192376 0.002407439 -0.002750744 6 6 0.000772018 0.000063194 0.001578073 7 1 0.000217504 0.000129393 0.000457106 8 1 -0.000065692 0.000061800 -0.000736729 9 1 -0.000315616 0.000064852 0.000180670 10 1 -0.000315873 -0.000064687 0.000180822 11 1 -0.000065675 -0.000061822 -0.000736879 12 1 0.000217480 -0.000129529 0.000457169 13 1 0.000013841 0.000741702 -0.000326797 14 1 0.000087292 -0.000042692 0.000275930 15 1 0.000087307 0.000042533 0.000275698 16 1 0.000013652 -0.000741557 -0.000326743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750744 RMS 0.000917565 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 = 0.025169194 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 = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42642 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242990 -0.669697 -0.287972 2 6 0 0.093942 -1.372077 0.380531 3 6 0 -1.236714 -0.771068 -0.116797 4 6 0 -1.236518 0.771337 -0.116880 5 6 0 0.094228 1.372042 0.380570 6 6 0 1.243140 0.669447 -0.287940 7 1 0 2.008308 -1.279816 -0.749445 8 1 0 0.115094 -2.461001 0.199060 9 1 0 -1.427734 -1.134923 -1.144712 10 1 0 -1.427288 1.135131 -1.144864 11 1 0 0.115623 2.460972 0.199171 12 1 0 2.008593 1.279418 -0.749381 13 1 0 0.174595 1.242221 1.480882 14 1 0 -2.067738 1.151584 0.502764 15 1 0 -2.067941 -1.151033 0.503013 16 1 0 0.174395 -1.242348 1.480848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503511 0.000000 3 C 2.487671 1.542463 0.000000 4 C 2.872944 2.571335 1.542405 0.000000 5 C 2.436248 2.744119 2.571323 1.542461 0.000000 6 C 1.339144 2.436253 2.872986 2.487638 1.503511 7 H 1.082087 2.224894 3.345031 3.890534 3.460200 8 H 2.172123 1.104144 2.187012 3.517766 3.837395 9 H 2.843097 2.167511 1.107018 2.174127 3.305711 10 H 3.334975 3.305611 2.174129 1.107019 2.167507 11 H 3.362939 3.837399 3.517774 2.187017 1.104144 12 H 2.144318 3.460205 3.890588 3.344988 2.224896 13 H 2.815270 2.837575 2.932184 2.183075 1.110854 14 H 3.860472 3.325156 2.184273 1.104298 2.176609 15 H 3.437965 2.176603 1.104299 2.184271 3.325037 16 H 2.144422 1.110855 2.183071 2.932291 2.837617 6 7 8 9 10 6 C 0.000000 7 H 2.144316 0.000000 8 H 3.362939 2.424689 0.000000 9 H 3.335172 3.461735 2.438140 0.000000 10 H 2.842951 4.218014 4.137299 2.270054 0.000000 11 H 2.172127 4.298328 4.921973 4.137443 2.438209 12 H 1.082086 2.559234 4.298327 4.218254 3.461576 13 H 2.144432 3.833736 3.919242 3.887417 3.077668 14 H 3.437962 4.908551 4.231756 2.889964 1.767802 15 H 3.860442 4.266267 2.563990 1.767801 2.890066 16 H 2.815277 2.887705 1.769636 3.077648 3.887436 11 12 13 14 15 11 H 0.000000 12 H 2.424697 0.000000 13 H 1.769636 2.887734 0.000000 14 H 2.563929 4.266226 2.448058 0.000000 15 H 4.231649 4.908535 3.422406 2.302617 0.000000 16 H 3.919276 3.833733 2.484569 3.422677 2.447973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664656 4.6144493 2.6679549 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9858020149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715469994020E-03 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.46D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645445 -0.000060274 0.001280223 2 6 -0.000136397 -0.001726037 -0.002148611 3 6 -0.000455145 -0.000027232 0.001008556 4 6 -0.000455638 0.000027366 0.001009242 5 6 -0.000135957 0.001726304 -0.002148855 6 6 0.000645405 0.000059895 0.001280104 7 1 0.000156293 0.000088264 0.000344775 8 1 -0.000045215 0.000124110 -0.000555321 9 1 -0.000255879 0.000046415 0.000171298 10 1 -0.000256060 -0.000046295 0.000171434 11 1 -0.000045224 -0.000124133 -0.000555411 12 1 0.000156267 -0.000088347 0.000344766 13 1 0.000000005 0.000566507 -0.000314967 14 1 0.000091139 -0.000038242 0.000213926 15 1 0.000091122 0.000038114 0.000213763 16 1 -0.000000163 -0.000566416 -0.000314921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148855 RMS 0.000705627 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 = 0.033007221 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68770 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247061 -0.669537 -0.280345 2 6 0 0.092958 -1.381673 0.367227 3 6 0 -1.239659 -0.770870 -0.110739 4 6 0 -1.239465 0.771139 -0.110819 5 6 0 0.093246 1.381639 0.367265 6 6 0 1.247211 0.669284 -0.280314 7 1 0 2.024215 -1.276266 -0.727544 8 1 0 0.111986 -2.466067 0.157428 9 1 0 -1.447131 -1.132687 -1.136365 10 1 0 -1.446698 1.132905 -1.136511 11 1 0 0.112518 2.466041 0.157534 12 1 0 2.024499 1.275862 -0.727483 13 1 0 0.175372 1.280295 1.470503 14 1 0 -2.063589 1.149536 0.519994 15 1 0 -2.063790 -1.148992 0.520230 16 1 0 0.175160 -1.280418 1.470468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502811 0.000000 3 C 2.494556 1.541882 0.000000 4 C 2.878733 2.576524 1.542009 0.000000 5 C 2.440904 2.763311 2.576513 1.541880 0.000000 6 C 1.338821 2.440908 2.878771 2.494526 1.502811 7 H 1.082624 2.222473 3.359873 3.901772 3.462904 8 H 2.169691 1.104667 2.184617 3.518221 3.853469 9 H 2.864603 2.166715 1.107187 2.172423 3.309909 10 H 3.352336 3.309814 2.172426 1.107188 2.166712 11 H 3.363150 3.853473 3.518231 2.184620 1.104666 12 H 2.142176 3.462908 3.901821 3.359834 2.222476 13 H 2.831224 2.882721 2.951257 2.182105 1.110923 14 H 3.861344 3.328821 2.182806 1.104667 2.174658 15 H 3.439845 2.174652 1.104668 2.182805 3.328708 16 H 2.141843 1.110924 2.182102 2.951359 2.882761 6 7 8 9 10 6 C 0.000000 7 H 2.142175 0.000000 8 H 3.363150 2.419798 0.000000 9 H 3.352521 3.498284 2.425417 0.000000 10 H 2.864465 4.244831 4.129936 2.265592 0.000000 11 H 2.169695 4.294509 4.932108 4.130075 2.425481 12 H 1.082623 2.552127 4.294508 4.245056 3.498135 13 H 2.141853 3.845209 3.970316 3.905221 3.073981 14 H 3.439845 4.914367 4.235229 2.886535 1.767722 15 H 3.861312 4.276087 2.569108 1.767721 2.886633 16 H 2.831231 2.872329 1.770263 3.073960 3.905239 11 12 13 14 15 11 H 0.000000 12 H 2.419804 0.000000 13 H 1.770263 2.872357 0.000000 14 H 2.569048 4.276052 2.435880 0.000000 15 H 4.235131 4.914347 3.437776 2.298528 0.000000 16 H 3.970349 3.845206 2.560713 3.438034 2.435801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537149 4.6108862 2.6477826 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652186529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000073 0.000000 -0.000201 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115110888910E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468701 -0.000068325 0.000958855 2 6 -0.000091590 -0.001209052 -0.001582492 3 6 -0.000330452 -0.000038932 0.000743863 4 6 -0.000330767 0.000039045 0.000744348 5 6 -0.000091277 0.001209212 -0.001582648 6 6 0.000468641 0.000068076 0.000958663 7 1 0.000090822 0.000069878 0.000268573 8 1 -0.000031448 0.000160723 -0.000395047 9 1 -0.000185218 0.000036437 0.000150422 10 1 -0.000185342 -0.000036355 0.000150538 11 1 -0.000031473 -0.000160741 -0.000395097 12 1 0.000090800 -0.000069923 0.000268535 13 1 -0.000005379 0.000418115 -0.000293902 14 1 0.000084763 -0.000031156 0.000149682 15 1 0.000084732 0.000031059 0.000149575 16 1 -0.000005512 -0.000418061 -0.000293868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582648 RMS 0.000516443 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 = 0.045023180 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94902 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251097 -0.669373 -0.272624 2 6 0 0.091979 -1.390846 0.353782 3 6 0 -1.242562 -0.770671 -0.104642 4 6 0 -1.242371 0.770941 -0.104718 5 6 0 0.092270 1.390813 0.353818 6 6 0 1.251246 0.669118 -0.272595 7 1 0 2.039669 -1.272929 -0.705159 8 1 0 0.108977 -2.469935 0.115692 9 1 0 -1.466613 -1.130571 -1.127621 10 1 0 -1.466191 1.130799 -1.127763 11 1 0 0.109511 2.469913 0.115795 12 1 0 2.039951 1.272520 -0.705102 13 1 0 0.176053 1.318335 1.459304 14 1 0 -2.059053 1.147538 0.537364 15 1 0 -2.059252 -1.147001 0.537587 16 1 0 0.175830 -1.318455 1.459269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502152 0.000000 3 C 2.501362 1.541353 0.000000 4 C 2.884455 2.581479 1.541613 0.000000 5 C 2.445338 2.781659 2.581468 1.541351 0.000000 6 C 1.338492 2.445343 2.884490 2.501335 1.502153 7 H 1.083149 2.220080 3.374303 3.912764 3.465447 8 H 2.167314 1.105174 2.182362 3.518238 3.868121 9 H 2.886117 2.165989 1.107345 2.170798 3.313934 10 H 3.369798 3.313844 2.170801 1.107346 2.165985 11 H 3.362916 3.868127 3.518249 2.182365 1.105173 12 H 2.140158 3.465450 3.912809 3.374267 2.220083 13 H 2.847153 2.927270 2.970243 2.181222 1.111022 14 H 3.861909 3.332272 2.181366 1.105017 2.172801 15 H 3.441363 2.172795 1.105018 2.181365 3.332165 16 H 2.139383 1.111023 2.181219 2.970340 2.927309 6 7 8 9 10 6 C 0.000000 7 H 2.140157 0.000000 8 H 3.362916 2.415407 0.000000 9 H 3.369972 3.534509 2.412925 0.000000 10 H 2.885987 4.271716 4.122211 2.261370 0.000000 11 H 2.167317 4.290494 4.939848 4.122346 2.412985 12 H 1.083149 2.545449 4.290493 4.271927 3.534368 13 H 2.139392 3.856503 4.020048 3.922713 3.070024 14 H 3.441366 4.919558 4.238429 2.883217 1.767601 15 H 3.861875 4.285024 2.574756 1.767600 2.883312 16 H 2.847160 2.856697 1.770755 3.070003 3.922730 11 12 13 14 15 11 H 0.000000 12 H 2.415413 0.000000 13 H 1.770756 2.856723 0.000000 14 H 2.574697 4.284994 2.423808 0.000000 15 H 4.238338 4.919535 3.453120 2.294540 0.000000 16 H 4.020081 3.856501 2.636790 3.453365 2.423733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416858 4.6071140 2.6284017 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491190400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146041225926E-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=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290463 -0.000077406 0.000666341 2 6 -0.000049999 -0.000808155 -0.001062269 3 6 -0.000199794 -0.000050427 0.000507400 4 6 -0.000199984 0.000050519 0.000507705 5 6 -0.000049806 0.000808240 -0.001062354 6 6 0.000290414 0.000077246 0.000666172 7 1 0.000031723 0.000056937 0.000197063 8 1 -0.000019762 0.000186900 -0.000253142 9 1 -0.000118006 0.000028771 0.000126566 10 1 -0.000118081 -0.000028723 0.000126659 11 1 -0.000019802 -0.000186913 -0.000253172 12 1 0.000031711 -0.000056952 0.000197024 13 1 -0.000009438 0.000290507 -0.000272704 14 1 0.000074967 -0.000024388 0.000090726 15 1 0.000074930 0.000024317 0.000090668 16 1 -0.000009534 -0.000290473 -0.000272683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062354 RMS 0.000351489 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 = 0.066015295 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21035 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254944 -0.669210 -0.264815 2 6 0 0.091019 -1.399771 0.340260 3 6 0 -1.245293 -0.770486 -0.098516 4 6 0 -1.245104 0.770756 -0.098588 5 6 0 0.091313 1.399740 0.340296 6 6 0 1.255092 0.668953 -0.264788 7 1 0 2.054464 -1.269722 -0.682520 8 1 0 0.106080 -2.472735 0.073752 9 1 0 -1.485882 -1.128507 -1.118565 10 1 0 -1.485470 1.128744 -1.118703 11 1 0 0.106615 2.472715 0.073852 12 1 0 2.054744 1.269307 -0.682467 13 1 0 0.176656 1.356674 1.447310 14 1 0 -2.054136 1.145585 0.554683 15 1 0 -2.054333 -1.145054 0.554895 16 1 0 0.176421 -1.356793 1.447274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501519 0.000000 3 C 2.507807 1.540862 0.000000 4 C 2.889874 2.586310 1.541241 0.000000 5 C 2.449643 2.799511 2.586300 1.540860 0.000000 6 C 1.338163 2.449647 2.889906 2.507782 1.501519 7 H 1.083663 2.217681 3.388023 3.923223 3.467873 8 H 2.164999 1.105669 2.180261 3.517901 3.881665 9 H 2.907228 2.165266 1.107504 2.169223 3.317808 10 H 3.386980 3.317723 2.169226 1.107504 2.165262 11 H 3.362298 3.881671 3.517914 2.180263 1.105668 12 H 2.138214 3.467877 3.923264 3.387989 2.217684 13 H 2.863265 2.971681 2.989368 2.180482 1.111134 14 H 3.862003 3.335642 2.179959 1.105347 2.171061 15 H 3.442335 2.171056 1.105347 2.179958 3.335540 16 H 2.137108 1.111134 2.180479 2.989462 2.971719 6 7 8 9 10 6 C 0.000000 7 H 2.138214 0.000000 8 H 3.362297 2.411512 0.000000 9 H 3.387143 3.569892 2.400607 0.000000 10 H 2.907105 4.298143 4.114077 2.257252 0.000000 11 H 2.165002 4.286263 4.945450 4.114208 2.400663 12 H 1.083662 2.539029 4.286262 4.298341 3.569759 13 H 2.137116 3.867855 4.068908 3.940035 3.065785 14 H 3.442340 4.923919 4.241470 2.879960 1.767451 15 H 3.861968 4.292896 2.581011 1.767450 2.880051 16 H 2.863274 2.840889 1.771111 3.065762 3.940052 11 12 13 14 15 11 H 0.000000 12 H 2.411518 0.000000 13 H 1.771112 2.840916 0.000000 14 H 2.580953 4.292871 2.412006 0.000000 15 H 4.241386 4.923893 3.468770 2.290640 0.000000 16 H 4.068942 3.867855 2.713467 3.469005 2.411936 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296617 4.6038778 2.6098709 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376718571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165851270123E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135106 -0.000085685 0.000405896 2 6 -0.000013810 -0.000482610 -0.000597346 3 6 -0.000086631 -0.000060548 0.000298373 4 6 -0.000086719 0.000060611 0.000298513 