Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2017 ****************************************** %chk=H:\Comp Labs Y3\datsbe3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=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 0.37873 1.41061 0.5096 H 0.06349 1.04054 1.48022 H 0.26431 2.48092 0.40056 C 1.2597 0.70632 -0.2852 H 1.84531 1.22389 -1.04452 C 1.26086 -0.70474 -0.28485 H 1.84782 -1.22178 -1.04348 C 0.3805 -1.40997 0.50978 H 0.06389 -1.03987 1.47993 H 0.26792 -2.48054 0.40137 C -1.45587 -0.69189 -0.25437 H -1.98287 -1.24885 0.51016 H -1.29146 -1.24353 -1.17212 C -1.45717 0.68989 -0.25374 H -1.29393 1.24275 -1.17096 H -1.98492 1.24512 0.51152 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 = 100 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 0.378726 1.410610 0.509603 2 1 0 0.063494 1.040538 1.480218 3 1 0 0.264307 2.480920 0.400559 4 6 0 1.259700 0.706321 -0.285204 5 1 0 1.845314 1.223892 -1.044523 6 6 0 1.260858 -0.704741 -0.284846 7 1 0 1.847815 -1.221780 -1.043484 8 6 0 0.380498 -1.409968 0.509780 9 1 0 0.063889 -1.039870 1.479930 10 1 0 0.267917 -2.480541 0.401369 11 6 0 -1.455872 -0.691888 -0.254370 12 1 0 -1.982873 -1.248845 0.510163 13 1 0 -1.291463 -1.243532 -1.172117 14 6 0 -1.457168 0.689891 -0.253741 15 1 0 -1.293929 1.242747 -1.170962 16 1 0 -1.984922 1.245120 0.511516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085550 0.000000 3 H 1.081918 1.811267 0.000000 4 C 1.379803 2.158547 2.147156 0.000000 5 H 2.145006 3.095613 2.483539 1.089674 0.000000 6 C 2.425699 2.755926 3.407540 1.411063 2.153677 7 H 3.391132 3.830268 4.278171 2.153704 2.445673 8 C 2.820579 2.654660 3.894154 2.425629 3.390982 9 H 2.654338 2.080408 3.687977 2.755875 3.830268 10 H 3.894233 3.688320 4.961462 3.407507 4.278038 11 C 2.893078 2.884193 3.668059 3.054549 3.897741 12 H 3.556663 3.220233 4.355798 3.869052 4.815235 13 H 3.558396 3.753367 4.331890 3.331212 3.992973 14 C 2.114861 2.332805 2.568924 2.717100 3.437569 15 H 2.377026 2.985338 2.535912 2.755602 3.141845 16 H 2.369435 2.275136 2.568763 3.384175 4.134297 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379786 2.145009 0.000000 9 H 2.158583 3.095658 1.085544 0.000000 10 H 2.147158 2.483577 1.081921 1.811202 0.000000 11 C 2.716931 3.437708 2.114668 2.332072 2.569187 12 H 3.383767 4.133851 2.368857 2.274501 2.568067 13 H 2.755338 3.141988 2.377379 2.985266 2.537265 14 C 3.055099 3.898858 2.892990 2.882933 3.668341 15 H 3.332394 3.995084 3.558862 3.752498 4.332951 16 H 3.869268 4.815962 3.555940 3.218172 4.355223 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083329 1.818830 0.000000 14 C 1.381780 2.149096 2.146857 0.000000 15 H 2.146900 3.083643 2.486280 1.083324 0.000000 16 H 2.149064 2.493966 3.083650 1.082784 1.818848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991650 3.8660821 2.4555517 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0467643588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860246338 A.U. after 15 cycles NFock= 14 Conv=0.77D-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=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46226 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268443 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865337 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153920 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153876 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268480 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850781 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865336 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280294 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856138 0.000000 0.000000 0.000000 14 C 0.000000 4.280385 0.000000 0.000000 15 H 0.000000 0.000000 0.856126 0.000000 16 H 0.000000 0.000000 0.000000 0.862549 Mulliken charges: 1 1 C -0.268443 2 H 0.149201 3 H 0.134663 4 C -0.153920 5 H 0.137506 6 C -0.153876 7 H 0.137502 8 C -0.268480 9 H 0.149219 10 H 0.134664 11 C -0.280294 12 H 0.137456 13 H 0.143862 14 C -0.280385 15 H 0.143874 16 H 0.137451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015421 4 C -0.016414 6 C -0.016373 8 C 0.015402 11 C 0.001025 14 C 0.000939 APT charges: 1 1 C -0.268443 2 H 0.149201 3 H 0.134663 4 C -0.153920 5 H 0.137506 6 C -0.153876 7 H 0.137502 8 C -0.268480 9 H 0.149219 10 H 0.134664 11 C -0.280294 12 H 0.137456 13 H 0.143862 14 C -0.280385 15 H 0.143874 16 H 0.137451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015421 4 C -0.016414 6 C -0.016373 8 C 0.015402 11 C 0.001025 14 C 0.000939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0005 Z= 0.1478 Tot= 0.5516 N-N= 1.440467643588D+02 E-N=-2.461434268346D+02 KE=-2.102704652148D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.477 -0.011 60.154 -7.646 -0.004 24.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045691 -0.000026997 -0.000029189 2 1 0.000003411 0.000000401 0.000001729 3 1 -0.000000943 -0.000001871 0.000000399 4 6 -0.000032862 0.000084166 0.000033763 5 1 0.000005489 0.000002094 0.000005272 6 6 -0.000031500 -0.000065562 0.000019976 7 1 -0.000003169 -0.000001377 -0.000002435 8 6 0.000042921 0.000016699 -0.000004563 9 1 0.000027664 -0.000002640 0.000023175 10 1 -0.000007752 0.000004920 -0.000011429 11 6 -0.000022102 0.000048266 -0.000015704 12 1 -0.000015215 0.000000984 -0.000007896 13 1 -0.000006541 -0.000004878 0.000001127 14 6 0.000015432 -0.000058167 -0.000006390 15 1 -0.000014745 0.000000389 -0.000001777 16 1 -0.000005780 0.000003571 -0.000006060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084166 RMS 0.000024925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334865 1.405720 0.509337 2 1 0 0.050226 1.044426 1.493466 3 1 0 0.232530 2.477713 0.401368 4 6 0 1.234754 0.700464 -0.283193 5 1 0 1.823978 1.226534 -1.033579 6 6 0 1.235901 -0.698914 -0.282838 7 1 0 1.826449 -1.224440 -1.032557 8 6 0 0.336632 -1.405133 0.509506 9 1 0 0.050640 -1.043765 1.493209 10 1 0 0.236119 -2.477367 0.402168 11 6 0 -1.466276 -0.699196 -0.243620 12 1 0 -2.019713 -1.246196 0.510062 13 1 0 -1.328069 -1.240901 -1.172107 14 6 0 -1.467582 0.697185 -0.242995 15 1 0 -1.330552 1.240058 -1.170967 16 1 0 -2.021727 1.242431 0.511422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086307 0.000000 3 H 1.082265 1.811138 0.000000 4 C 1.391147 2.162853 2.152137 0.000000 5 H 2.151779 3.092784 2.481376 1.089501 0.000000 6 C 2.422579 2.756867 3.400860 1.399378 2.148673 7 H 3.394113 3.831907 4.278160 2.148698 2.450976 8 C 2.810854 2.655287 3.885747 2.422506 3.393963 9 H 2.654951 2.088192 3.691342 2.756822 3.831924 10 H 3.885820 3.691682 4.955081 3.400823 4.278031 