5 6 -0.000013716 0.000482643 -0.000597381 6 6 0.000135088 0.000085598 0.000405805 7 1 -0.000016739 0.000045916 0.000131007 8 1 -0.000009907 0.000206408 -0.000126929 9 1 -0.000058712 0.000022309 0.000102816 10 1 -0.000058751 -0.000022291 0.000102883 11 1 -0.000009955 -0.000206417 -0.000126946 12 1 -0.000016740 -0.000045908 0.000130980 13 1 -0.000012932 0.000177268 -0.000252976 14 1 0.000063723 -0.000018471 0.000039144 15 1 0.000063687 0.000018425 0.000039127 16 1 -0.000012991 -0.000177246 -0.000252965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597381 RMS 0.000211632 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 = 0.109158421 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.47169 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258555 -0.669048 -0.256918 2 6 0 0.090083 -1.408502 0.326684 3 6 0 -1.247811 -0.770318 -0.092364 4 6 0 -1.247624 0.770588 -0.092435 5 6 0 0.090379 1.408471 0.326720 6 6 0 1.258702 0.668790 -0.256893 7 1 0 2.068542 -1.266613 -0.659730 8 1 0 0.103304 -2.474485 0.031601 9 1 0 -1.504848 -1.126478 -1.109224 10 1 0 -1.504442 1.126722 -1.109360 11 1 0 0.103841 2.474468 0.031700 12 1 0 2.068820 1.266193 -0.659681 13 1 0 0.177173 1.395384 1.434493 14 1 0 -2.048840 1.143669 0.571898 15 1 0 -2.049035 -1.143142 0.572103 16 1 0 0.176927 -1.395502 1.434456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500903 0.000000 3 C 2.513802 1.540402 0.000000 4 C 2.894916 2.591053 1.540906 0.000000 5 C 2.453844 2.816973 2.591042 1.540401 0.000000 6 C 1.337838 2.453849 2.894945 2.513778 1.500903 7 H 1.084168 2.215276 3.400942 3.933061 3.470200 8 H 2.162741 1.106150 2.178317 3.517228 3.894176 9 H 2.927809 2.164527 1.107665 2.167691 3.321543 10 H 3.403762 3.321459 2.167694 1.107666 2.164523 11 H 3.361303 3.894183 3.517241 2.178319 1.106150 12 H 2.136330 3.470203 3.933098 3.400910 2.215278 13 H 2.879607 3.016057 3.008676 2.179891 1.111246 14 H 3.861572 3.338966 2.178586 1.105655 2.169444 15 H 3.442701 2.169440 1.105656 2.178586 3.338867 16 H 2.135041 1.111247 2.179888 3.008769 3.016096 6 7 8 9 10 6 C 0.000000 7 H 2.136329 0.000000 8 H 3.361301 2.408122 0.000000 9 H 3.403919 3.604275 2.388463 0.000000 10 H 2.927690 4.323937 4.105524 2.253200 0.000000 11 H 2.162744 4.281800 4.948952 4.105655 2.388517 12 H 1.084168 2.532806 4.281798 4.324126 3.604146 13 H 2.135048 3.879339 4.116970 3.957206 3.061241 14 H 3.442708 4.927393 4.244371 2.876746 1.767281 15 H 3.861535 4.299662 2.587891 1.767280 2.876835 16 H 2.879618 2.824966 1.771335 3.061217 3.957223 11 12 13 14 15 11 H 0.000000 12 H 2.408127 0.000000 13 H 1.771335 2.824993 0.000000 14 H 2.587832 4.299642 2.400534 0.000000 15 H 4.244292 4.927364 3.484799 2.286811 0.000000 16 H 4.117005 3.879342 2.790886 3.485030 2.400467 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174341 4.6014129 2.5921968 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309430847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175961874680E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011230 -0.000093018 0.000175731 2 6 0.000016434 -0.000211548 -0.000190388 3 6 0.000001450 -0.000068602 0.000115858 4 6 0.000001444 0.000068620 0.000115843 5 6 0.000016459 0.000211537 -0.000190378 6 6 0.000011241 0.000092994 0.000175719 7 1 -0.000055116 0.000036454 0.000072265 8 1 -0.000001777 0.000219738 -0.000015149 9 1 -0.000008375 0.000016732 0.000080579 10 1 -0.000008384 -0.000016735 0.000080602 11 1 -0.000001829 -0.000219732 -0.000015159 12 1 -0.000055112 -0.000036433 0.000072252 13 1 -0.000015866 0.000075308 -0.000233878 14 1 0.000052055 -0.000013429 -0.000005008 15 1 0.000052040 0.000013409 -0.000005002 16 1 -0.000015893 -0.000075294 -0.000233889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233889 RMS 0.000105582 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 = 0.227959313 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73304 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231857 -0.711507 -0.278594 2 6 0 0.370160 -1.415168 0.518467 3 6 0 -1.499335 -0.683413 -0.256153 4 6 0 -1.499176 0.683736 -0.256302 5 6 0 0.370495 1.415067 0.518589 6 6 0 1.231998 0.711273 -0.278593 7 1 0 1.814425 -1.220357 -1.046566 8 1 0 0.244352 -2.483895 0.408531 9 1 0 -1.309604 -1.245782 -1.162863 10 1 0 -1.309141 1.245799 -1.163129 11 1 0 0.244846 2.483810 0.408658 12 1 0 1.814600 1.220041 -1.046587 13 1 0 0.024410 1.036271 1.475602 14 1 0 -2.000271 1.249976 0.519226 15 1 0 -2.000523 -1.249314 0.519574 16 1 0 0.024119 -1.036419 1.475553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368564 0.000000 3 C 2.731429 2.151863 0.000000 4 C 3.066878 2.915490 1.367149 0.000000 5 C 2.428943 2.830235 2.915494 2.151969 0.000000 6 C 1.422780 2.428954 3.066893 2.731404 1.368580 7 H 1.089998 2.138500 3.448778 3.902569 3.388231 8 H 2.142118 1.081708 2.593065 3.676382 3.902554 9 H 2.743430 2.382681 1.083689 2.140288 3.567931 10 H 3.327179 3.567712 2.140243 1.083681 2.382857 11 H 3.414169 3.902536 3.676335 2.593077 1.081704 12 H 2.158768 3.388233 3.902575 3.448664 2.138516 13 H 2.754970 2.654280 2.877166 2.333471 1.085880 14 H 3.864011 3.566782 2.142461 1.083129 2.376507 15 H 3.372624 2.376478 1.083137 2.142432 3.566602 16 H 2.154352 1.085914 2.333310 2.877271 2.654344 6 7 8 9 10 6 C 0.000000 7 H 2.158750 0.000000 8 H 3.414188 2.485753 0.000000 9 H 3.327422 3.126296 2.533176 0.000000 10 H 2.743266 3.981480 4.335214 2.491582 0.000000 11 H 2.142117 4.278096 4.967705 4.335418 2.533389 12 H 1.089993 2.440399 4.278106 3.981766 3.126021 13 H 2.154319 3.828558 3.684913 3.734817 2.963977 14 H 3.372577 4.806886 4.358024 3.087921 1.818790 15 H 3.863956 4.124010 2.564368 1.818784 3.087894 16 H 2.755073 3.098405 1.811691 2.963763 3.734803 11 12 13 14 15 11 H 0.000000 12 H 2.485754 0.000000 13 H 1.811720 3.098385 0.000000 14 H 2.564200 4.123822 2.249368 0.000000 15 H 4.357774 4.806843 3.199725 2.499290 0.000000 16 H 3.684969 3.828659 2.072691 3.200050 2.249088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833584 3.8275992 2.4374528 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9262300261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000870 -0.000002 -0.002919 Rot= 0.999999 0.000001 0.001454 0.000000 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111877905759 A.U. after 17 cycles NFock= 16 Conv=0.95D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.67D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118674 -0.002566045 0.000600503 2 6 0.010071879 -0.003819782 0.003850199 3 6 -0.010457869 0.002405555 -0.004161222 4 6 -0.010444520 -0.002410338 -0.004164600 5 6 0.010080563 0.003809656 0.003812861 6 6 -0.000129698 0.002574457 0.000622018 7 1 -0.000236505 0.000163601 -0.000296662 8 1 0.000417908 -0.000215657 0.000280993 9 1 0.000363845 -0.000020413 0.000291295 10 1 0.000361488 0.000027590 0.000289702 11 1 0.000418911 0.000216759 0.000286360 12 1 -0.000235152 -0.000164639 -0.000295914 13 1 -0.000506690 -0.000061475 -0.000611738 14 1 0.000458175 0.000020756 0.000061860 15 1 0.000455661 -0.000021868 0.000059356 16 1 -0.000499324 0.000061843 -0.000625010 ------------------------------------------------------------------- Cartesian Forces: Max 0.010457869 RMS 0.003364370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000023519 at pt 19 Maximum DWI gradient std dev = 0.034458281 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231310 -0.716157 -0.277229 2 6 0 0.387314 -1.421251 0.524211 3 6 0 -1.516663 -0.678382 -0.263029 4 6 0 -1.516485 0.678705 -0.263177 5 6 0 0.387640 1.421144 0.524309 6 6 0 1.231450 0.715923 -0.277208 7 1 0 1.810596 -1.217775 -1.052635 8 1 0 0.253689 -2.488661 0.414247 9 1 0 -1.302905 -1.247842 -1.159688 10 1 0 -1.302479 1.247911 -1.159937 11 1 0 0.254211 2.488584 0.414419 12 1 0 1.810795 1.217453 -1.052627 13 1 0 0.014114 1.034319 1.467352 14 1 0 -1.993658 1.252042 0.521873 15 1 0 -1.993954 -1.251402 0.522181 16 1 0 0.013875 -1.034429 1.467290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360806 0.000000 3 C 2.748268 2.190143 0.000000 4 C 3.081593 2.941810 1.357087 0.000000 5 C 2.433577 2.842395 2.941815 2.190215 0.000000 6 C 1.432080 2.433588 3.081624 2.748223 1.360802 7 H 1.090160 2.133912 3.461946 3.910160 3.387543 8 H 2.139077 1.081348 2.621061 3.691156 3.913647 9 H 2.735630 2.392160 1.083501 2.135634 3.580122 10 H 3.325179 3.579969 2.135631 1.083500 2.392320 11 H 3.421032 3.913641 3.691152 2.621100 1.081346 12 H 2.162381 3.387547 3.910195 3.461831 2.133915 13 H 2.754867 2.656806 2.875907 2.337504 1.085580 14 H 3.861708 3.579878 2.137786 1.082918 2.387296 15 H 3.365690 2.387319 1.082920 2.137775 3.579734 16 H 2.150997 1.085581 2.337374 2.875995 2.656831 6 7 8 9 10 6 C 0.000000 7 H 2.162379 0.000000 8 H 3.421036 2.488143 0.000000 9 H 3.325372 3.115486 2.537694 0.000000 10 H 2.735510 3.972701 4.343004 2.495754 0.000000 11 H 2.139082 4.279215 4.977246 4.343191 2.537941 12 H 1.090160 2.435227 4.279203 3.972943 3.115272 13 H 2.150993 3.827480 3.684809 3.720771 2.946470 14 H 3.365602 4.801189 4.365205 3.090988 1.818304 15 H 3.861687 4.117740 2.567949 1.818308 3.090991 16 H 2.754904 3.100297 1.811409 2.946263 3.720777 11 12 13 14 15 11 H 0.000000 12 H 2.488163 0.000000 13 H 1.811409 3.100306 0.000000 14 H 2.567781 4.117537 2.229907 0.000000 15 H 4.365016 4.801186 3.185939 2.503444 0.000000 16 H 3.684823 3.827516 2.068748 3.186212 2.229728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3605754 3.7814026 2.4150452 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7315920000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000347 0.000001 -0.000117 Rot= 1.000000 -0.000001 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109543816966 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035180 -0.003475344 0.000853175 2 6 0.015324800 -0.005887923 0.005791656 3 6 -0.016026918 0.003382005 -0.006365371 4 6 -0.016021188 -0.003377912 -0.006362421 5 6 0.015318288 0.005885077 0.005788334 6 6 -0.000032337 0.003473156 0.000857243 7 1 -0.000278001 0.000218988 -0.000431242 8 1 0.000833052 -0.000402675 0.000506087 9 1 0.000378826 -0.000084700 0.000285451 10 1 0.000377934 0.000085191 0.000285578 11 1 0.000833793 0.000402753 0.000506050 12 1 -0.000277137 -0.000218795 -0.000430195 13 1 -0.000633143 -0.000050363 -0.000722519 14 1 0.000435569 0.000087524 0.000080483 15 1 0.000434164 -0.000088220 0.000079583 16 1 -0.000632523 0.000051238 -0.000721892 ------------------------------------------------------------------- Cartesian Forces: Max 0.016026918 RMS 0.005112095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017212 at pt 45 Maximum DWI gradient std dev = 0.020762184 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.52232 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231292 -0.719940 -0.276263 2 6 0 0.404278 -1.427737 0.530447 3 6 0 -1.534388 -0.674551 -0.270051 4 6 0 -1.534206 0.674879 -0.270196 5 6 0 0.404599 1.427626 0.530542 6 6 0 1.231434 0.719705 -0.276239 7 1 0 1.807573 -1.215200 -1.058240 8 1 0 0.265971 -2.494290 0.421334 9 1 0 -1.298901 -1.249628 -1.157434 10 1 0 -1.298483 1.249700 -1.157681 11 1 0 0.266499 2.494212 0.421503 12 1 0 1.807781 1.214880 -1.058220 13 1 0 0.006270 1.033683 1.460088 14 1 0 -1.989819 1.253845 0.523239 15 1 0 -1.990128 -1.253210 0.523537 16 1 0 0.006036 -1.033785 1.460028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354883 0.000000 3 C 2.766059 2.228567 0.000000 4 C 3.097343 2.969805 1.349429 0.000000 5 C 2.438523 2.855363 2.969809 2.228626 0.000000 6 C 1.439646 2.438532 3.097380 2.766010 1.354881 7 H 1.090353 2.130336 3.475953 3.919298 3.387786 8 H 2.137007 1.081004 2.651557 3.709782 3.925884 9 H 2.731100 2.404471 1.083336 2.132202 3.594281 10 H 3.325078 3.594139 2.132200 1.083335 2.404630 11 H 3.427605 3.925880 3.709784 2.651595 1.081003 12 H 2.165024 3.387788 3.919344 3.475840 2.130340 13 H 2.755139 2.661058 2.878380 2.344289 1.085317 14 H 3.861423 3.594807 2.134347 1.082739 2.400727 15 H 3.361786 2.400768 1.082741 2.134339 3.594669 16 H 2.148128 1.085318 2.344169 2.878463 2.661078 6 7 8 9 10 6 C 0.000000 7 H 2.165022 0.000000 8 H 3.427607 2.490330 0.000000 9 H 3.325263 3.108248 2.547649 0.000000 10 H 2.730992 3.966510 4.354108 2.499327 0.000000 11 H 2.137011 4.280688 4.988501 4.354291 2.547901 12 H 1.090353 2.430081 4.280677 3.966751 3.108051 13 H 2.148125 3.826767 3.686875 3.710580 2.932876 14 H 3.361687 4.797650 4.375784 3.093446 1.817541 15 H 3.861412 4.114122 2.576957 1.817545 3.093449 16 H 2.755168 3.101631 1.810946 2.932670 3.710589 11 12 13 14 15 11 H 0.000000 12 H 2.490346 0.000000 13 H 1.810945 3.101637 0.000000 14 H 2.576787 4.113915 2.215971 0.000000 15 H 4.375608 4.797660 3.176888 2.507055 0.000000 16 H 3.686887 3.826794 2.067468 3.177147 2.215815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352095 3.7317588 2.3908560 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4979555277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106580351254 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.26D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420989 -0.003233345 0.000643811 2 6 0.017288821 -0.007004169 0.006928218 3 6 -0.018585617 0.002847280 -0.007356734 4 6 -0.018580865 -0.002842433 -0.007354405 5 6 0.017284574 0.006999945 0.006925064 6 6 0.000422753 0.003232086 0.000647778 7 1 -0.000230361 0.000234502 -0.000448815 8 1 0.001226115 -0.000539100 0.000697972 9 1 0.000178471 -0.000094374 0.000199630 10 1 0.000177794 0.000094716 0.000199648 11 1 0.001226490 0.000538916 0.000697725 12 1 -0.000229677 -0.000234339 -0.000447946 13 1 -0.000504931 0.000056487 -0.000664026 14 1 0.000205460 0.000098868 -0.000001616 15 1 0.000204400 -0.000099154 -0.000002380 16 1 -0.000504416 -0.000055885 -0.000663924 ------------------------------------------------------------------- Cartesian Forces: Max 0.018585617 RMS 0.005837516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010752 at pt 45 Maximum DWI gradient std dev = 0.011158025 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78350 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231759 -0.722936 -0.275648 2 6 0 0.420978 -1.434481 0.537047 3 6 0 -1.552386 -0.671812 -0.277156 4 6 0 -1.552199 0.672145 -0.277300 5 6 0 0.421295 1.434366 0.537139 6 6 0 1.231903 0.722700 -0.275620 7 1 0 1.805461 -1.212710 -1.063253 8 1 0 0.281472 -2.500742 0.429823 9 1 0 -1.297942 -1.251126 -1.156286 10 1 0 -1.297531 1.251201 -1.156533 11 1 0 0.282003 2.500662 0.429989 12 1 0 1.805676 1.212392 -1.063224 13 1 0 0.001134 1.034568 1.454170 14 1 0 -1.989149 1.255374 0.523209 15 1 0 -1.989469 -1.254741 0.523499 16 1 0 0.000905 -1.034664 1.454110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350604 0.000000 3 C 2.784614 2.266882 0.000000 4 C 3.113949 2.999077 1.343958 0.000000 5 C 2.443650 2.868846 2.999080 2.266930 0.000000 6 C 1.445636 2.443656 3.113989 2.784561 1.350603 7 H 1.090566 2.127659 3.490795 3.929922 3.388831 8 H 2.135726 1.080682 2.684742 3.732237 3.939053 9 H 2.730182 2.419852 1.083151 2.129844 3.610448 10 H 3.327233 3.610314 2.129844 1.083149 2.420008 11 H 3.433881 3.939050 3.732242 2.684777 1.080681 12 H 2.166830 3.388833 3.929975 3.490684 2.127662 13 H 2.755999 2.667131 2.884900 2.354184 1.085043 14 H 3.863435 3.611679 2.131993 1.082541 2.417121 15 H 3.361214 2.417177 1.082541 2.131988 3.611546 16 H 2.145749 1.085044 2.354072 2.884980 2.667147 6 7 8 9 10 6 C 0.000000 7 H 2.166829 0.000000 8 H 3.433882 2.492156 0.000000 9 H 3.327413 3.105035 2.563559 0.000000 10 H 2.730083 3.963347 4.368850 2.502327 0.000000 11 H 2.135729 4.282502 5.001404 4.369028 2.563812 12 H 1.090566 2.425102 4.282493 3.963588 3.104852 13 H 2.145746 3.826653 3.691381 3.704926 2.923907 14 H 3.361108 4.796600 4.390086 3.095321 1.816559 15 H 3.863431 4.113519 2.592001 1.816563 3.095323 16 H 2.756021 3.102457 1.810323 2.923701 3.704939 11 12 13 14 15 11 H 0.000000 12 H 2.492168 0.000000 13 H 1.810322 3.102462 0.000000 14 H 2.591827 4.113310 2.208318 0.000000 15 H 4.389918 4.796620 3.173261 2.510115 0.000000 16 H 3.691391 3.826674 2.069232 3.173510 2.208180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078592 3.6792446 2.3651982 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2276488605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103397800378 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.20D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000808210 -0.002655244 0.000421793 2 6 0.017519434 -0.007288412 0.007297569 3 6 -0.019262172 0.002091116 -0.007595289 4 6 -0.019258334 -0.002086016 -0.007593426 5 6 0.017516222 0.007283975 0.007295299 6 6 0.000809649 0.002654157 0.000425024 7 1 -0.000155501 0.000227766 -0.000408300 8 1 0.001538460 -0.000615825 0.000828300 9 1 -0.000078092 -0.000087229 0.000088079 10 1 -0.000078567 0.000087492 0.000088037 11 1 0.001538652 0.000615490 0.000827980 12 1 -0.000154943 -0.000227615 -0.000407579 13 1 -0.000293839 0.000181205 -0.000528444 14 1 -0.000077400 0.000093369 -0.000105042 15 1 -0.000078265 -0.000093468 -0.000105597 16 1 -0.000293514 -0.000180762 -0.000528403 ------------------------------------------------------------------- Cartesian Forces: Max 0.019262172 RMS 0.005979812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006168 at pt 34 Maximum DWI gradient std dev = 0.007658080 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04471 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232576 -0.725297 -0.275252 2 6 0 0.437403 -1.441261 0.543810 3 6 0 -1.570498 -0.669864 -0.284276 4 6 0 -1.570309 0.670201 -0.284418 5 6 0 0.437717 1.441142 0.543901 6 6 0 1.232721 0.725060 -0.275221 7 1 0 1.804179 -1.210317 -1.067635 8 1 0 0.299977 -2.507792 0.439470 9 1 0 -1.299857 -1.252375 -1.156199 10 1 0 -1.299450 1.252452 -1.156446 11 1 0 0.300509 2.507707 0.439632 12 1 0 1.804399 1.210000 -1.067599 13 1 0 -0.001486 1.036887 1.449653 14 1 0 -1.991477 1.256669 0.521890 15 1 0 -1.991806 -1.256035 0.522174 16 1 0 -0.001712 -1.036978 1.449594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347504 0.000000 3 C 2.803637 2.304875 0.000000 4 C 3.131080 3.029050 1.340065 0.000000 5 C 2.448728 2.882403 3.029051 2.304914 0.000000 6 C 1.450356 2.448732 3.131123 2.803582 1.347504 7 H 1.090800 2.125598 3.506306 3.941693 3.390354 8 H 2.134914 1.080399 2.720380 3.757875 3.952715 9 H 2.732599 2.437987 1.082966 2.128249 3.628296 10 H 3.331539 3.628170 2.128249 1.082965 2.438142 11 H 3.439785 3.952714 3.757881 2.720411 1.080398 12 H 2.167987 3.390354 3.941753 3.506196 2.125601 13 H 2.757444 2.674769 2.895049 2.366996 1.084762 14 H 3.867576 3.630256 2.130411 1.082340 2.436288 15 H 3.363660 2.436356 1.082340 2.130408 3.630126 16 H 2.143759 1.084763 2.366890 2.895126 2.674781 6 7 8 9 10 6 C 0.000000 7 H 2.167986 0.000000 8 H 3.439786 2.493477 0.000000 9 H 3.331714 3.105583 2.584898 0.000000 10 H 2.732507 3.963033 4.386861 2.504826 0.000000 11 H 2.134916 4.284458 5.015500 4.387034 2.585150 12 H 1.090800 2.420317 4.284451 3.963274 3.105411 13 H 2.143757 3.827151 3.698121 3.703640 2.919407 14 H 3.363547 4.797875 4.407802 3.096711 1.815415 15 H 3.867577 4.115712 2.612662 1.815418 3.096712 16 H 2.757461 3.102858 1.809603 2.919201 3.703655 11 12 13 14 15 11 H 0.000000 12 H 2.493486 0.000000 13 H 1.809602 3.102861 0.000000 14 H 2.612483 4.115499 2.206607 0.000000 15 H 4.407639 4.797904 3.174757 2.512704 0.000000 16 H 3.698129 3.827167 2.073864 3.174999 2.206483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797100 3.6249455 2.3386652 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9306778104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100217629611 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.72D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001064211 -0.002058307 0.000275332 2 6 0.016867214 -0.007044004 0.007167591 3 6 -0.018871869 0.001449996 -0.007405043 4 6 -0.018868790 -0.001444998 -0.007403624 5 6 0.016864822 0.007039679 0.007165903 6 6 0.001065367 0.002057366 0.000277966 7 1 -0.000082712 0.000211535 -0.000345928 8 1 0.001750754 -0.000639162 0.000895911 9 1 -0.000309744 -0.000074234 -0.000014587 10 1 -0.000310074 0.000074471 -0.000014648 11 1 0.001750842 0.000638744 0.000895601 12 1 -0.000082260 -0.000211409 -0.000345338 13 1 -0.000087782 0.000289258 -0.000377889 14 1 -0.000330852 0.000081845 -0.000196478 15 1 -0.000331571 -0.000081820 -0.000196889 16 1 -0.000087557 -0.000288959 -0.000377879 ------------------------------------------------------------------- Cartesian Forces: Max 0.018871869 RMS 0.005805184 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= -0.0001494319 Current lowest Hessian eigenvalue = 0.0000209689 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003507 at pt 34 Maximum DWI gradient std dev = 0.005491917 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30594 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233651 -0.727157 -0.274975 2 6 0 0.453564 -1.447925 0.550600 3 6 0 -1.588634 -0.668463 -0.291366 4 6 0 -1.588442 0.668806 -0.291507 5 6 0 0.453876 1.447802 0.550690 6 6 0 1.233797 0.726919 -0.274942 7 1 0 1.803613 -1.208016 -1.071411 8 1 0 0.321121 -2.515206 0.449986 9 1 0 -1.304304 -1.253413 -1.157061 10 1 0 -1.303900 1.253493 -1.157309 11 1 0 0.321654 2.515116 0.450145 12 1 0 1.803839 1.207700 -1.071369 13 1 0 -0.001915 1.040470 1.446466 14 1 0 -1.996479 1.257770 0.519458 15 1 0 -1.996815 -1.257136 0.519737 16 1 0 -0.002139 -1.040559 1.446407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345220 0.000000 3 C 2.822942 2.342442 0.000000 4 C 3.148522 3.059327 1.337270 0.000000 5 C 2.453612 2.895726 3.059327 2.342475 0.000000 6 C 1.454076 2.453616 3.148567 2.822886 1.345220 7 H 1.091052 2.123938 3.522346 3.954333 3.392104 8 H 2.134338 1.080164 2.758119 3.786050 3.966509 9 H 2.737926 2.458463 1.082791 2.127168 3.647488 10 H 3.337762 3.647368 2.127168 1.082791 2.458616 11 H 3.445268 3.966508 3.786055 2.758146 1.080163 12 H 2.168647 3.392104 3.954398 3.522237 2.123940 13 H 2.759436 2.683681 2.908297 2.382383 1.084472 14 H 3.873603 3.650269 2.129354 1.082144 2.457911 15 H 3.368732 2.457989 1.082144 2.129351 3.650141 16 H 2.142090 1.084473 2.382283 2.908372 2.683691 6 7 8 9 10 6 C 0.000000 7 H 2.168646 0.000000 8 H 3.445268 2.494229 0.000000 9 H 3.337934 3.109428 2.610886 0.000000 10 H 2.737839 3.965229 4.407627 2.506906 0.000000 11 H 2.134340 4.286379 5.030322 4.407796 2.611135 12 H 1.091052 2.415716 4.286374 3.965472 3.109264 13 H 2.142089 3.828228 3.706772 3.706274 2.918936 14 H 3.368614 4.801215 4.428481 3.097719 1.814174 15 H 3.873609 4.120367 2.638264 1.814177 3.097720 16 H 2.759448 3.102932 1.808849 2.918730 3.706290 11 12 13 14 15 11 H 0.000000 12 H 2.494236 0.000000 13 H 1.808849 3.102935 0.000000 14 H 2.638080 4.120152 2.210170 0.000000 15 H 4.428321 4.801250 3.180793 2.514905 0.000000 16 H 3.706778 3.828239 2.081029 3.181029 2.210058 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516290 3.5696861 2.3116948 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6156144012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971573215943E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001210163 -0.001550531 0.000204834 2 6 0.015790319 -0.006506561 0.006751104 3 6 -0.017910663 0.000987522 -0.006984642 4 6 -0.017908233 -0.000982805 -0.006983584 5 6 0.015788555 0.006502509 0.006749849 6 6 0.001211098 0.001549713 0.000206951 7 1 -0.000023404 0.000192193 -0.000281519 8 1 0.001863842 -0.000621234 0.000909603 9 1 -0.000484454 -0.000060541 -0.000095044 10 1 -0.000484679 0.000060767 -0.000095109 11 1 0.001863870 0.000620775 0.000909336 12 1 -0.000023036 -0.000192096 -0.000281043 13 1 0.000077801 0.000367014 -0.000242562 14 1 -0.000524269 0.000069322 -0.000262656 15 1 -0.000524872 -0.000069215 -0.000262962 16 1 0.000077963 -0.000366833 -0.000242557 ------------------------------------------------------------------- Cartesian Forces: Max 0.017910663 RMS 0.005466532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004118574 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56721 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234928 -0.728626 -0.274746 2 6 0 0.469487 -1.454376 0.557333 3 6 0 -1.606749 -0.667438 -0.298399 4 6 0 -1.606555 0.667785 -0.298539 5 6 0 0.469798 1.454249 0.557421 6 6 0 1.235075 0.728387 -0.274711 7 1 0 1.803644 -1.205795 -1.074647 8 1 0 0.344461 -2.522767 0.461088 9 1 0 -1.310876 -1.254278 -1.158732 10 1 0 -1.310475 1.254360 -1.158981 11 1 0 0.344994 2.522671 0.461244 12 1 0 1.803874 1.205481 -1.074599 13 1 0 -0.000520 1.045112 1.444464 14 1 0 -2.003778 1.258713 0.516111 15 1 0 -2.004121 -1.258077 0.516387 16 1 0 -0.000742 -1.045199 1.444405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343492 0.000000 3 C 2.842435 2.379560 0.000000 4 C 3.166158 3.089666 1.335223 0.000000 5 C 2.458225 2.908625 3.089665 2.379587 0.000000 6 C 1.457014 2.458227 3.166206 2.842377 1.343491 7 H 1.091315 2.122528 3.538809 3.967632 3.393910 8 H 2.133852 1.079979 2.797551 3.816166 3.980156 9 H 2.745699 2.480849 1.082633 2.126426 3.667710 10 H 3.345622 3.667595 2.126426 1.082633 2.481001 11 H 3.450304 3.980155 3.816171 2.797574 1.079978 12 H 2.168924 3.393910 3.967702 3.538702 2.122530 13 H 2.761913 2.693575 2.924102 2.399955 1.084175 14 H 3.881261 3.671456 2.128642 1.081959 2.481636 15 H 3.376041 2.481722 1.081959 2.128640 3.671330 16 H 2.140696 1.084176 2.399860 2.924176 2.693582 6 7 8 9 10 6 C 0.000000 7 H 2.168924 0.000000 8 H 3.450304 2.494416 0.000000 9 H 3.345792 3.116032 2.640648 0.000000 10 H 2.745616 3.969536 4.430590 2.508638 0.000000 11 H 2.133853 4.288133 5.045438 4.430754 2.640894 12 H 1.091315 2.411276 4.288129 3.969781 3.115875 13 H 2.140695 3.829818 3.716961 3.712258 2.921933 14 H 3.375917 4.806327 4.451612 3.098441 1.812904 15 H 3.881272 4.127130 2.668021 1.812906 3.098442 16 H 2.761922 3.102776 1.808116 2.921727 3.712276 11 12 13 14 15 11 H 0.000000 12 H 2.494420 0.000000 13 H 1.808116 