11 C 2.870840 2.890928 3.659877 3.042397 3.893358 12 H 3.546364 3.240167 4.353379 3.874312 4.824021 13 H 3.549254 3.771962 4.328900 3.335735 4.005350 14 C 2.077700 2.332298 2.544771 2.702637 3.426309 15 H 2.371598 3.007329 2.539144 2.767689 3.157549 16 H 2.362243 2.301436 2.572879 3.395558 4.144481 6 7 8 9 10 6 C 0.000000 7 H 1.089497 0.000000 8 C 1.391130 2.151782 0.000000 9 H 2.162894 3.092836 1.086300 0.000000 10 H 2.152137 2.481413 1.082270 1.811073 0.000000 11 C 2.702461 3.426418 2.077504 2.331595 2.545011 12 H 3.395177 4.144045 2.361699 2.300851 2.572198 13 H 2.767398 3.157646 2.371925 3.007260 2.540448 14 C 3.042942 3.894443 2.870747 2.889690 3.660138 15 H 3.336924 4.007438 3.549723 3.771124 4.329949 16 H 3.874507 4.824705 3.545625 3.238102 4.352781 11 12 13 14 15 11 C 0.000000 12 H 1.083299 0.000000 13 H 1.083805 1.818816 0.000000 14 C 1.396381 2.156078 2.153808 0.000000 15 H 2.153857 3.079328 2.480960 1.083800 0.000000 16 H 2.156045 2.488629 3.079345 1.083289 1.818836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149646 3.9045406 2.4735704 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1642345838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.050544 -0.000031 0.008203 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111555234313 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 -0.015762104 -0.003705654 -0.003240297 2 1 0.001152103 0.000424677 0.000479587 3 1 -0.000257485 -0.000206287 -0.000172722 4 6 0.002107975 -0.005608469 -0.002574573 5 1 0.000447548 0.000183898 0.000573513 6 6 0.002099197 0.005630167 -0.002590860 7 1 0.000436962 -0.000181996 0.000564541 8 6 -0.015768990 0.003674915 -0.003222070 9 1 0.001177965 -0.000425000 0.000502999 10 1 -0.000265717 0.000209440 -0.000185186 11 6 0.013980349 -0.008100671 0.005642300 12 1 -0.000814728 0.000324298 -0.000490865 13 1 -0.000863733 0.000314658 -0.000221555 14 6 0.014006583 0.008107362 0.005648833 15 1 -0.000873097 -0.000321408 -0.000225400 16 1 -0.000802829 -0.000319931 -0.000488244 ------------------------------------------------------------------- Cartesian Forces: Max 0.015768990 RMS 0.005053991 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 = 0.000020135 at pt 45 Maximum DWI gradient std dev = 0.028450849 at pt 33 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.26127 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317593 1.401678 0.505528 2 1 0 0.065027 1.049499 1.502057 3 1 0 0.229606 2.475449 0.399215 4 6 0 1.237032 0.694335 -0.285973 5 1 0 1.830438 1.229348 -1.026169 6 6 0 1.238153 -0.692765 -0.285637 7 1 0 1.832752 -1.227215 -1.025277 8 6 0 0.319365 -1.401116 0.505721 9 1 0 0.065749 -1.048891 1.501985 10 1 0 0.233077 -2.475073 0.399876 11 6 0 -1.450858 -0.707837 -0.237358 12 1 0 -2.031744 -1.242844 0.504579 13 1 0 -1.339522 -1.237637 -1.176541 14 6 0 -1.452136 0.705834 -0.236735 15 1 0 -1.342091 1.236720 -1.175454 16 1 0 -2.033618 1.239112 0.505967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086687 0.000000 3 H 1.082603 1.810160 0.000000 4 C 1.404342 2.167208 2.157953 0.000000 5 H 2.159744 3.088843 2.479345 1.089155 0.000000 6 C 2.420757 2.758181 3.394668 1.387100 2.143294 7 H 3.398550 3.833496 4.278899 2.143316 2.456564 8 C 2.802794 2.657609 3.879067 2.420704 3.398437 9 H 2.657374 2.098390 3.696475 2.758176 3.833544 10 H 3.879111 3.696708 4.950524 3.394623 4.278774 11 C 2.851202 2.900293 3.655474 3.032029 3.891248 12 H 3.537356 3.262859 4.353218 3.881048 4.834395 13 H 3.541380 3.791917 4.328069 3.341296 4.019611 14 C 2.041346 2.333085 2.522742 2.689643 3.416513 15 H 2.368009 3.030528 2.546422 2.781588 3.176048 16 H 2.356824 2.330763 2.581105 3.408974 4.156737 6 7 8 9 10 6 C 0.000000 7 H 1.089151 0.000000 8 C 1.404344 2.159753 0.000000 9 H 2.167245 3.088874 1.086703 0.000000 10 H 2.157946 2.479349 1.082605 1.810148 0.000000 11 C 2.689487 3.416527 2.041199 2.332751 2.522861 12 H 3.408704 4.156324 2.356431 2.330647 2.580459 13 H 2.781188 3.175895 2.368257 3.030662 2.547432 14 C 3.032511 3.892166 2.851086 2.899341 3.655596 15 H 3.342506 4.021586 3.541887 3.791399 4.328998 16 H 3.881143 4.834903 3.536571 3.261035 4.352509 11 12 13 14 15 11 C 0.000000 12 H 1.083574 0.000000 13 H 1.084043 1.818067 0.000000 14 C 1.413671 2.163987 2.161711 0.000000 15 H 2.161748 3.073495 2.474358 1.084040 0.000000 16 H 2.163967 2.481957 3.073579 1.083565 1.818073 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259835 3.9382720 2.4886169 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2403693374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000207 -0.000001 0.000163 Rot= 1.000000 -0.000001 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107304101034 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032877750 -0.007877214 -0.007417531 2 1 0.002351161 0.000871092 0.001116889 3 1 -0.000491400 -0.000407084 -0.000359344 4 6 0.004045093 -0.010433925 -0.005152322 5 1 0.001045102 0.000454261 0.001256432 6 6 0.004013392 0.010448553 -0.005168219 7 1 0.001035833 -0.000450677 0.001248344 8 6 -0.032877405 0.007834043 -0.007410699 9 1 0.002365336 -0.000872556 0.001121530 10 1 -0.000498124 0.000407762 -0.000365402 11 6 0.029466342 -0.016231880 0.012075109 12 1 -0.001764534 0.000646892 -0.000963268 13 1 -0.001759082 0.000633054 -0.000540280 14 6 0.029465960 0.016263434 0.012062041 15 1 -0.001764192 -0.000640208 -0.000542910 16 1 -0.001755731 -0.000645548 -0.000960369 ------------------------------------------------------------------- Cartesian Forces: Max 0.032877750 RMS 0.010501200 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 = 0.000013447 at pt 17 Maximum DWI gradient std dev = 0.010483902 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.52252 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300220 1.397569 0.501502 2 1 0 0.079523 1.054826 1.509586 3 1 0 0.226570 2.473103 0.396985 4 6 0 1.239140 0.688982 -0.288696 5 1 0 1.837392 1.232424 -1.018126 6 6 0 1.240246 -0.687405 -0.288367 7 1 0 1.839657 -1.230267 -1.017273 8 6 0 0.301992 -1.397031 0.501696 9 1 0 0.080312 -1.054217 1.509549 10 1 0 0.230008 -2.472723 0.397615 11 6 0 -1.435257 -0.716347 -0.230927 12 1 0 -2.043177 -1.238963 0.498910 13 1 0 -1.350392 -1.233807 -1.180339 14 6 0 -1.436537 0.714362 -0.230310 15 1 0 -1.352992 1.232852 -1.179272 16 1 0 -2.044997 1.235235 0.500312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087388 0.000000 3 H 1.083107 1.808594 0.000000 4 C 1.417067 2.170799 2.162995 0.000000 5 H 2.167819 3.083986 2.477211 1.088716 0.000000 6 C 2.419640 2.759580 3.389109 1.376387 2.138896 7 H 3.403243 3.834675 4.279851 2.138916 2.462692 8 C 2.794601 2.660251 3.872285 2.419590 