3.102778 0.000000 14 H 2.667833 4.126912 2.218222 0.000000 15 H 4.451454 4.806368 3.190677 2.516790 0.000000 16 H 3.716966 3.829827 2.090311 3.190908 2.218121 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2241944 3.5140405 2.2845820 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2891168160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942789235068E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001285709 -0.001149273 0.000185482 2 6 0.014529538 -0.005835769 0.006194753 3 6 -0.016669498 0.000671788 -0.006452001 4 6 -0.016667604 -0.000667430 -0.006451225 5 6 0.014528248 0.005832055 0.006193823 6 6 0.001286474 0.001148562 0.000187156 7 1 0.000020094 0.000172588 -0.000224269 8 1 0.001890028 -0.000574947 0.000882299 9 1 -0.000598369 -0.000048029 -0.000151097 10 1 -0.000598524 0.000048245 -0.000151160 11 1 0.001890024 0.000574479 0.000882084 12 1 0.000020394 -0.000172518 -0.000223889 13 1 0.000196736 0.000412905 -0.000133347 14 1 -0.000654800 0.000057483 -0.000302522 15 1 -0.000655305 -0.000057326 -0.000302751 16 1 0.000196855 -0.000412814 -0.000133338 ------------------------------------------------------------------- Cartesian Forces: Max 0.016669498 RMS 0.005051027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003252292 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82849 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236385 -0.729790 -0.274519 2 6 0 0.485202 -1.460561 0.563965 3 6 0 -1.624840 -0.666670 -0.305365 4 6 0 -1.624644 0.667022 -0.305504 5 6 0 0.485511 1.460429 0.564053 6 6 0 1.236533 0.729550 -0.274482 7 1 0 1.804158 -1.203643 -1.077425 8 1 0 0.369535 -2.530288 0.472523 9 1 0 -1.319185 -1.254999 -1.161073 10 1 0 -1.318786 1.255083 -1.161323 11 1 0 0.370068 2.530186 0.472676 12 1 0 1.804391 1.203329 -1.077373 13 1 0 0.002373 1.050598 1.443484 14 1 0 -2.013022 1.259523 0.512035 15 1 0 -2.013371 -1.258884 0.512309 16 1 0 0.002152 -1.050684 1.443425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342147 0.000000 3 C 2.862087 2.416252 0.000000 4 C 3.183948 3.119941 1.333692 0.000000 5 C 2.462534 2.920990 3.119939 2.416274 0.000000 6 C 1.459340 2.462535 3.183997 2.862028 1.342147 7 H 1.091587 2.121277 3.555621 3.981448 3.395668 8 H 2.133376 1.079841 2.838259 3.847709 3.993451 9 H 2.755496 2.504761 1.082493 2.125904 3.688704 10 H 3.354853 3.688592 2.125904 1.082493 2.504910 11 H 3.454888 3.993451 3.847713 2.838278 1.079841 12 H 2.168906 3.395668 3.981522 3.555515 2.121278 13 H 2.764796 2.704181 2.941990 2.419354 1.083874 14 H 3.890331 3.693599 2.128156 1.081788 2.507138 15 H 3.385255 2.507232 1.081788 2.128155 3.693475 16 H 2.139540 1.083875 2.419264 2.942063 2.704186 6 7 8 9 10 6 C 0.000000 7 H 2.168906 0.000000 8 H 3.454888 2.494088 0.000000 9 H 3.355022 3.124885 2.673345 0.000000 10 H 2.755417 3.975570 4.455212 2.510082 0.000000 11 H 2.133377 4.289628 5.060474 4.455372 2.673587 12 H 1.091587 2.406972 4.289626 3.975816 3.124734 13 H 2.139540 3.831842 3.728313 3.721023 2.927848 14 H 3.385128 4.812945 4.476696 3.098955 1.811660 15 H 3.890346 4.135679 2.701165 1.811662 3.098955 16 H 2.764803 3.102468 1.807442 2.927642 3.721042 11 12 13 14 15 11 H 0.000000 12 H 2.494090 0.000000 13 H 1.807442 3.102469 0.000000 14 H 2.700973 4.135459 2.230037 0.000000 15 H 4.476540 4.812992 3.203751 2.518407 0.000000 16 H 3.728317 3.831848 2.101282 3.203978 2.229946 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977581 3.4583702 2.2575066 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9559341441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916136368481E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.66D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322390 -0.000843307 0.000194685 2 6 0.013212880 -0.005127286 0.005587246 3 6 -0.015315166 0.000459135 -0.005875521 4 6 -0.015313710 -0.000455168 -0.005874966 5 6 0.013211943 0.005123927 0.005586561 6 6 0.001323018 0.000842691 0.000195987 7 1 0.000049301 0.000153778 -0.000177169 8 1 0.001846190 -0.000511679 0.000826853 9 1 -0.000660079 -0.000037253 -0.000185541 10 1 -0.000660187 0.000037458 -0.000185602 11 1 0.001846171 0.000511221 0.000826691 12 1 0.000049545 -0.000153730 -0.000176870 13 1 0.000275428 0.000430796 -0.000050701 14 1 -0.000731409 0.000046732 -0.000320397 15 1 -0.000731830 -0.000046546 -0.000320571 16 1 0.000275515 -0.000430771 -0.000050684 ------------------------------------------------------------------- Cartesian Forces: Max 0.015315166 RMS 0.004607954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727195 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08979 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238021 -0.730713 -0.274262 2 6 0 0.500739 -1.466450 0.570477 3 6 0 -1.642920 -0.666082 -0.312260 4 6 0 -1.642722 0.666439 -0.312399 5 6 0 0.501048 1.466315 0.570563 6 6 0 1.238170 0.730473 -0.274224 7 1 0 1.805058 -1.201550 -1.079836 8 1 0 0.395888 -2.537616 0.484078 9 1 0 -1.328897 -1.255600 -1.163956 10 1 0 -1.328499 1.255687 -1.164207 11 1 0 0.396421 2.537507 0.484229 12 1 0 1.805294 1.201236 -1.079779 13 1 0 0.006511 1.056725 1.443376 14 1 0 -2.023918 1.260216 0.507387 15 1 0 -2.024273 -1.259574 0.507658 16 1 0 0.006292 -1.056811 1.443317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341073 0.000000 3 C 2.881916 2.452568 0.000000 4 C 3.201901 3.150097 1.332520 0.000000 5 C 2.466535 2.932766 3.150094 2.452585 0.000000 6 C 1.461187 2.466536 3.201951 2.881856 1.341073 7 H 1.091864 2.120130 3.572736 3.995688 3.397317 8 H 2.132877 1.079747 2.879849 3.880241 4.006245 9 H 2.766971 2.529878 1.082371 2.125527 3.710266 10 H 3.365236 3.710158 2.125528 1.082371 2.530026 11 H 3.459027 4.006245 3.880243 2.879864 1.079747 12 H 2.168660 3.397317 3.995765 3.572631 2.120131 13 H 2.768002 2.715258 2.961578 2.440295 1.083574 14 H 3.900644 3.716529 2.127817 1.081633 2.534151 15 H 3.396123 2.534251 1.081633 2.127816 3.716406 16 H 2.138592 1.083574 2.440209 2.961651 2.715262 6 7 8 9 10 6 C 0.000000 7 H 2.168660 0.000000 8 H 3.459027 2.493323 0.000000 9 H 3.365403 3.135549 2.708222 0.000000 10 H 2.766895 3.983002 4.481015 2.511286 0.000000 11 H 2.132877 4.290816 5.075123 4.481171 2.708460 12 H 1.091864 2.402786 4.290814 3.983250 3.135403 13 H 2.138591 3.834211 3.740475 3.732069 2.936209 14 H 3.395992 4.820853 4.503280 3.099318 1.810484 15 H 3.900662 4.145754 2.736991 1.810486 3.099318 16 H 2.768006 3.102065 1.806850 2.936004 3.732090 11 12 13 14 15 11 H 0.000000 12 H 2.493324 0.000000 13 H 1.806850 3.102066 0.000000 14 H 2.736795 4.145532 2.245023 0.000000 15 H 4.503125 4.820905 3.219456 2.519791 0.000000 16 H 3.740478 3.834214 2.113536 3.219679 2.244942 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725236 3.4028834 2.2305682 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6192951734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891746677927E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.29D-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 0.001340318 -0.000614855 0.000217125 2 6 0.011908666 -0.004433361 0.004978045 3 6 -0.013941918 0.000315313 -0.005294270 4 6 -0.013940805 -0.000311733 -0.005293886 5 6 0.011907994 0.004430347 0.004977547 6 6 0.001340835 0.000614318 0.000218118 7 1 0.000066994 0.000136040 -0.000140141 8 1 0.001749728 -0.000440436 0.000754113 9 1 -0.000681674 -0.000028292 -0.000202799 10 1 -0.000681753 0.000028483 -0.000202856 11 1 0.001749704 0.000440006 0.000753998 12 1 0.000067192 -0.000136009 -0.000139906 13 1 0.000323706 0.000426269 0.000009392 14 1 -0.000766203 0.000037162 -0.000321883 15 1 -0.000766552 -0.000036961 -0.000322012 16 1 0.000323769 -0.000426291 0.000009415 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941918 RMS 0.004164781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442459 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35110 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239855 -0.731448 -0.273955 2 6 0 0.516125 -1.472028 0.576861 3 6 0 -1.661017 -0.665623 -0.319087 4 6 0 -1.660818 0.665984 -0.319225 5 6 0 0.516433 1.471889 0.576947 6 6 0 1.240004 0.731207 -0.273916 7 1 0 1.806261 -1.199511 -1.081961 8 1 0 0.423089 -2.544626 0.495578 9 1 0 -1.339745 -1.256099 -1.167273 10 1 0 -1.339348 1.256190 -1.167524 11 1 0 0.423622 2.544511 0.495727 12 1 0 1.806500 1.199198 -1.081901 13 1 0 0.011724 1.063302 1.444021 14 1 0 -2.036238 1.260804 0.502286 15 1 0 -2.036598 -1.260159 0.502555 16 1 0 0.011505 -1.063389 1.443962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340198 0.000000 3 C 2.901970 2.488566 0.000000 4 C 3.220058 3.180118 1.331607 0.000000 5 C 2.470236 2.943917 3.180114 2.488580 0.000000 6 C 1.462655 2.470236 3.220109 2.901910 1.340198 7 H 1.092141 2.119057 3.590129 4.010296 3.398824 8 H 2.132347 1.079690 2.921957 3.913387 4.018424 9 H 2.779858 2.555950 1.082266 2.125248 3.732241 10 H 3.376605 3.732135 2.125248 1.082265 2.556097 11 H 3.462738 4.018424 3.913388 2.921969 1.079690 12 H 2.168238 3.398824 4.010376 3.590026 2.119058 13 H 2.771439 2.726589 2.982581 2.462579 1.083278 14 H 3.912084 3.740119 2.127572 1.081495 2.562472 15 H 3.408467 2.562578 1.081494 2.127571 3.739998 16 H 2.137818 1.083278 2.462497 2.982654 2.726591 6 7 8 9 10 6 C 0.000000 7 H 2.168238 0.000000 8 H 3.462738 2.492213 0.000000 9 H 3.376771 3.147670 2.744624 0.000000 10 H 2.779784 3.991571 4.507582 2.512289 0.000000 11 H 2.132347 4.291677 5.089138 4.507735 2.744858 12 H 1.092141 2.398709 4.291676 3.991820 3.147529 13 H 2.137818 3.836830 3.753121 3.744990 2.946654 14 H 3.408332 4.829885 4.530964 3.099570 1.809404 15 H 3.912106 4.157154 2.774882 1.809406 3.099570 16 H 2.771442 3.101607 1.806350 2.946449 3.745011 11 12 13 14 15 11 H 0.000000 12 H 2.492214 0.000000 13 H 1.806350 3.101607 0.000000 14 H 2.774682 4.156931 2.262746 0.000000 15 H 4.530811 4.829942 3.237353 2.520963 0.000000 16 H 3.753123 3.836833 2.126691 3.237573 2.262674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486077 3.3476847 2.2038157 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2813278315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869641962259E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001350807 -0.000446676 0.000243381 2 6 0.010653025 -0.003779713 0.004393163 3 6 -0.012602257 0.000217014 -0.004730139 4 6 -0.012601410 -0.000213806 -0.004729888 5 6 0.010652544 0.003777028 0.004392806 6 6 0.001351234 0.000446203 0.000244127 7 1 0.000076001 0.000119346 -0.000111812 8 1 0.001616525 -0.000367929 0.000672423 9 1 -0.000674610 -0.000021037 -0.000207207 10 1 -0.000674668 0.000021214 -0.000207260 11 1 0.001616499 0.000367534 0.000672346 12 1 0.000076162 -0.000119328 -0.000111631 13 1 0.000350627 0.000404945 0.000051998 14 1 -0.000770433 0.000028827 -0.000312118 15 1 -0.000770719 -0.000028622 -0.000312214 16 1 0.000350673 -0.000404998 0.000052024 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602257 RMS 0.003736526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002326971 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61241 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241917 -0.732033 -0.273582 2 6 0 0.531380 -1.477280 0.583116 3 6 0 -1.679167 -0.665258 -0.325847 4 6 0 -1.678967 0.665624 -0.325985 5 6 0 0.531687 1.477137 0.583202 6 6 0 1.242067 0.731792 -0.273542 7 1 0 1.807701 -1.197529 -1.083875 8 1 0 0.450732 -2.551223 0.506877 9 1 0 -1.351523 -1.256515 -1.170933 10 1 0 -1.351127 1.256608 -1.171185 11 1 0 0.451264 2.551101 0.507025 12 1 0 1.807943 1.197216 -1.083812 13 1 0 0.017912 1.070151 1.445333 14 1 0 -2.049817 1.261294 0.496823 15 1 0 -2.050182 -1.260646 0.497091 16 1 0 0.017694 -1.070239 1.445275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339473 0.000000 3 C 2.922315 2.524305 0.000000 4 C 3.238481 3.210006 1.330883 0.000000 5 C 2.473648 2.954417 3.210001 2.524315 0.000000 6 C 1.463824 2.473648 3.238533 2.922254 1.339473 7 H 1.092416 2.118046 3.607793 4.025245 3.400176 8 H 2.131793 1.079662 2.964248 3.946820 4.029896 9 H 2.793967 2.582779 1.082176 2.125036 3.754507 10 H 3.388844 3.754404 2.125036 1.082175 2.582924 11 H 3.466043 4.029896 3.946820 2.964257 1.079662 12 H 2.167685 3.400175 4.025327 3.607691 2.118046 13 H 2.775018 2.737969 3.004797 2.486083 1.082992 14 H 3.924588 3.764281 2.127387 1.081372 2.591952 15 H 3.422175 2.592063 1.081372 2.127386 3.764162 16 H 2.137188 1.082992 2.486005 3.004870 2.737970 6 7 8 9 10 6 C 0.000000 7 H 2.167685 0.000000 8 H 3.466042 2.490852 0.000000 9 H 3.389009 3.160973 2.781984 0.000000 10 H 2.793895 4.001076 4.534553 2.513123 0.000000 11 H 2.131793 4.292216 5.102325 4.534703 2.782214 12 H 1.092416 2.394745 4.292215 4.001326 3.160836 13 H 2.137188 3.839611 3.765951 3.759464 2.958918 14 H 3.422037 4.839924 4.559401 3.099740 1.808436 15 H 3.924612 4.169736 2.814295 1.808437 3.099740 16 H 2.775020 3.101117 1.805942 2.958715 3.759488 11 12 13 14 15 11 H 0.000000 12 H 2.490852 0.000000 13 H 1.805942 3.101117 0.000000 14 H 2.814092 4.169511 2.282917 