3.403137 9 H 2.660033 2.109043 3.701510 2.759585 3.834736 10 H 3.872323 3.701719 4.945827 3.389063 4.279734 11 C 2.831426 2.908779 3.650827 3.021703 3.889425 12 H 3.527438 3.284629 4.352192 3.887274 4.844374 13 H 3.532315 3.810275 4.326193 3.346315 4.033680 14 C 2.004657 2.332723 2.500519 2.676435 3.407001 15 H 2.363312 3.051843 2.553004 2.794292 3.194451 16 H 2.350829 2.358976 2.589018 3.421474 4.168766 6 7 8 9 10 6 C 0.000000 7 H 1.088713 0.000000 8 C 1.417070 2.167830 0.000000 9 H 2.170830 3.084010 1.087397 0.000000 10 H 2.162987 2.477211 1.083110 1.808581 0.000000 11 C 2.676276 3.406980 2.004521 2.332458 2.500606 12 H 3.421240 4.168367 2.350492 2.358967 2.588396 13 H 2.793846 3.194216 2.363527 3.051994 2.553922 14 C 3.022167 3.890288 2.831307 2.907888 3.650914 15 H 3.347534 4.035617 3.532833 3.809829 4.327094 16 H 3.887336 4.844822 3.526639 3.282848 4.351453 11 12 13 14 15 11 C 0.000000 12 H 1.084138 0.000000 13 H 1.084597 1.816550 0.000000 14 C 1.430710 2.171463 2.169179 0.000000 15 H 2.169217 3.066352 2.466660 1.084592 0.000000 16 H 2.171443 2.474199 3.066469 1.084131 1.816557 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372294 3.9731060 2.5035100 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3267352791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000157 0.000000 0.000164 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100387407575 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-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 -0.046251934 -0.011452686 -0.011335992 2 1 0.003170425 0.001236352 0.001418839 3 1 -0.000732418 -0.000572887 -0.000531533 4 6 0.004993127 -0.012401411 -0.006871276 5 1 0.001588987 0.000716969 0.001899648 6 6 0.004958073 0.012415599 -0.006888212 7 1 0.001579710 -0.000712028 0.001892105 8 6 -0.046252858 0.011389177 -0.011339840 9 1 0.003181716 -0.001235062 0.001425535 10 1 -0.000738760 0.000573370 -0.000536852 11 6 0.041945878 -0.021909992 0.017447069 12 1 -0.002376535 0.000978072 -0.001339700 13 1 -0.002314634 0.000959875 -0.000663969 14 6 0.041935777 0.021959928 0.017429063 15 1 -0.002320307 -0.000968017 -0.000668019 16 1 -0.002366247 -0.000977258 -0.001336867 ------------------------------------------------------------------- Cartesian Forces: Max 0.046252858 RMS 0.014726837 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 = 0.006507248 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.78377 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282753 1.393185 0.497025 2 1 0 0.093280 1.060255 1.515853 3 1 0 0.223051 2.470537 0.394485 4 6 0 1.240892 0.684634 -0.291218 5 1 0 1.844791 1.235831 -1.009333 6 6 0 1.241985 -0.683053 -0.290895 7 1 0 1.847019 -1.233652 -1.008510 8 6 0 0.284524 -1.392671 0.497216 9 1 0 0.094111 -1.059639 1.515844 10 1 0 0.226464 -2.470156 0.395094 11 6 0 -1.419302 -0.724408 -0.224244 12 1 0 -2.053643 -1.234547 0.493172 13 1 0 -1.360306 -1.229451 -1.183283 14 6 0 -1.420587 0.722442 -0.223635 15 1 0 -1.362930 1.228461 -1.182234 16 1 0 -2.055420 1.230822 0.494585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088463 0.000000 3 H 1.083867 1.806434 0.000000 4 C 1.428776 2.173386 2.166942 0.000000 5 H 2.175739 3.078178 2.474923 1.088210 0.000000 6 C 2.419031 2.760976 3.384244 1.367688 2.135801 7 H 3.407908 3.835364 4.280968 2.135819 2.469484 8 C 2.785856 2.662901 3.865063 2.418980 3.407807 9 H 2.662691 2.119895 3.706241 2.760990 3.835438 10 H 3.865095 3.706433 4.940695 3.384197 4.280858 11 C 2.810946 2.915625 3.645247 3.011066 3.887571 12 H 3.516210 3.304736 4.349797 3.892619 4.853667 13 H 3.521546 3.826356 4.322763 3.350482 4.047285 14 C 1.967387 2.330607 2.477793 2.662605 3.397585 15 H 2.356972 3.070588 2.558150 2.805271 3.212386 16 H 2.343804 2.385161 2.595832 3.432415 4.180124 6 7 8 9 10 6 C 0.000000 7 H 1.088207 0.000000 8 C 1.428779 2.175750 0.000000 9 H 2.173416 3.078202 1.088471 0.000000 10 H 2.166934 2.474923 1.083870 1.806421 0.000000 11 C 2.662444 3.397537 1.967259 2.330388 2.477855 12 H 3.432211 4.179738 2.343512 2.385226 2.595234 13 H 2.804786 3.212085 2.357156 3.070741 2.558996 14 C 3.011517 3.888390 2.810824 2.914775 3.645310 15 H 3.351709 4.049191 3.522072 3.825963 4.323645 16 H 3.892657 4.854065 3.515403 3.302978 4.349038 11 12 13 14 15 11 C 0.000000 12 H 1.085042 0.000000 13 H 1.085497 1.814178 0.000000 14 C 1.446850 2.178160 2.175877 0.000000 15 H 2.175917 3.057855 2.457913 1.085491 0.000000 16 H 2.178138 2.465370 3.058000 1.085036 1.814185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498946 4.0103623 2.5188667 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4343024726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916154861476E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.11D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054795728 -0.014279679 -0.014752803 2 1 0.003502601 0.001459465 0.001368270 3 1 -0.001003239 -0.000721371 -0.000700443 4 6 0.004820000 -0.011840350 -0.007517923 5 1 0.001979029 0.000929673 0.002430276 6 6 0.004786072 0.011853706 -0.007535063 7 1 0.001970311 -0.000923940 0.002423107 8 6 -0.054798455 0.014202830 -0.014761599 9 1 0.003512570 -0.001457282 0.001374420 10 1 -0.001009205 0.000721267 -0.000705306 11 6 0.050505726 -0.024438413 0.021339271 12 1 -0.002534682 0.001271129 -0.001562598 13 1 -0.002448895 0.001247873 -0.000575840 14 6 0.050492609 0.024501767 0.021316209 15 1 -0.002454961 -0.001256909 -0.000580358 16 1 -0.002523754 -0.001269766 -0.001559620 ------------------------------------------------------------------- Cartesian Forces: Max 0.054798455 RMS 0.017433867 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 = 0.000018830 at pt 45 Maximum DWI gradient std dev = 0.004532793 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.04502 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265243 1.388515 0.492074 2 1 0 0.105994 1.065672 1.520739 3 1 0 0.218901 2.467732 0.391647 4 6 0 1.242255 0.681215 -0.293518 5 1 0 1.852507 1.239538 -0.999797 6 6 0 1.243339 -0.679630 -0.293201 7 1 0 1.854704 -1.237337 -0.998999 8 6 0 0.267014 -1.388026 0.492262 9 1 0 0.106859 -1.065047 1.520752 10 1 0 0.222293 -2.467352 0.392239 11 6 0 -1.403015 -0.731941 -0.217314 12 1 0 -2.062835 -1.229646 0.487507 13 1 0 -1.368987 -1.224617 -1.185276 14 6 0 -1.404303 0.729996 -0.216712 15 1 0 -1.371634 1.223594 -1.184245 16 1 0 -2.064571 1.225926 0.488932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089835 0.000000 3 H 1.084870 1.803710 0.000000 4 C 1.439437 2.174954 2.169873 0.000000 5 H 2.183410 3.071423 2.472498 1.087641 0.000000 6 C 2.418791 2.762247 3.379996 1.360845 2.133910 7 H 3.412446 3.835482 4.282206 2.133926 2.476877 8 C 2.776542 2.665395 3.857371 2.418740 3.412349 9 H 2.665189 2.130720 3.710520 2.762269 3.835566 10 H 3.857399 3.710701 4.935085 3.379950 4.282102 11 C 2.789740 2.920505 3.638592 3.000045 3.885542 12 H 3.503532 3.322630 4.345815 3.896795 4.861980 13 H 3.508942 3.839729 4.317582 3.353507 4.060109 14 C 1.929614 2.326459 2.454510 2.648122 3.388166 15 H 2.348746 3.086302 2.561467 2.814246 3.229452 16 H 2.335483 2.408664 2.601113 3.441516 4.190465 6 7 8 9 10 6 C 0.000000 7 H 1.087638 0.000000 8 C 1.439440 2.183421 0.000000 9 H 2.174984 3.071447 1.089842 0.000000 10 H 2.169865 2.472498 1.084873 1.803697 0.000000 11 C 2.647958 3.388095 1.929493 2.326274 2.454553 12 H 3.441338 4.190092 2.335231 2.408788 2.600539 13 H 2.813726 3.229093 2.348901 3.086450 2.562248 14 C 3.000484 3.886323 2.789617 2.919687 3.638636 15 H 3.354743 4.061989 3.509474 3.839379 4.318448 16 H 3.896811 4.862337 3.502720 3.320892 4.345043 11 12 13 14 15 11 C 0.000000 12 H 1.086207 0.000000 13 H 1.086664 1.810982 0.000000 14 C 1.461938 2.183984 2.181715 0.000000 15 H 2.181756 3.048098 2.448213 1.086658 0.000000 16 H 2.183960 2.455572 3.048273 1.086201 1.810990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643481 4.0503515 2.5348459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5668295447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817396889844E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059512007 -0.016378174 -0.017594799 2 1 0.003463899 0.001558666 0.001104801 3 1 -0.001283377 -0.000845977 -0.000862562 4 6 0.003932550 -0.010026141 -0.007423440 5 1 0.002222918 0.001087941 0.002847257 6 6 0.003901658 0.010038043 -0.007440411 7 1 0.002214935 -0.001081739 0.002840496 8 6 -0.059515776 0.016293054 -0.017606375 9 1 0.003472845 -0.001556321 0.001110220 10 1 -0.001288869 0.000845197 -0.000867032 11 6 0.055838771 -0.024686490 0.023966341 12 1 -0.002364374 0.001499349 -0.001641654 13 1 -0.002275204 0.001472976 -0.000364223 14 6 0.055826606 0.024759073 0.023939091 15 1 -0.002281177 -0.001482355 -0.000368929 16 1 -0.002353397 -0.001497100 -0.001638782 ------------------------------------------------------------------- Cartesian Forces: Max 0.059515776 RMS 0.018976951 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 = 0.000014010 at pt 45 Maximum DWI gradient std dev = 0.003305951 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30626 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247746 1.383589 0.486658 2 1 0 0.117449 1.070986 1.524221 3 1 0 0.214035 2.464693 0.388425 4 6 0 1.243227 0.678586 -0.295596 5 1 0 1.860435 1.243503 -0.989519 6 6 0 1.244302 -0.676998 -0.295283 7 1 0 1.862605 -1.241280 -0.988743 8 6 0 0.249516 -1.383125 0.486842 9 1 0 0.118343 -1.070354 1.524251 10 1 0 0.217409 -2.464317 0.389002 11 6 0 -1.386444 -0.738916 -0.210151 12 1 0 -2.070556 -1.224330 0.482063 13 1 0 -1.376249 -1.219371 -1.186305 14 6 0 -1.387736 0.736993 -0.209557 15 1 0 -1.378917 1.218317 -1.185290 16 1 0 -2.072255 1.220619 0.483496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091438 0.000000 3 H 1.086081 1.800495 0.000000 4 C 1.449114 2.175566 2.171934 0.000000 5 H 2.190773 3.063764 2.469952 1.087017 0.000000 6 C 2.418796 2.763303 3.376260 1.355584 2.133051 7 H 3.416799 3.834989 4.283528 2.133066 2.484785 8 C 2.766715 2.667632 3.849241 2.418744 3.416706 9 H 2.667429 2.141340 3.714272 2.763331 3.835082 10 H 3.849265 3.714443 4.929012 3.376213 4.283432 11 C 2.767877 2.923267 3.630831 2.988608 3.883249 12 H 3.489382 3.337954 4.340164 3.899615 4.869132 13 H 3.494505 3.850172 4.310581 3.355184 4.071928 14 C 1.891455 2.320155 2.430679 2.633017 3.378683 15 H 2.338537 3.098753 2.562719 2.821081 3.245359 16 H 2.325720 2.429054 2.604588 3.448652 4.199564 6 7 8 9 10 6 C 0.000000 7 H 1.087015 0.000000 8 C 1.449116 2.190783 0.000000 9 H 2.175596 3.063790 1.091444 0.000000 10 H 2.171927 2.469954 1.086084 1.800483 0.000000 11 C 2.632851 3.378594 1.891341 2.319998 2.430708 12 H 3.448496 4.199205 2.325505 2.429228 2.604038 13 H 2.820528 3.244949 2.338664 3.098892 2.563441 14 C 2.989037 3.883994 2.767754 2.922476 3.630861 15 H 3.356428 4.073784 3.495042 3.849859 4.311432 16 H 3.899615 4.869452 3.488569 3.336232 4.339383 11 12 13 14 15 11 C 0.000000 12 H 1.087565 0.000000 13 H 1.088034 1.807080 0.000000 14 C 1.475909 2.188920 2.186671 0.000000 15 H 2.186713 3.037261 2.437690 1.088028 0.000000 16 H 2.188894 2.444950 3.037468 1.087559 1.807089 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807706 4.0931712 2.5515139 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7260442699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712964355607E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061469162 -0.017762592 -0.019808542 2 1 0.003188817 0.001568866 0.000747271 3 1 -0.001547104 -0.000938125 -0.001011531 4 6 0.002726489 -0.007926250 -0.006928966 5 1 0.002350839 0.001195446 0.003167676 6 6 0.002699051 0.007936450 -0.006945690 7 1 0.002343643 -0.001189015 0.003161320 8 6 -0.061473192 0.017672895 -0.019821385 9 1 0.003196883 -0.001566784 0.000751950 10 1 -0.001552030 0.000936666 -0.001015624 11 6 0.058690826 -0.023578268 0.025582130 12 1 -0.002002236 0.001657062 -0.001607209 13 1 -0.001918723 0.001631811 -0.000106927 14 6 0.058681747 0.023656764 0.025551809 15 1 -0.001924222 -0.001641074 -0.000111631 16 1 -0.001991625 -0.001653853 -0.001604651 ------------------------------------------------------------------- Cartesian Forces: Max 0.061473192 RMS 0.019694908 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 = 0.000010192 at pt 45 Maximum DWI gradient std dev = 0.002477189 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.56750 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230309 1.378452 0.480802 2 1 0 0.127529 1.076145 1.526354 3 1 0 0.208425 2.461452 0.384786 4 6 0 1.243821 0.676591 -0.297464 5 1 0 1.868499 1.247686 -0.978486 6 6 0 1.244890 -0.675000 -0.297156 7 1 0 1.870647 -1.245441 -0.977731 8 6 0 0.232077 -1.378015 0.480982 9 1 0 0.128448 -1.075506 1.526399 10 1 0 0.211784 -2.461082 0.385350 11 6 0 -1.369648 -0.745334 -0.202779 12 1 0 -2.076725 -1.218678 0.476961 13 1 0 -1.382008 -1.213775 -1.186419 14 6 0 -1.370941 0.743434 -0.202195 15 1 0 -1.384693 1.212691 -1.185420 16 1 0 -2.078389 1.214979 0.478402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093221 0.000000 3 H 1.087468 1.796885 0.000000 4 C 1.457914 2.175330 2.173301 0.000000 5 H 2.197792 3.055262 2.467303 1.086353 0.000000 6 C 2.418938 2.764090 3.372927 1.351592 2.133032 7 H 3.420942 3.833884 4.284915 2.133046 2.493129 8 C 2.756468 2.669575 3.840745 2.418886 3.420852 9 H 2.669375 2.151652 3.717493 