0.000000 15 H 4.559248 4.839986 3.257113 2.521940 0.000000 16 H 3.765953 3.839612 2.140390 3.257332 2.282853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260830 3.2928137 2.1772681 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9434138131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849774150327E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.55D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001359108 -0.000324186 0.000267920 2 6 0.009464649 -0.003177229 0.003845460 3 6 -0.011324838 0.000149086 -0.004194998 4 6 -0.011324195 -0.000146229 -0.004194849 5 6 0.009464304 0.003174852 0.003845209 6 6 0.001359459 0.000323763 0.000268474 7 1 0.000078879 0.000103580 -0.000090516 8 1 0.001460239 -0.000298807 0.000587857 9 1 -0.000648169 -0.000015317 -0.000202472 10 1 -0.000648213 0.000015478 -0.000202521 11 1 0.001460214 0.000298452 0.000587810 12 1 0.000079008 -0.000103570 -0.000090377 13 1 0.000363027 0.000371752 0.000081685 14 1 -0.000753150 0.000021756 -0.000295163 15 1 -0.000753383 -0.000021555 -0.000295232 16 1 0.000363060 -0.000371826 0.000081712 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324838 RMS 0.003331190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320803 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87372 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244249 -0.732499 -0.273133 2 6 0 0.546516 -1.482189 0.589244 3 6 0 -1.697406 -0.664966 -0.332546 4 6 0 -1.697205 0.665336 -0.332683 5 6 0 0.546823 1.482042 0.589329 6 6 0 1.244399 0.732257 -0.273093 7 1 0 1.809328 -1.195612 -1.085644 8 1 0 0.478434 -2.557331 0.517854 9 1 0 -1.364076 -1.256861 -1.174857 10 1 0 -1.363681 1.256957 -1.175110 11 1 0 0.478966 2.557203 0.518002 12 1 0 1.809572 1.195300 -1.085579 13 1 0 0.025033 1.077102 1.447256 14 1 0 -2.064535 1.261695 0.491065 15 1 0 -2.064904 -1.261042 0.491331 16 1 0 0.024815 -1.077192 1.447199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338865 0.000000 3 C 2.943030 2.559832 0.000000 4 C 3.257244 3.239768 1.330302 0.000000 5 C 2.476780 2.964231 3.239762 2.559839 0.000000 6 C 1.464757 2.476780 3.257297 2.942969 1.338865 7 H 1.092686 2.117090 3.625731 4.040527 3.401366 8 H 2.131231 1.079658 3.006411 3.980252 4.040584 9 H 2.809167 2.610208 1.082099 2.124870 3.776966 10 H 3.401881 3.776866 2.124870 1.082098 2.610351 11 H 3.468961 4.040584 3.980251 3.006418 1.079658 12 H 2.167041 3.401365 4.040611 3.625631 2.117090 13 H 2.778648 2.749200 3.028084 2.510745 1.082719 14 H 3.938129 3.788948 2.127237 1.081266 2.622479 15 H 3.437187 2.622595 1.081265 2.127236 3.788830 16 H 2.136674 1.082719 2.510671 3.028157 2.749202 6 7 8 9 10 6 C 0.000000 7 H 2.167041 0.000000 8 H 3.468961 2.489330 0.000000 9 H 3.402045 3.175248 2.819812 0.000000 10 H 2.809097 4.011370 4.561613 2.513818 0.000000 11 H 2.131231 4.292455 5.114534 4.561760 2.820039 12 H 1.092686 2.390912 4.292454 4.011621 3.175114 13 H 2.136673 3.842464 3.778686 3.775246 2.972823 14 H 3.437046 4.850895 4.588286 3.099848 1.807583 15 H 3.938156 4.183396 2.854756 1.807584 3.099848 16 H 2.778649 3.100613 1.805620 2.972621 3.775272 11 12 13 14 15 11 H 0.000000 12 H 2.489330 0.000000 13 H 1.805621 3.100614 0.000000 14 H 2.854551 4.183171 2.305357 0.000000 15 H 4.588134 4.850961 3.278497 2.522737 0.000000 16 H 3.778688 3.842465 2.154294 3.278714 2.305300 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050048 3.2382725 2.1509295 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6064629864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832049998883E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001366804 -0.000235510 0.000287403 2 6 0.008352852 -0.002629440 0.003340828 3 6 -0.010124612 0.000101734 -0.003694970 4 6 -0.010124121 -0.000099201 -0.003694898 5 6 0.008352602 0.002627347 0.003340658 6 6 0.001367090 0.000235123 0.000287808 7 1 0.000077648 0.000088646 -0.000074577 8 1 0.001292167 -0.000236053 0.000504746 9 1 -0.000609347 -0.000010912 -0.000191514 10 1 -0.000609380 0.000011057 -0.000191559 11 1 0.001292145 0.000235740 0.000504720 12 1 0.000077752 -0.000088643 -0.000074471 13 1 0.000365452 0.000330777 0.000101889 14 1 -0.000721170 0.000015940 -0.000273965 15 1 -0.000721356 -0.000015746 -0.000274013 16 1 0.000365475 -0.000330863 0.000101915 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124612 RMS 0.002952864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372604 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13504 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246899 -0.732872 -0.272601 2 6 0 0.561537 -1.486733 0.595244 3 6 0 -1.715770 -0.664727 -0.339183 4 6 0 -1.715569 0.665103 -0.339320 5 6 0 0.561844 1.486582 0.595328 6 6 0 1.247050 0.732629 -0.272560 7 1 0 1.811105 -1.193776 -1.087322 8 1 0 0.505836 -2.562893 0.528410 9 1 0 -1.377284 -1.257149 -1.178981 10 1 0 -1.376890 1.257248 -1.179235 11 1 0 0.506368 2.562758 0.528558 12 1 0 1.811351 1.193463 -1.087254 13 1 0 0.033078 1.083987 1.449759 14 1 0 -2.080306 1.262014 0.485060 15 1 0 -2.080678 -1.261357 0.485325 16 1 0 0.032861 -1.084079 1.449702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338351 0.000000 3 C 2.964201 2.595183 0.000000 4 C 3.276431 3.269406 1.329830 0.000000 5 C 2.479633 2.973315 3.269399 2.595189 0.000000 6 C 1.465500 2.479633 3.276484 2.964140 1.338351 7 H 1.092946 2.116193 3.643961 4.056151 3.402395 8 H 2.130674 1.079671 3.048161 4.013422 4.050416 9 H 2.825372 2.638107 1.082033 2.124739 3.799533 10 H 3.415674 3.799435 2.124739 1.082033 2.638249 11 H 3.471515 4.050416 4.013420 3.048165 1.079671 12 H 2.166341 3.402394 4.056238 3.643862 2.116193 13 H 2.782241 2.760085 3.052342 2.536540 1.082464 14 H 3.952709 3.814064 2.127109 1.081175 2.653968 15 H 3.453479 2.654087 1.081174 2.127108 3.813947 16 H 2.136250 1.082464 2.536470 3.052416 2.760086 6 7 8 9 10 6 C 0.000000 7 H 2.166341 0.000000 8 H 3.471515 2.487730 0.000000 9 H 3.415837 3.190336 2.857673 0.000000 10 H 2.825304 4.022347 4.588484 2.514397 0.000000 11 H 2.130674 4.292430 5.125651 4.588630 2.857897 12 H 1.092946 2.387239 4.292430 4.022599 3.190205 13 H 2.136250 3.845305 3.791058 3.792138 2.988250 14 H 3.453336 4.862753 4.617350 3.099911 1.806846 15 H 3.952738 4.198067 2.895844 1.806846 3.099911 16 H 2.782241 3.100109 1.805374 2.988049 3.792165 11 12 13 14 15 11 H 0.000000 12 H 2.487730 0.000000 13 H 1.805375 3.100109 0.000000 14 H 2.895637 4.197841 2.329964 0.000000 15 H 4.617200 4.862822 3.301324 2.523370 0.000000 16 H 3.791060 3.845305 2.168066 3.301539 2.329915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854273 3.1840455 2.1247988 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2711177655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000335 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816346883414E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001373003 -0.000171468 0.000299857 2 6 0.007322023 -0.002136573 0.002881454 3 6 -0.009008567 0.000068573 -0.003232853 4 6 -0.009008192 -0.000066336 -0.003232840 5 6 0.007321841 0.002134745 0.002881348 6 6 0.001373228 0.000171106 0.000300147 7 1 0.000073974 0.000074511 -0.000062506 8 1 0.001121491 -0.000181362 0.000426163 9 1 -0.000563232 -0.000007585 -0.000176563 10 1 -0.000563256 0.000007715 -0.000176605 11 1 0.001121471 0.000181092 0.000426151 12 1 0.000074055 -0.000074511 -0.000062427 13 1 0.000360629 0.000285376 0.000114928 14 1 -0.000679484 0.000011306 -0.000250587 15 1 -0.000679630 -0.000011122 -0.000250618 16 1 0.000360646 -0.000285467 0.000114950 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008567 RMS 0.002603450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002440896 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39635 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249923 -0.733168 -0.271982 2 6 0 0.576438 -1.490883 0.601115 3 6 0 -1.734293 -0.664532 -0.345758 4 6 0 -1.734091 0.664912 -0.345895 5 6 0 0.576744 1.490729 0.601199 6 6 0 1.250074 0.732925 -0.271940 7 1 0 1.813012 -1.192041 -1.088952 8 1 0 0.532607 -2.567868 0.538464 9 1 0 -1.391054 -1.257390 -1.183243 10 1 0 -1.390661 1.257492 -1.183498 11 1 0 0.533139 2.567726 0.538612 12 1 0 1.813260 1.191728 -1.088882 13 1 0 0.042057 1.090639 1.452818 14 1 0 -2.097067 1.262259 0.478846 15 1 0 -2.097443 -1.261597 0.479111 16 1 0 0.041840 -1.090732 1.452762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337913 0.000000 3 C 2.985917 2.630381 0.000000 4 C 3.296123 3.298913 1.329444 0.000000 5 C 2.482203 2.981612 3.298905 2.630384 0.000000 6 C 1.466093 2.482203 3.296177 2.985856 1.337914 7 H 1.093194 2.115360 3.662510 4.072143 3.403267 8 H 2.130138 1.079695 3.089235 4.046094 4.059322 9 H 2.842528 2.666360 1.081977 2.124634 3.822123 10 H 3.430200 3.822027 2.124634 1.081977 2.666501 11 H 3.473722 4.059322 4.046091 3.089237 1.079695 12 H 2.165618 3.403267 4.072232 3.662412 2.115360 13 H 2.785704 2.770418 3.077486 2.563458 1.082228 14 H 3.968351 3.839579 2.126993 1.081098 2.686342 15 H 3.471057 2.686465 1.081098 2.126992 3.839463 16 H 2.135897 1.082228 2.563391 3.077562 2.770419 6 7 8 9 10 6 C 0.000000 7 H 2.165618 0.000000 8 H 3.473722 2.486125 0.000000 9 H 3.430362 3.206119 2.895186 0.000000 10 H 2.842462 4.033940 4.614921 2.514882 0.000000 11 H 2.130138 4.292189 5.135594 4.615064 2.895407 12 H 1.093194 2.383769 4.292189 4.034193 3.205992 13 H 2.135897 3.848052 3.802809 3.809969 3.005110 14 H 3.470911 4.875479 4.646355 3.099939 1.806218 15 H 3.968383 4.213706 2.937181 1.806218 3.099939 16 H 2.785704 3.099616 1.805193 3.004910 3.809998 11 12 13 14 15 11 H 0.000000 12 H 2.486125 0.000000 13 H 1.805193 3.099616 0.000000 14 H 2.936971 4.213479 2.356677 0.000000 15 H 4.646205 4.875552 3.325444 2.523856 0.000000 16 H 3.802810 3.848052 2.181371 3.325658 2.356634 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674113 3.1301148 2.0988760 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9378983731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802523340120E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.32D-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 0.001375345 -0.000125164 0.000304233 2 6 0.006374011 -0.001697921 0.002467525 3 6 -0.007979051 0.000045343 -0.002809543 4 6 -0.007978760 -0.000043375 -0.002809572 5 6 0.006373865 0.001696332 0.002467460 6 6 0.001375528 0.000124823 0.000304450 7 1 0.000069197 0.000061220 -0.000053044 8 1 0.000955538 -0.000135387 0.000354304 9 1 -0.000513478 -0.000005107 -0.000159307 10 1 -0.000513495 0.000005222 -0.000159344 11 1 0.000955520 0.000135157 0.000354301 12 1 0.000069259 -0.000061223 -0.000052986 13 1 0.000350069 0.000238325 0.000122206 14 1 -0.000631758 0.000007727 -0.000226445 15 1 -0.000631872 -0.000007556 -0.000226464 16 1 0.000350081 -0.000238416 0.000122226 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979051 RMS 0.002283606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496287 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65766 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253378 -0.733404 -0.271276 2 6 0 0.591203 -1.494605 0.606854 3 6 0 -1.753004 -0.664371 -0.352265 4 6 0 -1.752801 0.664756 -0.352403 5 6 0 0.591509 1.494447 0.606938 6 6 0 1.253529 0.733160 -0.271233 7 1 0 1.815048 -1.190435 -1.090560 8 1 0 0.558448 -2.572226 0.547960 9 1 0 -1.405309 -1.257593 -1.187591 10 1 0 -1.404916 1.257699 -1.187847 11 1 0 0.558979 2.572079 0.548108 12 1 0 1.815298 1.190122 -1.090489 13 1 0 0.051972 1.096888 1.456409 14 1 0 -2.114767 1.262439 0.472456 15 1 0 -2.115146 -1.261772 0.472720 16 1 0 0.051756 -1.096984 1.456353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337540 0.000000 3 C 3.008264 2.665427 0.000000 4 C 3.316405 3.328268 1.329127 0.000000 5 C 2.484482 2.989053 3.328259 2.665429 0.000000 6 C 1.466565 2.484482 3.316459 3.008203 1.337540 7 H 1.093425 2.114600 3.681415 4.088539 3.403989 8 H 2.129634 1.079726 3.129397 4.078060 4.067236 9 H 2.860598 2.694859 1.081930 2.124550 3.844651 10 H 3.445449 3.844557 2.124551 1.081930 2.694998 11 H 3.475600 4.067236 4.078056 3.129397 1.079726 12 H 2.164906 3.403989 4.088630 3.681319 2.114600 13 H 2.788950 2.779992 3.103430 2.591475 1.082014 14 H 3.985088 3.865440 2.126884 1.081035 2.719530 15 H 3.489936 2.719656 1.081035 2.126883 3.865325 16 H 2.135600 1.082014 2.591411 3.103506 2.779992 6 7 8 9 10 6 C 0.000000 7 H 2.164906 0.000000 8 H 3.475600 2.484581 0.000000 9 H 3.445610 3.222519 2.932020 0.000000 10 H 2.860534 4.046108 4.640706 2.515292 0.000000 11 H 2.129634 4.291789 5.144305 4.640847 2.932238 12 H 1.093425 2.380556 4.291789 4.046362 3.222394 13 H 2.135600 3.850628 3.813686 3.828575 3.023322 14 H 3.489789 4.889075 4.675087 3.099943 1.805690 15 H 3.985122 4.230291 2.978432 1.805691 3.099943 16 H 2.788950 3.099145 1.805063 3.023123 3.828606 11 12 13 14 15 11 H 0.000000 12 H 2.484581 0.000000 13 H 1.805064 3.099145 0.000000 14 H 2.978221 4.230063 2.385441 0.000000 15 H 4.674937 4.889151 3.350720 2.524211 0.000000 16 H 3.813687 3.850628 2.193872 3.350933 2.385404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510255 3.0764723 2.0731662 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6073007995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790426532048E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001370752 -0.000091524 0.000300279 2 6 0.005509377 -0.001312806 0.002098075 3 6 -0.007035736 0.000029137 -0.002424866 4 6 -0.007035509 -0.000027414 -0.002424922 5 6 0.005509258 0.001311438 0.002098043 6 6 0.001370890 0.000091194 0.000300437 7 1 0.000064388 0.000048901 -0.000045156 8 1 0.000799969 -0.000098000 0.000290616 9 1 -0.000462694 -0.000003278 -0.000141007 10 1 -0.000462704 0.000003379 -0.000141042 11 1 0.000799953 0.000097808 0.000290619 12 1 0.000064439 -0.000048905 -0.000045110 13 1 0.000334587 0.000191979 0.000124531 14 1 -0.000580742 0.000005046 -0.000202518 15 1 -0.000580829 -0.000004888 -0.000202527 16 1 0.000334600 -0.000192067 0.000124548 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035736 RMS 0.001993259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520632 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.91897 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257320 -0.733592 -0.270486 2 6 0 0.605809 -1.497863 0.612454 3 6 0 -1.771922 -0.664237 -0.358696 4 6 0 -1.771719 0.664626 -0.358834 5 6 0 0.606114 1.497701 0.612538 6 6 0 1.257472 0.733346 -0.270443 7 1 0 1.817237 -1.188986 -1.092158 8 1 0 0.583104 -2.575952 0.556873 9 1 0 -1.419981 -1.257766 -1.191971 10 1 0 -1.419589 1.257875 -1.192228 11 1 0 0.583635 2.575798 0.557020 12 1 0 1.817488 1.188673 -1.092085 13 1 0 0.062802 1.102572 1.460494 14 1 0 -2.133362 1.262563 0.465917 15 1 0 -2.133743 -1.261891 0.466181 16 1 0 0.062587 -1.102671 1.460439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337221 0.000000 3 C 3.031320 2.700309 0.000000 4 C 3.337348 3.357439 1.328864 0.000000 5 C 2.486457 2.995564 3.357429 2.700308 0.000000 6 C 1.466938 2.486457 3.337403 3.031259 1.337221 7 H 1.093634 2.113921 3.700728 4.105392 3.404569 8 H 2.129174 1.079760 3.168449 4.109143 4.074098 9 H 2.879555 2.723494 1.081890 2.124484 3.867029 10 H 3.461414 3.866937 2.124484 1.081890 2.723632 11 H 3.477165 4.074098 4.109138 3.168447 1.079760 12 H 2.164235 3.404569 4.105484 3.700633 2.113922 13 H 2.791892 2.788599 3.130061 2.620538 1.081825 14 H 4.002954 3.891590 2.126778 1.080985 2.753455 15 H 3.510141 2.753584 1.080984 2.126777 3.891476 16 H 2.135347 1.081825 2.620477 3.130139 2.788600 6 7 8 9 10 6 C 0.000000 7 H 2.164235 0.000000 8 H 3.477165 2.483155 0.000000 9 H 3.461574 3.239487 2.967898 0.000000 10 H 2.879491 4.058840 4.665657 2.515641 0.000000 11 H 2.129174 4.291289 5.151750 4.665797 2.968114 12 H 1.093634 2.377659 4.291289 4.059095 3.239364 13 H 2.135347 3.852961 3.823451 3.847780 3.042785 14 H 3.509993 4.903562 4.703366 3.099929 1.805254 15 H 4.002990 4.247821 3.019311 1.805254 3.099929 16 H 2.791892 3.098709 1.804973 3.042588 3.847813 11 12 13 14 15 11 H 0.000000 12 H 2.483155 0.000000 13 H 1.804973 3.098709 0.000000 14 H 3.019099 4.247593 2.416178 0.000000 15 H 4.703218 4.903640 3.377004 2.524454 0.000000 16 H 3.823453 3.852961 2.205242 3.377217 2.416147 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363418 3.0231288 2.0476814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2798513026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779897998998E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.96D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001356120 -0.000066893 0.000288533 2 6 0.004727890 -0.000980834 0.001771337 3 6 -0.006176779 0.000017923 -0.002078028 4 6 -0.006176602 -0.000016421 -0.002078105 5 6 0.004727781 0.000979665 0.001771326 6 6 0.001356230 0.000066574 0.000288655 7 1 0.000060327 0.000037735 -0.000038069 8 1 0.000658904 -0.000068517 0.000235870 9 1 -0.000412716 -0.000001929 -0.000122597 10 1 -0.000412721 0.000002017 -0.000122627 11 1 0.000658890 0.000068359 0.000235876 12 1 0.000060365 -0.000037740 -0.000038036 13 1 0.000314747 0.000148343 0.000122423 14 1 -0.000528564 0.000003091 -0.000179496 15 1 -0.000528629 -0.000002947 -0.000179497 16 1 0.000314758 -0.000148426 0.000122436 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176779 RMS 0.001731836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002507925 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18028 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261800 -0.733740 -0.269620 2 6 0 0.620224 -1.500622 0.617906 3 6 0 -1.791060 -0.664126 -0.365035 4 6 0 -1.790856 0.664519 -0.365173 5 6 0 0.620529 1.500456 0.617990 6 6 0 1.261952 0.733493 -0.269577 7 1 0 1.819629 -1.187725 -1.093733 8 1 0 0.606382 -2.579039 0.565205 9 1 0 -1.435007 -1.257915 -1.196332 10 1 0 -1.434614 1.258026 -1.196590 11 1 0 0.606913 2.578880 0.565353 12 1 0 1.819881 1.187411 -1.093659 13 1 0 0.074490 1.107539 1.465011 14 1 0 -2.152809 1.262640 0.459258 15 1 0 -2.153193 -1.261963 0.459521 16 1 0 0.074275 -1.107642 1.464956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336948 0.000000 3 C 3.055144 2.734994 0.000000 4 C 3.359013 3.386383 1.328645 0.000000 5 C 2.488114 3.001078 3.386373 2.734992 0.000000 6 C 1.467233 2.488114 3.359067 3.055083 1.336948 7 H 1.093818 2.113335 3.720515 4.122767 3.405019 8 H 2.128764 1.079793 3.206240 4.139206 4.079862 9 H 2.899365 2.752152 1.081856 2.124431 3.889165 10 H 3.478082 3.889074 2.124431 1.081856 2.752288 11 H 3.478434 4.079862 4.139201 3.206237 1.079793 12 H 2.163635 3.405019 4.122861 3.720421 2.113335 13 H 2.794452 2.796054 3.157237 2.650539 1.081660 14 H 4.021982 3.917971 2.126675 1.080946 2.788038 15 H 3.531691 2.788169 1.080945 2.126674 3.917857 16 H 2.135129 1.081660 2.650481 3.157315 2.796054 6 7 8 9 10 6 C 0.000000 7 H 2.163635 0.000000 8 H 3.478434 2.481895 0.000000 9 H 3.478242 3.257009 3.002608 0.000000 10 H 2.899303 4.072146 4.689634 2.515941 0.000000 11 H 2.128764 4.290753 5.157919 4.689772 3.002821 12 H 1.093818 2.375136 4.290753 4.072402 3.256888 13 H 2.135129 3.854987 3.831895 3.867389 3.063358 14 H 3.531541 4.918976 4.731052 3.099905 1.804898 15 H 4.022020 4.266312 3.059594 1.804898 3.099904 16 H 2.794452 3.098317 1.804910 3.063162 3.867423 11 12 13 14 15 11 H 0.000000 12 H 2.481894 0.000000 13 H 1.804911 3.098317 0.000000 14 H 3.059381 4.266084 2.448766 0.000000 15 H 4.730904 4.919057 3.404133 2.524602 0.000000 16 H 3.831896 3.854987 2.215181 3.404345 2.448739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234257 2.9701196 2.0224391 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9561183355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000116 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770778496266E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001328968 -0.000048689 0.000270361 2 6 0.004028603 -0.000701645 0.001484873 3 6 -0.005399479 0.000010233 -0.001767847 4 6 -0.005399338 -0.000008929 -0.001767935 5 6 0.004028503 0.000700651 0.001484877 6 6 0.001329050 0.000048383 0.000270455 7 1 0.000057470 0.000027918 -0.000031303 8 1 0.000534950 -0.000045912 0.000190143 9 1 -0.000364797 -0.000000926 -0.000104739 10 1 -0.000364799 0.000001001 -0.000104766 11 1 0.000534938 0.000045783 0.000190150 12 1 0.000057500 -0.000027923 -0.000031278 13 1 0.000291131 0.000109081 0.000116374 14 1 -0.000476898 0.000001697 -0.000157876 15 1 -0.000476946 -0.000001566 -0.000157872 16 1 0.000291143 -0.000109157 0.000116384 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399479 RMS 0.001498370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463310 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44158 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266857 -0.733856 -0.268688 2 6 0 0.634415 -1.502858 0.623197 3 6 0 -1.810420 -0.664032 -0.371265 4 6 0 -1.810215 0.664430 -0.371403 5 6 0 0.634720 1.502689 0.623281 6 6 0 1.267010 0.733608 -0.268645 7 1 0 1.822303 -1.186675 -1.095255 8 1 0 0.628162 -2.581497 0.572992 9 1 0 -1.450318 -1.258043 -1.200620 10 1 0 -1.449926 1.258158 -1.200879 11 1 0 0.628693 2.581333 0.573140 12 1 0 1.822557 1.186361 -1.095180 13 1 0 0.086926 1.111671 1.469869 14 1 0 -2.173069 1.262678 0.452501 15 1 0 -2.173455 -1.261996 0.452766 16 1 0 0.086711 -1.111776 1.469814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336715 0.000000 3 C 3.079778 2.769440 0.000000 4 C 3.381439 3.415053 1.328462 0.000000 5 C 2.489446 3.005548 3.415042 2.769437 0.000000 6 C 1.467464 2.489446 3.381494 3.079717 1.336715 7 H 1.093974 2.112849 3.740855 4.140742 3.405349 8 H 2.128412 1.079825 3.242680 4.168166 4.084501 9 H 2.919985 2.780711 1.081828 2.124389 3.910964 10 H 3.495427 3.910875 2.124389 1.081828 2.780846 11 H 3.479426 4.084502 4.168160 3.242676 1.079825 12 H 2.163128 3.405349 4.140836 3.740761 2.112849 13 H 2.796567 2.802206 3.184778 2.681315 1.081520 14 H 4.042196 3.944527 2.126574 1.080917 2.823198 15 H 3.554599 2.823330 1.080917 2.126573 3.944414 16 H 2.134938 1.081520 2.681259 3.184858 2.802207 6 7 8 9 10 6 C 0.000000 7 H 2.163128 0.000000 8 H 3.479425 2.480837 0.000000 9 H 3.495586 3.275095 3.036002 0.000000 10 H 2.919923 4.086055 4.712539 2.516201 0.000000 11 H 2.128412 4.290237 5.162830 4.712676 3.036213 12 H 1.093974 2.373036 4.290237 4.086312 3.274976 13 H 2.134938 3.856656 3.838856 3.887181 3.084845 14 H 3.554449 4.935370 4.758056 3.099873 1.804612 15 H 4.042235 4.285805 3.099128 1.804612 3.099872 16 H 2.796567 3.097979 1.804865 3.084651 3.887216 11 12 13 14 15 11 H 0.000000 12 H 2.480837 0.000000 13 H 1.804865 3.097979 0.000000 14 H 3.098914 4.285577 2.483025 0.000000 15 H 4.757908 4.935453 3.431925 2.524674 0.000000 16 H 3.838857 3.856656 2.223447 3.432137 2.483003 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123213 2.9175068 1.9974594 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6366814939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762912281968E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001287947 -0.000035124 0.000247843 2 6 0.003409657 -0.000474404 0.001235637 3 6 -0.004700555 0.000005001 -0.001492836 4 6 -0.004700440 -0.000003873 -0.001492929 5 6 0.003409567 0.000473566 0.001235651 6 6 0.001288005 0.000034832 0.000247915 7 1 0.000055952 0.000019613 -0.000024656 8 1 0.000429238 -0.000029034 0.000152853 9 1 -0.000319731 -0.000000160 -0.000087865 10 1 -0.000319730 0.000000224 -0.000087888 11 1 0.000429226 0.000028930 0.000152860 12 1 0.000055976 -0.000019619 -0.000024637 13 1 0.000264522 0.000075452 0.000107027 14 1 -0.000427066 0.000000714 -0.000138009 15 1 -0.000427102 -0.000000597 -0.000138002 16 1 0.000264535 -0.000075521 0.000107036 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700555 RMS 0.001291526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400194 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70287 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272520 -0.733946 -0.267699 2 6 0 0.648345 -1.504566 0.628308 3 6 0 -1.829992 -0.663953 -0.377362 4 6 0 -1.829787 0.664356 -0.377501 5 6 0 0.648649 1.504394 0.628392 6 6 0 1.272672 0.733698 -0.267655 7 1 0 1.825365 -1.185851 -1.096671 8 1 0 0.648405 -2.583350 0.580284 9 1 0 -1.465842 -1.258155 -1.204780 10 1 0 -1.465449 1.258273 -1.205040 11 1 0 0.648935 2.583181 0.580433 12 1 0 1.825620 1.185537 -1.096595 13 1 0 0.099953 1.114892 1.474947 14 1 0 -2.194108 1.262686 0.445671 15 1 0 -2.194496 -1.261998 0.445935 16 1 0 0.099739 -1.115001 1.474893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336517 0.000000 3 C 3.105238 2.803598 0.000000 4 C 3.404646 3.443402 1.328309 0.000000 5 C 2.490454 3.008961 3.443390 2.803593 0.000000 6 C 1.467644 2.490454 3.404701 3.105178 1.336517 7 H 1.094099 2.112466 3.761838 4.159401 3.405573 8 H 2.128119 1.079852 3.277748 4.195997 4.088028 9 H 2.941350 2.809041 1.081805 2.124357 3.932336 10 H 3.513406 3.932248 2.124357 1.081804 2.809175 11 H 3.480160 4.088028 4.195990 3.277742 1.079852 12 H 2.162731 3.405573 4.159496 3.761745 2.112466 13 H 2.798201 2.806972 3.212480 2.712646 1.081404 14 H 4.063612 3.971219 2.126476 1.080898 2.858860 15 H 3.578870 2.858993 1.080898 2.126476 3.971107 16 H 2.134770 1.081404 2.712593 3.212561 2.806973 6 7 8 9 10 6 C 0.000000 7 H 2.162731 0.000000 8 H 3.480160 2.480004 0.000000 9 H 3.513565 3.293776 3.068002 0.000000 10 H 2.941289 4.100603 4.734325 2.516428 0.000000 11 H 2.128119 4.289787 5.166531 4.734462 3.068211 12 H 1.094099 2.371388 4.289787 4.100860 3.293659 13 H 2.134770 3.857939 3.844245 3.906917 3.106989 14 H 3.578719 4.952809 4.784349 3.099838 1.804386 15 H 4.063652 4.306358 3.137851 1.804387 3.099838 16 H 2.798201 3.097700 1.804829 3.106796 3.906954 11 12 13 14 15 11 H 0.000000 12 H 2.480004 0.000000 13 H 1.804829 3.097700 0.000000 14 H 3.137637 4.306129 2.518724 0.000000 15 H 4.784202 4.952894 3.460198 2.524684 0.000000 16 H 3.844246 3.857939 2.229893 3.460409 2.518705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030354 2.8653756 1.9727589 