2.764123 3.833986 10 H 3.840765 3.717656 4.922535 3.372882 4.284824 11 C 2.745471 2.923906 3.622019 2.976753 3.880650 12 H 3.473832 3.350549 4.332871 3.901001 4.875047 13 H 3.478338 3.857664 4.301797 3.355400 4.082625 14 C 1.853034 2.311707 2.406353 2.617351 3.369106 15 H 2.326371 3.107921 2.561831 2.825766 3.259955 16 H 2.314479 2.446129 2.606143 3.453825 4.207317 6 7 8 9 10 6 C 0.000000 7 H 1.086351 0.000000 8 C 1.457915 2.197801 0.000000 9 H 2.175361 3.055291 1.093227 0.000000 10 H 2.173295 2.467306 1.087471 1.796874 0.000000 11 C 2.617185 3.369001 1.852927 2.311572 2.406370 12 H 3.453689 4.206970 2.314298 2.446346 2.605616 13 H 2.825183 3.259497 2.326472 3.108050 2.562500 14 C 2.977171 3.881363 2.745349 2.923140 3.622037 15 H 3.356649 4.084457 3.478879 3.857383 4.302634 16 H 3.900986 4.875333 3.473021 3.348843 4.332086 11 12 13 14 15 11 C 0.000000 12 H 1.089064 0.000000 13 H 1.089558 1.802634 0.000000 14 C 1.488768 2.193004 2.190773 0.000000 15 H 2.190815 3.025554 2.426467 1.089552 0.000000 16 H 2.192977 2.433658 3.025793 1.089059 1.802644 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992000 4.1387777 2.5688707 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9121185522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000027 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606654951718E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061359112 -0.018450076 -0.021361499 2 1 0.002780404 0.001521206 0.000372268 3 1 -0.001773384 -0.000992637 -0.001142765 4 6 0.001448240 -0.006012390 -0.006247594 5 1 0.002390103 0.001257510 0.003406505 6 6 0.001424035 0.006020872 -0.006264116 7 1 0.002383675 -0.001251019 0.003400537 8 6 -0.061362663 0.018358653 -0.021374457 9 1 0.002787682 -0.001519607 0.000376266 10 1 -0.001777686 0.000990542 -0.001146494 11 6 0.059554153 -0.021707831 0.026352049 12 1 -0.001549748 0.001747519 -0.001489437 13 1 -0.001475159 0.001729480 0.000145380 14 6 0.059549151 0.021789492 0.026319855 15 1 -0.001479910 -0.001738301 0.000140820 16 1 -0.001539781 -0.001743411 -0.001487317 ------------------------------------------------------------------- Cartesian Forces: Max 0.061362663 RMS 0.019788695 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= -0.0038967965 Current lowest Hessian eigenvalue = 0.0003046665 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007937 at pt 45 Maximum DWI gradient std dev = 0.001968203 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.82875 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212974 1.373162 0.474539 2 1 0 0.136200 1.081140 1.527238 3 1 0 0.202076 2.458055 0.380698 4 6 0 1.244061 0.675084 -0.299141 5 1 0 1.876663 1.252057 -0.966658 6 6 0 1.245122 -0.673491 -0.298838 7 1 0 1.878790 -1.249789 -0.965923 8 6 0 0.214741 -1.372751 0.474716 9 1 0 0.137144 -1.080496 1.527296 10 1 0 0.205421 -2.457693 0.381250 11 6 0 -1.352684 -0.751214 -0.195222 12 1 0 -2.081347 -1.212756 0.472300 13 1 0 -1.386261 -1.207874 -1.185705 14 6 0 -1.353978 0.749338 -0.194647 15 1 0 -1.388961 1.206761 -1.184722 16 1 0 -2.082977 1.209071 0.473747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095147 0.000000 3 H 1.088998 1.792984 0.000000 4 C 1.465958 2.174373 2.174143 0.000000 5 H 2.204445 3.045972 2.464557 1.085662 0.000000 6 C 2.419139 2.764596 3.369910 1.348576 2.133673 7 H 3.424872 3.832193 4.286358 2.133687 2.501847 8 C 2.745913 2.671245 3.831980 2.419087 3.424786 9 H 2.671046 2.161636 3.720248 2.764634 3.832302 10 H 3.831998 3.720405 4.915748 3.369866 4.286274 11 C 2.722653 2.922527 3.612252 2.964491 3.877742 12 H 3.457005 3.360412 4.324033 3.900948 4.879728 13 H 3.460594 3.862322 4.291324 3.354120 4.092177 14 C 1.814471 2.301220 2.381604 2.601199 3.359430 15 H 2.312364 3.113940 2.558842 2.828380 3.273210 16 H 2.301807 2.459870 2.605779 3.457120 4.213711 6 7 8 9 10 6 C 0.000000 7 H 1.085659 0.000000 8 C 1.465959 2.204454 0.000000 9 H 2.174405 3.046003 1.095153 0.000000 10 H 2.174137 2.464563 1.089000 1.792973 0.000000 11 C 2.601033 3.359312 1.814372 2.301104 2.381612 12 H 3.457001 4.213376 2.301657 2.460124 2.605276 13 H 2.827769 3.272708 2.312443 3.114059 2.559462 14 C 2.964898 3.878423 2.722533 2.921784 3.612260 15 H 3.355374 4.093984 3.461137 3.862069 4.292149 16 H 3.900920 4.879984 3.456199 3.358723 4.323248 11 12 13 14 15 11 C 0.000000 12 H 1.090668 0.000000 13 H 1.091202 1.797817 0.000000 14 C 1.500553 2.196291 2.194064 0.000000 15 H 2.194104 3.013168 2.414636 1.091196 0.000000 16 H 2.196262 2.421828 3.013439 1.090663 1.797827 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195734 4.1870488 2.5868706 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1242341944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501420108974E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059555847 -0.018453009 -0.022227105 2 1 0.002311123 0.001439988 0.000025537 3 1 -0.001946668 -0.001006353 -0.001253274 4 6 0.000233035 -0.004441060 -0.005491873 5 1 0.002361269 0.001279144 0.003572497 6 6 0.000211607 0.004447941 -0.005508225 7 1 0.002355577 -0.001272730 0.003566883 8 6 -0.059558266 0.018362267 -0.022239245 9 1 0.002317694 -0.001438979 0.000028921 10 1 -0.001950294 0.001003723 -0.001256629 11 6 0.058696538 -0.019398438 0.026360226 12 1 -0.001076275 0.001776912 -0.001313844 13 1 -0.001012244 0.001773407 0.000362676 14 6 0.058695948 0.019480752 0.026327391 15 1 -0.001016083 -0.001781506 0.000358321 16 1 -0.001067114 -0.001772058 -0.001312256 ------------------------------------------------------------------- Cartesian Forces: Max 0.059558266 RMS 0.019355751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001661208 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.09001 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195776 1.367780 0.467900 2 1 0 0.143498 1.086001 1.526996 3 1 0 0.194999 2.454556 0.376113 4 6 0 1.243966 0.673941 -0.300649 5 1 0 1.884925 1.256600 -0.953950 6 6 0 1.245021 -0.672347 -0.300351 7 1 0 1.887034 -1.254310 -0.953233 8 6 0 0.197543 -1.367395 0.468073 9 1 0 0.144463 -1.085355 1.527065 10 1 0 0.198332 -2.454204 0.376654 11 6 0 -1.335602 -0.756579 -0.187499 12 1 0 -2.084482 -1.206607 0.468149 13 1 0 -1.389067 -1.201683 -1.184267 14 6 0 -1.336896 0.754727 -0.186933 15 1 0 -1.391779 1.200543 -1.183299 16 1 0 -2.086082 1.202940 0.469601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097186 0.000000 3 H 1.090645 1.788890 0.000000 4 C 1.473357 2.172812 2.174609 0.000000 5 H 2.210711 3.035913 2.461711 1.084952 0.000000 6 C 2.419347 2.764840 3.367146 1.346288 2.134831 7 H 3.428604 3.829949 4.287870 2.134843 2.510910 8 C 2.735175 2.672712 3.823058 2.419295 3.428521 9 H 2.672515 2.171356 3.722662 2.764882 3.830065 10 H 3.823073 3.722814 4.908760 3.367103 4.287792 11 C 2.699550 2.919303 3.601636 2.951840 3.874549 12 H 3.439048 3.367656 4.313771 3.899498 4.883232 13 H 3.441442 3.864350 4.279268 3.351359 4.100637 14 C 1.775873 2.288856 2.356510 2.584628 3.349675 15 H 2.296684 3.117033 2.553855 2.829051 3.285200 16 H 2.287805 2.470381 2.603577 3.458662 4.218800 6 7 8 9 10 6 C 0.000000 7 H 1.084950 0.000000 8 C 1.473356 2.210719 0.000000 9 H 2.172845 3.035948 1.097191 0.000000 10 H 2.174606 2.461719 1.090647 1.788881 0.000000 11 C 2.584463 3.349547 1.775783 2.288758 2.356513 12 H 3.458558 4.218476 2.287683 2.470668 2.603096 13 H 2.828414 3.284659 2.296742 3.117141 2.554431 14 C 2.952236 3.875199 2.699433 2.918581 3.601637 15 H 3.352615 4.102420 3.441988 3.864123 4.280080 16 H 3.899458 4.883460 3.438251 3.365985 4.312990 11 12 13 14 15 11 C 0.000000 12 H 1.092347 0.000000 13 H 1.092942 1.792792 0.000000 14 C 1.511306 2.198829 2.196574 0.000000 15 H 2.196611 3.000248 2.402228 1.092936 0.000000 16 H 2.198798 2.409548 3.000553 1.092342 1.792802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417732 4.2378372 2.6054420 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3610946717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000181 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399846759861E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.00D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056222016 -0.017768531 -0.022371198 2 1 0.001831207 0.001343555 -0.000266338 3 1 -0.002055357 -0.000977001 -0.001340956 4 6 -0.000844660 -0.003217558 -0.004715111 5 1 0.002278810 0.001263746 0.003668418 6 6 -0.000863733 0.003223017 -0.004731296 7 1 0.002273804 -0.001257515 0.003663131 8 6 -0.056222763 0.017680750 -0.022381745 9 1 0.001837136 -0.001343150 -0.000263485 10 1 -0.002058280 0.000973952 -0.001343931 11 6 0.056223939 -0.016805566 0.025631704 12 1 -0.000628426 0.001751497 -0.001100882 13 1 -0.000577171 0.001770248 0.000528110 14 6 0.056227692 0.016886140 0.025599395 15 1 -0.000580012 -0.001777491 0.000524044 16 1 -0.000620170 -0.001746092 -0.001099859 ------------------------------------------------------------------- Cartesian Forces: Max 0.056227692 RMS 0.018429335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006508 at pt 29 Maximum DWI gradient std dev = 0.001489246 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35128 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178753 1.362375 0.460905 2 1 0 0.149500 1.090813 1.525749 3 1 0 0.187194 2.451019 0.370949 4 6 0 1.243551 0.673065 -0.302008 5 1 0 1.893336 1.261318 -0.940206 6 6 0 1.244601 -0.671469 -0.301715 7 1 0 1.895427 -1.259005 -0.939508 8 6 0 0.180520 -1.362017 0.461076 9 1 0 0.150486 -1.090167 1.525828 10 1 0 0.190518 -2.450679 0.371480 11 6 0 -1.318449 -0.761439 -0.179623 12 1 0 -2.086225 -1.200246 0.464565 13 1 0 -1.390523 -1.195181 -1.182211 14 6 0 -1.319741 0.759611 -0.179067 15 1 0 -1.393243 1.194016 -1.181258 16 1 0 -2.087794 1.196599 0.466019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099315 0.000000 3 H 1.092387 1.784697 0.000000 4 C 1.480196 2.170751 2.174829 0.000000 5 H 2.216556 3.025057 2.458747 1.084232 0.000000 6 C 2.419534 2.764871 3.364598 1.344535 2.136397 7 H 3.432165 3.827192 4.289480 2.136409 2.520324 8 C 2.724392 2.674110 3.814106 2.419481 3.432086 9 H 2.673914 2.180980 3.724928 2.764917 3.827314 10 H 3.814120 3.725075 4.901699 3.364557 4.289409 11 C 2.676280 2.914448 3.590261 2.938813 3.871123 12 H 3.420111 3.372466 4.302201 3.896708 4.885651 13 H 3.421045 3.863999 4.265709 3.347155 4.108124 14 C 1.737346 2.274810 2.331144 2.567697 3.339896 15 H 2.279521 3.117466 2.546995 2.827924 3.296095 16 H 2.272607 2.477843 2.599650 3.458586 4.222684 6 7 8 9 10 6 C 0.000000 7 H 1.084229 0.000000 8 C 1.480194 2.216563 0.000000 9 H 2.170785 3.025096 1.099319 0.000000 10 H 2.174827 2.458758 1.092389 1.784689 0.000000 11 C 2.567533 3.339760 1.737267 2.274729 2.331143 12 H 3.458495 4.222372 2.272513 2.478159 2.599193 13 H 2.827264 3.295519 2.279561 3.117565 2.547532 14 C 2.939198 3.871742 2.676167 2.913745 3.590257 15 H 3.348410 4.109879 3.421592 3.863794 4.266509 16 H 3.896659 4.885852 3.419326 3.370815 4.301428 11 12 13 14 15 11 C 0.000000 12 H 1.094079 0.000000 13 H 1.094765 1.787707 0.000000 14 C 1.521051 2.200636 2.198300 0.000000 15 H 2.198334 2.986879 2.389199 1.094759 0.000000 16 H 2.200604 2.396846 2.987216 1.094075 1.787716 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656570 4.2910030 2.6244969 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6212489537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000203 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304453187346E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051384793 -0.016373684 -0.021745748 2 1 0.001375837 0.001245711 -0.000488114 3 1 -0.002089912 -0.000902350 -0.001404047 4 6 -0.001737838 -0.002289284 -0.003937491 5 1 0.002152354 0.001212336 0.003691273 6 6 -0.001754881 0.002293534 -0.003953455 7 1 0.002147985 -0.001206383 0.003686289 8 6 -0.051383483 0.016291231 -0.021754060 9 1 0.001381182 -0.001245863 -0.000485719 10 1 -0.002092120 0.000899020 -0.001406635 11 6 0.052127362 -0.013989399 0.024149660 12 1 -0.000238057 0.001675699 -0.000866360 13 1 -0.000203063 0.001724107 0.000632536 14 6 0.052135076 0.014065700 0.024118964 15 1 -0.000204885 -0.001730405 0.000628807 16 1 -0.000230764 -0.001669970 -0.000865901 ------------------------------------------------------------------- Cartesian Forces: Max 0.052135076 RMS 0.017003034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006748 at pt 29 Maximum DWI gradient std dev = 0.001431196 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.61255 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161947 1.357032 0.453559 2 1 0 0.154322 1.095729 1.523603 3 1 0 0.178626 2.447524 0.365055 4 6 0 1.242820 0.672383 -0.303233 5 1 0 1.902013 1.266237 -0.925154 6 6 0 1.243864 -0.670786 -0.302945 7 1 0 1.904086 -1.263900 -0.924476 8 6 0 0.163715 -1.356702 0.453728 9 1 0 0.155329 -1.095084 1.523691 10 1 0 0.181942 -2.447198 0.365576 11 6 0 -1.301269 -0.765780 -0.171598 12 1 0 -2.086676 -1.193651 0.461602 13 1 0 -1.390744 -1.188296 -1.179636 14 6 0 -1.302558 0.763978 -0.171052 15 1 0 -1.393470 1.187107 -1.178698 16 1 0 -2.088218 1.190027 0.463058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101513 0.000000 3 H 1.094205 1.780498 0.000000 4 C 1.486528 2.168266 2.174912 0.000000 5 H 2.221919 3.013288 2.455635 1.083506 0.000000 6 C 2.419688 2.764770 3.362263 1.343169 2.138308 7 H 3.435596 3.823953 4.291244 2.138319 