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3220644577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756150858063E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001233158 -0.000024955 0.000223468 2 6 0.002868001 -0.000297227 0.001020101 3 6 -0.004076225 0.000001439 -0.001251192 4 6 -0.004076132 -0.000000468 -0.001251286 5 6 0.002867916 0.000296524 0.001020119 6 6 0.001233200 0.000024678 0.000223525 7 1 0.000055617 0.000012912 -0.000018166 8 1 0.000341536 -0.000016793 0.000122890 9 1 -0.000277954 0.000000452 -0.000072204 10 1 -0.000277951 -0.000000398 -0.000072226 11 1 0.000341526 0.000016711 0.000122896 12 1 0.000055635 -0.000012918 -0.000018152 13 1 0.000235925 0.000048217 0.000095243 14 1 -0.000380082 0.000000013 -0.000120137 15 1 -0.000380108 0.000000092 -0.000120128 16 1 0.000235937 -0.000048278 0.000095249 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076225 RMS 0.001109620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334331 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.96417 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278798 -0.734016 -0.266656 2 6 0 0.661982 -1.505765 0.633215 3 6 0 -1.849765 -0.663886 -0.383304 4 6 0 -1.849559 0.664293 -0.383443 5 6 0 0.662286 1.505589 0.633299 6 6 0 1.278951 0.733766 -0.266612 7 1 0 1.828938 -1.185255 -1.097915 8 1 0 0.667152 -2.584644 0.587135 9 1 0 -1.481489 -1.258253 -1.208750 10 1 0 -1.481097 1.258373 -1.209012 11 1 0 0.667681 2.584470 0.587284 12 1 0 1.829193 1.184940 -1.097838 13 1 0 0.113374 1.117192 1.480104 14 1 0 -2.215908 1.262671 0.438780 15 1 0 -2.216297 -1.261977 0.439045 16 1 0 0.113161 -1.117304 1.480050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336349 0.000000 3 C 3.131522 2.837418 0.000000 4 C 3.428634 3.471395 1.328179 0.000000 5 C 2.491153 3.011354 3.471383 2.837412 0.000000 6 C 1.467783 2.491153 3.428689 3.131462 1.336349 7 H 1.094194 2.112185 3.783562 4.178832 3.405704 8 H 2.127885 1.079875 3.311485 4.222730 4.090497 9 H 2.963368 2.836999 1.081786 2.124333 3.953193 10 H 3.531950 3.953106 2.124333 1.081786 2.837132 11 H 3.480666 4.090497 4.222723 3.311479 1.079875 12 H 2.162450 3.405704 4.178929 3.783471 2.112185 13 H 2.799349 2.810354 3.240129 2.744273 1.081311 14 H 4.086241 3.998035 2.126382 1.080887 2.894969 15 H 3.604504 2.895103 1.080886 2.126381 3.997924 16 H 2.134620 1.081311 2.744222 3.240211 2.810355 6 7 8 9 10 6 C 0.000000 7 H 2.162450 0.000000 8 H 3.480666 2.479401 0.000000 9 H 3.532109 3.313086 3.098576 0.000000 10 H 2.963308 4.115822 4.754987 2.516626 0.000000 11 H 2.127885 4.289433 5.169115 4.755123 3.098784 12 H 1.094194 2.370195 4.289434 4.116079 3.312970 13 H 2.134620 3.858833 3.848071 3.926355 3.129475 14 H 3.604352 4.971372 4.809977 3.099803 1.804213 15 H 4.086282 4.328054 3.175792 1.804213 3.099802 16 H 2.799349 3.097484 1.804796 3.129284 3.926392 11 12 13 14 15 11 H 0.000000 12 H 2.479401 0.000000 13 H 1.804796 3.097484 0.000000 14 H 3.175578 4.327826 2.555597 0.000000 15 H 4.809830 4.971458 3.488784 2.524647 0.000000 16 H 3.848072 3.858834 2.234496 3.488995 2.555581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955222 2.8138273 1.9483444 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0126507717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750355954720E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166175 -0.000017309 0.000199674 2 6 0.002399199 -0.000166657 0.000834482 3 6 -0.003522184 -0.000001035 -0.001040772 4 6 -0.003522108 0.000001868 -0.001040863 5 6 0.002399120 0.000166070 0.000834504 6 6 0.001166205 0.000017051 0.000199721 7 1 0.000056100 0.000007804 -0.000012018 8 1 0.000270498 -0.000008262 0.000098847 9 1 -0.000239637 0.000000983 -0.000057828 10 1 -0.000239633 -0.000000937 -0.000057847 11 1 0.000270490 0.000008196 0.000098853 12 1 0.000056113 -0.000007811 -0.000012008 13 1 0.000206495 0.000027577 0.000082029 14 1 -0.000336660 -0.000000521 -0.000104409 15 1 -0.000336679 0.000000613 -0.000104399 16 1 0.000206507 -0.000027630 0.000082034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522184 RMS 0.000950669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279205 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.22547 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285692 -0.734071 -0.265559 2 6 0 0.675299 -1.506502 0.637888 3 6 0 -1.869719 -0.663828 -0.389062 4 6 0 -1.869513 0.664240 -0.389202 5 6 0 0.675603 1.506323 0.637972 6 6 0 1.285845 0.733819 -0.265515 7 1 0 1.833151 -1.184869 -1.098910 8 1 0 0.684507 -2.585447 0.593579 9 1 0 -1.497154 -1.258338 -1.212461 10 1 0 -1.496762 1.258461 -1.212724 11 1 0 0.685036 2.585268 0.593729 12 1 0 1.833407 1.184554 -1.098832 13 1 0 0.126966 1.118630 1.485185 14 1 0 -2.238469 1.262639 0.431832 15 1 0 -2.238860 -1.261939 0.432098 16 1 0 0.126754 -1.118746 1.485131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336206 0.000000 3 C 3.158608 2.870861 0.000000 4 C 3.453387 3.499015 1.328069 0.000000 5 C 2.491574 3.012824 3.499002 2.870854 0.000000 6 C 1.467890 2.491574 3.453443 3.158548 1.336206 7 H 1.094259 2.111998 3.806128 4.199120 3.405759 8 H 2.127706 1.079894 3.343991 4.248452 4.092020 9 H 2.985919 2.864425 1.081772 2.124315 3.973452 10 H 3.550966 3.973366 2.124315 1.081772 2.864556 11 H 3.480973 4.092020 4.248444 3.343983 1.079894 12 H 2.162280 3.405759 4.199218 3.806037 2.111998 13 H 2.800045 2.812454 3.267524 2.775919 1.081239 14 H 4.110100 4.025002 2.126292 1.080882 2.931500 15 H 3.631506 2.931635 1.080882 2.126292 4.024891 16 H 2.134486 1.081239 2.775870 3.267606 2.812454 6 7 8 9 10 6 C 0.000000 7 H 2.162280 0.000000 8 H 3.480973 2.479015 0.000000 9 H 3.551124 3.333050 3.127722 0.000000 10 H 2.985859 4.131723 4.774547 2.516799 0.000000 11 H 2.127706 4.289188 5.170715 4.774682 3.127928 12 H 1.094259 2.369424 4.289188 4.131981 3.332935 13 H 2.134486 3.859368 3.850454 3.945255 3.151945 14 H 3.631355 4.991148 4.835051 3.099769 1.804082 15 H 4.110141 4.350999 3.213071 1.804083 3.099769 16 H 2.800045 3.097326 1.804762 3.151756 3.945293 11 12 13 14 15 11 H 0.000000 12 H 2.479015 0.000000 13 H 1.804762 3.097326 0.000000 14 H 3.212856 4.350771 2.593372 0.000000 15 H 4.834904 4.991236 3.517561 2.524578 0.000000 16 H 3.850454 3.859368 2.237375 3.517771 2.593359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896759 2.7629699 1.9242081 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7086149358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745401505413E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089744 -0.000011566 0.000178341 2 6 0.001997483 -0.000077420 0.000675077 3 6 -0.003033590 -0.000002851 -0.000859107 4 6 -0.003033527 0.000003563 -0.000859194 5 6 0.001997412 0.000076933 0.000675099 6 6 0.001089765 0.000011327 0.000178378 7 1 0.000056950 0.000004173 -0.000006444 8 1 0.000214023 -0.000002680 0.000079310 9 1 -0.000204776 0.000001498 -0.000044669 10 1 -0.000204772 -0.000001459 -0.000044685 11 1 0.000214017 0.000002628 0.000079316 12 1 0.000056961 -0.000004181 -0.000006436 13 1 0.000177390 0.000013164 0.000068404 14 1 -0.000297234 -0.000000989 -0.000090903 15 1 -0.000297248 0.000001070 -0.000090893 16 1 0.000177402 -0.000013211 0.000068407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033590 RMS 0.000812504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247441 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48676 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293191 -0.734113 -0.264396 2 6 0 0.688277 -1.506852 0.642288 3 6 0 -1.889836 -0.663779 -0.394613 4 6 0 -1.889630 0.664196 -0.394753 5 6 0 0.688580 1.506670 0.642373 6 6 0 1.293344 0.733860 -0.264351 7 1 0 1.838135 -1.184664 -1.099580 8 1 0 0.700621 -2.585846 0.599619 9 1 0 -1.512706 -1.258412 -1.215828 10 1 0 -1.512313 1.258538 -1.216093 11 1 0 0.701149 2.585664 0.599769 12 1 0 1.838392 1.184349 -1.099501 13 1 0 0.140499 1.119333 1.490037 14 1 0 -2.261828 1.262596 0.424817 15 1 0 -2.262220 -1.261890 0.425084 16 1 0 0.140288 -1.119452 1.489983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336085 0.000000 3 C 3.186466 2.903895 0.000000 4 C 3.478881 3.526260 1.327974 0.000000 5 C 2.491765 3.013523 3.526247 2.903887 0.000000 6 C 1.467972 2.491765 3.478936 3.186406 1.336085 7 H 1.094300 2.111891 3.829631 4.220343 3.405754 8 H 2.127575 1.079907 3.375397 4.273282 4.092757 9 H 3.008849 2.891132 1.081763 2.124301 3.993025 10 H 3.570327 3.992939 2.124301 1.081763 2.891261 11 H 3.481122 4.092757 4.273274 3.375389 1.079907 12 H 2.162207 3.405754 4.220442 3.829540 2.111891 13 H 2.800356 2.813465 3.294488 2.807313 1.081184 14 H 4.135217 4.052192 2.126209 1.080884 2.968469 15 H 3.659902 2.968605 1.080884 2.126208 4.052081 16 H 2.134366 1.081184 2.807266 3.294571 2.813466 6 7 8 9 10 6 C 0.000000 7 H 2.162207 0.000000 8 H 3.481122 2.478816 0.000000 9 H 3.570486 3.353668 3.155431 0.000000 10 H 3.008789 4.148291 4.793034 2.516950 0.000000 11 H 2.127575 4.289044 5.171509 4.793168 3.155635 12 H 1.094300 2.369013 4.289044 4.148550 3.353554 13 H 2.134366 3.859597 3.851614 3.963390 3.174005 14 H 3.659749 5.012242 4.859749 3.099739 1.803989 15 H 4.135260 4.375326 3.249884 1.803989 3.099738 16 H 2.800356 3.097221 1.804724 3.173817 3.963430 11 12 13 14 15 11 H 0.000000 12 H 2.478815 0.000000 13 H 1.804725 3.097221 0.000000 14 H 3.249669 4.375097 2.631804 0.000000 15 H 4.859603 5.012331 3.546464 2.524486 0.000000 16 H 3.851614 3.859597 2.238785 3.546674 2.631794 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853352 2.7129091 1.9003266 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4099039266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741174480331E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007295 -0.000007227 0.000160410 2 6 0.001656071 -0.000022534 0.000538575 3 6 -0.002605198 -0.000004343 -0.000703477 4 6 -0.002605145 0.000004951 -0.000703558 5 6 0.001656010 0.000022131 0.000538597 6 6 0.001007310 0.000007009 0.000160441 7 1 0.000057754 0.000001808 -0.000001618 8 1 0.000169671 0.000000588 0.000063105 9 1 -0.000173254 0.000002072 -0.000032552 10 1 -0.000173250 -0.000002040 -0.000032566 11 1 0.000169665 -0.000000629 0.000063110 12 1 0.000057762 -0.000001817 -0.000001612 13 1 0.000149608 0.000004134 0.000055225 14 1 -0.000261954 -0.000001487 -0.000079658 15 1 -0.000261964 0.000001558 -0.000079649 16 1 0.000149619 -0.000004172 0.000055227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605198 RMS 0.000692910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261052 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74806 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301280 -0.734145 -0.263146 2 6 0 0.700899 -1.506913 0.646372 3 6 0 -1.910099 -0.663736 -0.399927 4 6 0 -1.909892 0.664158 -0.400068 5 6 0 0.701202 1.506728 0.646456 6 6 0 1.301433 0.733890 -0.263101 7 1 0 1.844016 -1.184598 -1.099849 8 1 0 0.715655 -2.585945 0.605222 9 1 0 -1.527978 -1.258475 -1.218750 10 1 0 -1.527585 1.258604 -1.219016 11 1 0 0.716183 2.585759 0.605372 12 1 0 1.844274 1.184281 -1.099770 13 1 0 0.153749 1.119479 1.494515 14 1 0 -2.286060 1.262547 0.417705 15 1 0 -2.286453 -1.261834 0.417973 16 1 0 0.153538 -1.119602 1.494461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 C 3.215061 2.936494 0.000000 4 C 3.505086 3.553141 1.327894 0.000000 5 C 2.491783 3.013641 3.553128 2.936486 0.000000 6 C 1.468036 2.491783 3.505142 3.215001 1.335983 7 H 1.094322 2.111846 3.854162 4.242572 3.405707 8 H 2.127483 1.079917 3.405847 4.297357 4.092906 9 H 3.031963 2.916898 1.081758 2.124291 4.011805 10 H 3.589876 4.011720 2.124291 1.081758 2.917026 11 H 3.481153 4.092906 4.297348 3.405838 1.079917 12 H 2.162207 3.405707 4.242671 3.854072 2.111846 13 H 2.800379 2.813655 3.320878 2.838199 1.081143 14 H 4.161651 4.079720 2.126131 1.080890 3.005941 15 H 3.689743 3.006077 1.080890 2.126131 4.079610 16 H 2.134262 1.081143 2.838154 3.320961 2.813655 6 7 8 9 10 6 C 0.000000 7 H 2.162207 0.000000 8 H 3.481153 2.478758 0.000000 9 H 3.590035 3.374898 3.181657 0.000000 10 H 3.031904 4.165468 4.810460 2.517078 0.000000 11 H 2.127483 4.288983 5.171704 4.810594 3.181859 12 H 1.094322 2.368878 4.288983 4.165728 3.374785 13 H 2.134262 3.859598 3.851850 3.980537 3.195229 14 H 3.689591 5.034780 4.884295 3.099713 1.803928 15 H 4.161694 4.401195 3.286485 1.803928 3.099712 16 H 2.800379 3.097158 1.804684 3.195042 3.980577 11 12 13 14 15 11 H 0.000000 12 H 2.478758 0.000000 13 H 1.804684 3.097158 0.000000 14 H 3.286270 4.400967 2.670703 0.000000 15 H 4.884149 5.034870 3.575496 2.524380 0.000000 16 H 3.851850 3.859598 2.239081 3.575706 2.670695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823034 2.6637422 1.8766661 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1162974039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737574665359E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000922396 -0.000003940 0.000145864 2 6 0.001367660 0.000006123 0.000422207 3 6 -0.002231490 -0.000005790 -0.000571030 4 6 -0.002231444 