2.530138 8 C 2.713735 2.675656 3.805288 2.419637 3.435521 9 H 2.675462 2.190813 3.727338 2.764819 3.824080 10 H 3.805300 3.727482 4.894723 3.362225 4.291180 11 C 2.652953 2.908207 3.578186 2.925411 3.867552 12 H 3.400346 3.375082 4.289414 3.892634 4.887104 13 H 3.399540 3.861541 4.250668 3.341536 4.114819 14 C 1.699008 2.259295 2.305568 2.550453 3.330197 15 H 2.261075 3.115516 2.538367 2.825138 3.306169 16 H 2.256374 2.482465 2.594125 3.457017 4.225503 6 7 8 9 10 6 C 0.000000 7 H 1.083503 0.000000 8 C 1.486525 2.221925 0.000000 9 H 2.168303 3.013333 1.101515 0.000000 10 H 2.174912 2.455649 1.094205 1.780492 0.000000 11 C 2.550290 3.330053 1.698941 2.259231 2.305566 12 H 3.456938 4.225202 2.256304 2.482808 2.593690 13 H 2.824457 3.305560 2.261101 3.115607 2.538868 14 C 2.925784 3.868140 2.652846 2.907525 3.578179 15 H 3.342789 4.116545 3.400089 3.861357 4.251456 16 H 3.892577 4.887280 3.399576 3.373452 4.288652 11 12 13 14 15 11 C 0.000000 12 H 1.095846 0.000000 13 H 1.096661 1.782698 0.000000 14 C 1.529759 2.201682 2.199180 0.000000 15 H 2.199209 2.973067 2.375405 1.096656 0.000000 16 H 2.201649 2.383679 2.973438 1.095844 1.782707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910701 4.3464329 2.6439288 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9032495432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000178 0.000000 0.000292 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217867277688E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044986991 -0.014225730 -0.020288395 2 1 0.000970316 0.001157097 -0.000630622 3 1 -0.002040675 -0.000779845 -0.001440551 4 6 -0.002405567 -0.001589765 -0.003159494 5 1 0.001987257 0.001122496 0.003631402 6 6 -0.002420789 0.001593045 -0.003175126 7 1 0.001983476 -0.001116915 0.003626710 8 6 -0.044983469 0.014151220 -0.020293973 9 1 0.000975119 -0.001157714 -0.000628624 10 1 -0.002042170 0.000776396 -0.001442743 11 6 0.046315702 -0.010962630 0.021867638 12 1 0.000072041 0.001550756 -0.000622359 13 1 0.000085793 0.001635006 0.000671189 14 6 0.046326677 0.011031853 0.021839538 15 1 0.000084951 -0.001640316 0.000667839 16 1 0.000078331 -0.001544955 -0.000622430 ------------------------------------------------------------------- Cartesian Forces: Max 0.046326677 RMS 0.015045906 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 = 0.000007280 at pt 19 Maximum DWI gradient std dev = 0.001508737 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.87381 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145427 1.351882 0.445836 2 1 0 0.158111 1.101027 1.520634 3 1 0 0.169192 2.444186 0.358141 4 6 0 1.241758 0.671841 -0.304330 5 1 0 1.911187 1.271407 -0.908319 6 6 0 1.242797 -0.670242 -0.304048 7 1 0 1.913244 -1.269044 -0.907662 8 6 0 0.147197 -1.351579 0.446003 9 1 0 0.159139 -1.100385 1.520732 10 1 0 0.172502 -2.443876 0.358652 11 6 0 -1.284122 -0.769543 -0.163414 12 1 0 -2.085935 -1.186754 0.459345 13 1 0 -1.389860 -1.180884 -1.176629 14 6 0 -1.285406 0.767767 -0.162878 15 1 0 -1.392589 1.179673 -1.175707 16 1 0 -2.087449 1.183157 0.460799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103757 0.000000 3 H 1.096077 1.776398 0.000000 4 C 1.492363 2.165407 2.174965 0.000000 5 H 2.226684 3.000353 2.452321 1.082782 0.000000 6 C 2.419821 2.764671 3.360177 1.342084 2.140535 7 H 3.438951 3.820255 4.293257 2.140546 2.540452 8 C 2.703461 2.677728 3.796846 2.419771 3.438881 9 H 2.677537 2.201413 3.730376 2.764724 3.820387 10 H 3.796856 3.730516 4.888064 3.360141 4.293201 11 C 2.629685 2.900877 3.565417 2.911618 3.863983 12 H 3.379916 3.375799 4.275461 3.887302 4.887744 13 H 3.377041 3.857274 4.234064 3.334503 4.120999 14 C 1.661026 2.242547 2.279846 2.532937 3.320774 15 H 2.241551 3.111449 2.528012 2.820811 3.315848 16 H 2.239291 2.484459 2.587114 3.454054 4.227453 6 7 8 9 10 6 C 0.000000 7 H 1.082780 0.000000 8 C 1.492359 2.226689 0.000000 9 H 2.165446 3.000404 1.103758 0.000000 10 H 2.174967 2.452339 1.096077 1.776393 0.000000 11 C 2.532777 3.320626 1.660972 2.242500 2.279846 12 H 3.453985 4.227164 2.239246 2.484826 2.586704 13 H 2.820113 3.315209 2.241566 3.111533 2.528481 14 C 2.911977 3.864539 2.629585 2.900215 3.565409 15 H 3.335751 4.122693 3.377591 3.857111 4.234841 16 H 3.887238 4.887895 3.379164 3.374194 4.274715 11 12 13 14 15 11 C 0.000000 12 H 1.097633 0.000000 13 H 1.098630 1.777911 0.000000 14 C 1.537311 2.201854 2.199055 0.000000 15 H 2.199079 2.958733 2.360559 1.098625 0.000000 16 H 2.201821 2.369912 2.959137 1.097632 1.777918 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178335 4.4040449 2.6635876 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2055693239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000216 0.000000 0.000339 Rot= 1.000000 0.000000 0.000259 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142925455259E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036933008 -0.011269176 -0.017927656 2 1 0.000633828 0.001086442 -0.000687915 3 1 -0.001895142 -0.000606778 -0.001447478 4 6 -0.002795578 -0.001056094 -0.002366650 5 1 0.001784179 0.000986585 0.003469355 6 6 -0.002809099 0.001058679 -0.002381759 7 1 0.001780943 -0.000981490 0.003464955 8 6 -0.036927448 0.011205596 -0.017930216 9 1 0.000638120 -0.001087389 -0.000686269 10 1 -0.001895943 0.000603403 -0.001449264 11 6 0.038646950 -0.007731403 0.018721894 12 1 0.000284011 0.001373071 -0.000378462 13 1 0.000269414 0.001496901 0.000642077 14 6 0.038660067 0.007790363 0.018697243 15 1 0.000269455 -0.001501219 0.000639149 16 1 0.000289250 -0.001367490 -0.000379005 ------------------------------------------------------------------- Cartesian Forces: Max 0.038660067 RMS 0.012516100 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 = 0.000007989 at pt 19 Maximum DWI gradient std dev = 0.001812619 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.13507 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129328 1.347165 0.437647 2 1 0 0.161067 1.107276 1.516869 3 1 0 0.158665 2.441213 0.349598 4 6 0 1.240326 0.671401 -0.305282 5 1 0 1.921333 1.276904 -0.888798 6 6 0 1.241358 -0.669801 -0.305008 7 1 0 1.923372 -1.274511 -0.888166 8 6 0 0.131101 -1.346890 0.437813 9 1 0 0.162120 -1.106640 1.516975 10 1 0 0.161973 -2.440922 0.350100 11 6 0 -1.267119 -0.772576 -0.155034 12 1 0 -2.084081 -1.179423 0.457965 13 1 0 -1.388036 -1.172679 -1.173260 14 6 0 -1.268396 0.770826 -0.154510 15 1 0 -1.390763 1.171446 -1.172354 16 1 0 -2.085566 1.175857 0.459415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106017 0.000000 3 H 1.097978 1.772545 0.000000 4 C 1.497637 2.162179 2.175107 0.000000 5 H 2.230623 2.985724 2.448722 1.082079 