0.000006306 -0.000571104 5 6 0.001367610 -0.000006454 0.000422228 6 6 0.000922405 0.000003741 0.000145890 7 1 0.000058211 0.000000438 0.000002374 8 1 0.000135014 0.000002128 0.000049430 9 1 -0.000144934 0.000002795 -0.000021209 10 1 -0.000144930 -0.000002768 -0.000021222 11 1 0.000135009 -0.000002161 0.000049434 12 1 0.000058216 -0.000000448 0.000002378 13 1 0.000123893 -0.000000694 0.000043089 14 1 -0.000230755 -0.000002128 -0.000070713 15 1 -0.000230762 0.000002190 -0.000070704 16 1 0.000123901 0.000000661 0.000043090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231490 RMS 0.000589754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393491 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00936 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309945 -0.734170 -0.261787 2 6 0 0.713149 -1.506786 0.650089 3 6 0 -1.930488 -0.663699 -0.404976 4 6 0 -1.930281 0.664125 -0.405117 5 6 0 0.713451 1.506598 0.650174 6 6 0 1.310098 0.733914 -0.261741 7 1 0 1.850911 -1.184621 -1.099648 8 1 0 0.729766 -2.585851 0.610326 9 1 0 -1.542763 -1.258527 -1.221095 10 1 0 -1.542369 1.258659 -1.221363 11 1 0 0.730293 2.585661 0.610477 12 1 0 1.851169 1.184304 -1.099568 13 1 0 0.166502 1.119265 1.498482 14 1 0 -2.311287 1.262494 0.410442 15 1 0 -2.311681 -1.261775 0.410711 16 1 0 0.166292 -1.119391 1.498428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 C 3.244360 2.968631 0.000000 4 C 3.531973 3.579670 1.327824 0.000000 5 C 2.491690 3.013384 3.579657 2.968622 0.000000 6 C 1.468084 2.491690 3.532029 3.244300 1.335896 7 H 1.094332 2.111841 3.879807 4.265870 3.405636 8 H 2.127418 1.079925 3.435470 4.320800 4.092675 9 H 3.055023 2.941446 1.081759 2.124284 4.029649 10 H 3.609411 4.029564 2.124284 1.081759 2.941573 11 H 3.481109 4.092675 4.320792 3.435460 1.079925 12 H 2.162254 3.405636 4.265969 3.879717 2.111841 13 H 2.800219 2.813314 3.346562 2.868334 1.081113 14 H 4.189496 4.107744 2.126060 1.080901 3.044027 15 H 3.721128 3.044163 1.080901 2.126060 4.107634 16 H 2.134172 1.081113 2.868290 3.346645 2.813314 6 7 8 9 10 6 C 0.000000 7 H 2.162254 0.000000 8 H 3.481109 2.478794 0.000000 9 H 3.609570 3.396650 3.206287 0.000000 10 H 3.054963 4.183155 4.826794 2.517186 0.000000 11 H 2.127418 4.288979 5.171512 4.826928 3.206489 12 H 1.094332 2.368925 4.288979 4.183415 3.396537 13 H 2.134172 3.859456 3.851489 3.996446 3.215156 14 H 3.720975 5.058917 4.908943 3.099692 1.803895 15 H 4.189540 4.428804 3.323165 1.803895 3.099692 16 H 2.800219 3.097127 1.804642 3.214971 3.996487 11 12 13 14 15 11 H 0.000000 12 H 2.478794 0.000000 13 H 1.804642 3.097126 0.000000 14 H 3.322950 4.428576 2.709942 0.000000 15 H 4.908796 5.059008 3.604717 2.524269 0.000000 16 H 3.851489 3.859456 2.238656 3.604926 2.709936 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803808 2.6155584 1.8531926 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8275432947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734513685947E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000838286 -0.000001460 0.000133965 2 6 0.001124997 0.000016913 0.000323710 3 6 -0.001906959 -0.000007473 -0.000458920 4 6 -0.001906918 0.000007910 -0.000458987 5 6 0.001124957 -0.000017184 0.000323730 6 6 0.000838291 0.000001281 0.000133986 7 1 0.000058156 -0.000000228 0.000005552 8 1 0.000107880 0.000002499 0.000037840 9 1 -0.000119695 0.000003797 -0.000010266 10 1 -0.000119691 -0.000003775 -0.000010276 11 1 0.000107877 -0.000002525 0.000037845 12 1 0.000058161 0.000000218 0.000005557 13 1 0.000100701 -0.000002611 0.000032297 14 1 -0.000203374 -0.000003056 -0.000064169 15 1 -0.000203379 0.000003110 -0.000064161 16 1 0.000100710 0.000002585 0.000032298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906959 RMS 0.000501085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828457 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27066 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319174 -0.734190 -0.260294 2 6 0 0.725003 -1.506566 0.653388 3 6 0 -1.950980 -0.663666 -0.409725 4 6 0 -1.950772 0.664098 -0.409867 5 6 0 0.725305 1.506375 0.653473 6 6 0 1.319327 0.733931 -0.260249 7 1 0 1.858931 -1.184692 -1.098910 8 1 0 0.743078 -2.585658 0.614858 9 1 0 -1.556794 -1.258570 -1.222699 10 1 0 -1.556400 1.258703 -1.222968 11 1 0 0.743605 2.585465 0.615010 12 1 0 1.859190 1.184373 -1.098829 13 1 0 0.178556 1.118874 1.501807 14 1 0 -2.337689 1.262442 0.402943 15 1 0 -2.338084 -1.261715 0.403213 16 1 0 0.178347 -1.119003 1.501754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335821 0.000000 3 C 3.274326 3.000262 0.000000 4 C 3.559513 3.605838 1.327764 0.000000 5 C 2.491542 3.012941 3.605824 3.000252 0.000000 6 C 1.468122 2.491542 3.559569 3.274266 1.335821 7 H 1.094334 2.111858 3.906644 4.290297 3.405554 8 H 2.127372 1.079931 3.464357 4.343708 4.092253 9 H 3.077725 2.964423 1.081767 2.124279 4.046346 10 H 3.628677 4.046261 2.124279 1.081766 2.964549 11 H 3.481027 4.092253 4.343700 3.464347 1.079931 12 H 2.162324 3.405554 4.290397 3.906555 2.111858 13 H 2.799974 2.812713 3.371398 2.897474 1.081093 14 H 4.218894 4.136449 2.125998 1.080917 3.082888 15 H 3.754206 3.083025 1.080917 2.125998 4.136339 16 H 2.134099 1.081093 2.897432 3.371482 2.812713 6 7 8 9 10 6 C 0.000000 7 H 2.162324 0.000000 8 H 3.481027 2.478878 0.000000 9 H 3.628836 3.418767 3.229116 0.000000 10 H 3.077665 4.201198 4.841933 2.517273 0.000000 11 H 2.127372 4.289005 5.171123 4.842068 3.229317 12 H 1.094334 2.369066 4.289005 4.201460 3.418654 13 H 2.134099 3.859250 3.850833 4.010812 3.233268 14 H 3.754053 5.084845 4.933954 3.099679 1.803888 15 H 4.218939 4.458390 3.360234 1.803888 3.099678 16 H 2.799974 3.097116 1.804600 3.233084 4.010853 11 12 13 14 15 11 H 0.000000 12 H 2.478878 0.000000 13 H 1.804600 3.097116 0.000000 14 H 3.360020 4.458162 2.749473 0.000000 15 H 4.933808 5.084938 3.634225 2.524158 0.000000 16 H 3.850834 3.859250 2.237877 3.634433 2.749469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794028 2.5684422 1.8298847 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5435413211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731913675772E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757578 0.000000352 0.000123726 2 6 0.000921334 0.000017393 0.000241109 3 6 -0.001626322 -0.000009740 -0.000364430 4 6 -0.001626285 0.000010110 -0.000364490 5 6 0.000921302 -0.000017615 0.000241128 6 6 0.000757585 -0.000000513 0.000123746 7 1 0.000057540 -0.000000455 0.000008030 8 1 0.000086478 0.000002208 0.000028124 9 1 -0.000097484 0.000005276 0.000000805 10 1 -0.000097481 -0.000005257 0.000000796 11 1 0.000086475 -0.000002229 0.000028129 12 1 0.000057545 0.000000444 0.000008035 13 1 0.000080246 -0.000002817 0.000022901 14 1 -0.000179380 -0.000004483 -0.000060259 15 1 -0.000179384 0.000004530 -0.000060252 16 1 0.000080253 0.000002796 0.000022902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626322 RMS 0.000425161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003978193 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53195 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03967 -6.53195 2 -0.03941 -6.27066 3 -0.03910 -6.00936 4 -0.03874 -5.74806 5 -0.03832 -5.48676 6 -0.03782 -5.22547 7 -0.03725 -4.96417 8 -0.03657 -4.70287 9 -0.03578 -4.44158 10 -0.03487 -4.18028 11 -0.03382 -3.91897 12 -0.03261 -3.65766 13 -0.03123 -3.39635 14 -0.02966 -3.13504 15 -0.02788 -2.87372 16 -0.02590 -2.61241 17 -0.02369 -2.35110 18 -0.02125 -2.08979 19 -0.01858 -1.82849 20 -0.01570 -1.56721 21 -0.01264 -1.30594 22 -0.00946 -1.04471 23 -0.00628 -0.78350 24 -0.00332 -0.52232 25 -0.00099 -0.26115 26 0.00000 0.00000 27 -0.00131 0.26129 28 -0.00557 0.52256 29 -0.01249 0.78384 30 -0.02126 1.04511 31 -0.03114 1.30637 32 -0.04158 1.56764 33 -0.05221 1.82891 34 -0.06274 2.09019 35 -0.07289 2.35148 36 -0.08243 2.61277 37 -0.09109 2.87406 38 -0.09858 3.13534 39 -0.10460 3.39657 40 -0.10886 3.65751 41 -0.11120 3.91543 42 -0.11226 4.16580 43 -0.11300 4.42642 44 -0.11358 4.68770 45 -0.11401 4.94902 46 -0.11432 5.21035 47 -0.11452 5.47169 48 -0.11462 5.73304 -------------------------------------------------------------------------- Total number of points: 47 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319174 -0.734190 -0.260294 2 6 0 0.725003 -1.506566 0.653388 3 6 0 -1.950980 -0.663666 -0.409725 4 6 0 -1.950772 0.664098 -0.409867 5 6 0 0.725305 1.506375 0.653473 6 6 0 1.319327 0.733931 -0.260249 7 1 0 1.858931 -1.184692 -1.098910 8 1 0 0.743078 -2.585658 0.614858 9 1 0 -1.556794 -1.258570 -1.222699 10 1 0 -1.556400 1.258703 -1.222968 11 1 0 0.743605 2.585465 0.615010 12 1 0 1.859190 1.184373 -1.098829 13 1 0 0.178556 1.118874 1.501807 14 1 0 -2.337689 1.262442 0.402943 15 1 0 -2.338084 -1.261715 0.403213 16 1 0 0.178347 -1.119003 1.501754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335821 0.000000 3 C 3.274326 3.000262 0.000000 4 C 3.559513 3.605838 1.327764 0.000000 5 C 2.491542 3.012941 3.605824 3.000252 0.000000 6 C 1.468122 2.491542 3.559569 3.274266 1.335821 7 H 1.094334 2.111858 3.906644 4.290297 3.405554 8 H 2.127372 1.079931 3.464357 4.343708 4.092253 9 H 3.077725 2.964423 1.081767 2.124279 4.046346 10 H 3.628677 4.046261 2.124279 1.081766 2.964549 11 H 3.481027 4.092253 4.343700 3.464347 1.079931 12 H 2.162324 3.405554 4.290397 3.906555 2.111858 13 H 2.799974 2.812713 3.371398 2.897474 1.081093 14 H 4.218894 4.136449 2.125998 1.080917 3.082888 15 H 3.754206 3.083025 1.080917 2.125998 4.136339 16 H 2.134099 1.081093 2.897432 3.371482 2.812713 6 7 8 9 10 6 C 0.000000 7 H 2.162324 0.000000 8 H 3.481027 2.478878 0.000000 9 H 3.628836 3.418767 3.229116 0.000000 10 H 3.077665 4.201198 4.841933 2.517273 0.000000 11 H 2.127372 4.289005 5.171123 4.842068 3.229317 12 H 1.094334 2.369066 4.289005 4.201460 3.418654 13 H 2.134099 3.859250 3.850833 4.010812 3.233268 14 H 3.754053 5.084845 4.933954 3.099679 1.803888 15 H 4.218939 4.458390 3.360234 1.803888 3.099678 16 H 2.799974 3.097116 1.804600 3.233084 4.010853 11 12 13 14 15 11 H 0.000000 12 H 2.478878 0.000000 13 H 1.804600 3.097116 0.000000 14 H 3.360020 4.458162 2.749473 0.000000 15 H 4.933808 5.084938 3.634225 2.524158 0.000000 16 H 3.850834 3.859250 2.237877 3.634433 2.749469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794028 2.5684422 1.8298847 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03473 -0.97921 -0.93886 -0.80770 -0.75158 Alpha occ. eigenvalues -- -0.67427 -0.61894 -0.58349 -0.54832 -0.52536 Alpha occ. eigenvalues -- -0.51905 -0.45425 -0.43845 -0.43686 -0.43668 Alpha occ. eigenvalues -- -0.38051 -0.34869 Alpha virt. eigenvalues -- 0.01347 0.04931 0.07682 0.16384 0.19180 Alpha virt. eigenvalues -- 0.20637 0.21539 0.21696 0.21781 0.21808 Alpha virt. eigenvalues -- 0.23192 0.23428 0.23577 0.23771 0.24453 Alpha virt. eigenvalues -- 0.24515 0.24717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113068 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.320585 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.284435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.284429 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.320585 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113068 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864383 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854037 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855817 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855818 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854037 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864383 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.847042 0.000000 0.000000 0.000000 14 H 0.000000 0.860636 0.000000 0.000000 15 H 0.000000 0.000000 0.860636 0.000000 16 H 0.000000 0.000000 0.000000 0.847042 Mulliken charges: 1 1 C -0.113068 2 C -0.320585 3 C -0.284435 4 C -0.284429 5 C -0.320585 6 C -0.113068 7 H 0.135617 8 H 0.145963 9 H 0.144183 10 H 0.144182 11 H 0.145963 12 H 0.135617 13 H 0.152958 14 H 0.139364 15 H 0.139364 16 H 0.152958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022549 2 C -0.021664 3 C -0.000888 4 C -0.000882 5 C -0.021664 6 C 0.022549 APT charges: 1 1 C -0.113068 2 C -0.320585 3 C -0.284435 4 C -0.284429 5 C -0.320585 6 C -0.113068 7 H 0.135617 8 H 0.145963 9 H 0.144183 10 H 0.144182 11 H 0.145963 12 H 0.135617 13 H 0.152958 14 H 0.139364 15 H 0.139364 16 H 0.152958 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022549 2 C -0.021664 3 C -0.000888 4 C -0.000882 5 C -0.021664 6 C 0.022549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0661 Y= 0.0000 Z= -0.0486 Tot= 0.0820 N-N= 1.365435413211D+02 E-N=-2.311140430343D+02 KE=-2.087274983413D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 16.290 0.005 52.980 -14.551 0.000 30.145 This type of calculation cannot be archived. WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 2 minutes 34.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 19 22:44:28 2018.