0.000000 6 C 2.419979 2.764827 3.358443 1.341203 2.143091 7 H 3.442319 3.816126 4.295679 2.143101 2.551416 8 C 2.694056 2.681080 3.789231 2.419932 3.442256 9 H 2.680892 2.213916 3.734976 2.764884 3.816263 10 H 3.789240 3.735112 4.882137 3.358411 4.295631 11 C 2.606653 2.892891 3.551895 2.897400 3.860700 12 H 3.359053 3.375049 4.260359 3.880692 4.887807 13 H 3.353659 3.851585 4.215637 3.326004 4.127142 14 C 1.623715 2.224876 2.254068 2.515215 3.312049 15 H 2.221184 3.105514 2.515825 2.815046 3.325884 16 H 2.221616 2.484004 2.578713 3.449753 4.228845 6 7 8 9 10 6 C 0.000000 7 H 1.082077 0.000000 8 C 1.497632 2.230626 0.000000 9 H 2.162223 2.985782 1.106017 0.000000 10 H 2.175111 2.448743 1.097977 1.772543 0.000000 11 C 2.515057 3.311896 1.623677 2.224845 2.254073 12 H 3.449693 4.228568 2.221595 2.484394 2.578328 13 H 2.814331 3.325218 2.221190 3.105593 2.516266 14 C 2.897745 3.861223 2.606562 2.892251 3.551889 15 H 3.327242 4.128796 3.354210 3.851443 4.216404 16 H 3.880621 4.887931 3.358324 3.373473 4.259634 11 12 13 14 15 11 C 0.000000 12 H 1.099417 0.000000 13 H 1.100676 1.773533 0.000000 14 C 1.543403 2.200895 2.197585 0.000000 15 H 2.197601 2.943674 2.344127 1.100671 0.000000 16 H 2.200862 2.355282 2.944113 1.099418 1.773539 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456560 4.4637481 2.6831853 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5258551190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000262 0.000000 0.000404 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826679927505E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027165030 -0.007460202 -0.014602364 2 1 0.000382037 0.001041596 -0.000656395 3 1 -0.001633748 -0.000381880 -0.001419291 4 6 -0.002820272 -0.000633391 -0.001526682 5 1 0.001535912 0.000787777 0.003168066 6 6 -0.002832134 0.000635619 -0.001540962 7 1 0.001533177 -0.000783332 0.003163983 8 6 -0.027158034 0.007410960 -0.014601955 9 1 0.000385827 -0.001042695 -0.000655087 10 1 -0.001633897 0.000378819 -0.001420651 11 6 0.028984504 -0.004357021 0.014654914 12 1 0.000382045 0.001131660 -0.000143729 13 1 0.000327318 0.001293956 0.000546430 14 6 0.028998080 0.004402097 0.014634404 15 1 0.000328072 -0.001297308 0.000543972 16 1 0.000386144 -0.001126656 -0.000144653 ------------------------------------------------------------------- Cartesian Forces: Max 0.028998080 RMS 0.009385631 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 = 0.000008672 at pt 19 Maximum DWI gradient std dev = 0.002623184 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 3.39628 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114006 1.343484 0.428739 2 1 0 0.163544 1.115913 1.512217 3 1 0 0.146586 2.439106 0.337894 4 6 0 1.238448 0.671042 -0.305983 5 1 0 1.933558 1.282777 -0.864690 6 6 0 1.239472 -0.669440 -0.305719 7 1 0 1.935576 -1.280349 -0.864089 8 6 0 0.115785 -1.343238 0.428906 9 1 0 0.164626 -1.115286 1.512333 10 1 0 0.149895 -2.438839 0.338386 11 6 0 -1.250594 -0.774516 -0.146370 12 1 0 -2.081164 -1.171447 0.457918 13 1 0 -1.385609 -1.163185 -1.169552 14 6 0 -1.251862 0.772792 -0.145859 15 1 0 -1.388328 1.161928 -1.168666 16 1 0 -2.082620 1.167918 0.459358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108226 0.000000 3 H 1.099865 1.769226 0.000000 4 C 1.502120 2.158513 2.175498 0.000000 5 H 2.233252 2.968245 2.444703 1.081459 0.000000 6 C 2.420323 2.765862 3.357335 1.340482 2.146009 7 H 3.445870 3.811692 4.298790 2.146018 2.563127 8 C 2.686722 2.687613 3.783564 2.420280 3.445815 9 H 2.687431 2.231199 3.743439 2.765923 3.811832 10 H 3.783571 3.743570 4.877946 3.357307 4.298752 11 C 2.584338 2.885206 3.537511 2.882783 3.858401 12 H 3.338338 3.373763 4.244216 3.872742 4.887791 13 H 3.329680 3.845263 4.194820 3.315994 4.134313 14 C 1.587906 2.206880 2.228514 2.497525 3.305103 15 H 2.200380 3.097992 2.501373 2.808050 3.337954 16 H 2.203844 2.481224 2.569053 3.444143 4.230364 6 7 8 9 10 6 C 0.000000 7 H 1.081456 0.000000 8 C 1.502115 2.233256 0.000000 9 H 2.158560 2.968314 1.108224 0.000000 10 H 2.175504 2.444729 1.099863 1.769225 0.000000 11 C 2.497370 3.304945 1.587884 2.206868 2.228526 12 H 3.444093 4.230102 2.203846 2.481636 2.568695 13 H 2.807320 3.337260 2.200380 3.098069 2.501788 14 C 2.883111 3.858886 2.584258 2.884592 3.537511 15 H 3.317216 4.135918 3.330232 3.845143 4.195576 16 H 3.872663 4.887885 3.337636 3.372223 4.243518 11 12 13 14 15 11 C 0.000000 12 H 1.101165 0.000000 13 H 1.102812 1.769893 0.000000 14 C 1.547308 2.198261 2.194047 0.000000 15 H 2.194054 2.927530 2.325114 1.102808 0.000000 16 H 2.198232 2.339365 2.928004 1.101168 1.769898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736866 4.5251120 2.7018770 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8568672878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000333 0.000000 0.000500 Rot= 1.000000 0.000000 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400715282254E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015895159 -0.002864267 -0.010338560 2 1 0.000226998 0.001029086 -0.000538701 3 1 -0.001222749 -0.000113027 -0.001343631 4 6 -0.002304771 -0.000274381 -0.000575766 5 1 0.001215011 0.000490712 0.002653550 6 6 -0.002314934 0.000276727 -0.000588690 7 1 0.001212747 -0.000487213 0.002649848 8 6 -0.015887805 0.002832940 -0.010335829 9 1 0.000230269 -0.001030094 -0.000537759 10 1 -0.001222343 0.000110603 -0.001344538 11 6 0.017389850 -0.001117006 0.009696142 12 1 0.000351479 0.000804118 0.000069308 13 1 0.000232233 0.000992558 0.000394046 14 6 0.017401463 0.001144415 0.009680307 15 1 0.000233434 -0.000995005 0.000392145 16 1 0.000354277 -0.000800166 0.000068126 ------------------------------------------------------------------- Cartesian Forces: Max 0.017401463 RMS 0.005724364 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 = 0.005006170 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 = 0.26092 NET REACTION COORDINATE UP TO THIS POINT = 3.65720 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100917 1.343025 0.418324 2 1 0 0.166475 1.131986 1.506245 3 1 0 0.132415 2.439620 0.317952 4 6 0 1.236207 0.670771 -0.305798 5 1 0 1.950908 1.288393 -0.831799 6 6 0 1.237220 -0.669167 -0.305549 7 1 0 1.952892 -1.285916 -0.831247 8 6 0 0.102705 -1.342807 0.418495 9 1 0 0.167603 -1.131371 1.506374 10 1 0 0.135733 -2.439383 0.318435 11 6 0 -1.236224 -0.774497 -0.137309 12 1 0 -2.077314 -1.162851 0.460839 13 1 0 -1.384232 -1.151728 -1.165316 14 6 0 -1.237480 0.772795 -0.136814 15 1 0 -1.386933 1.150441 -1.164456 16 1 0 -2.078738 1.159369 0.462258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110139 0.000000 3 H 1.101629 1.767232 0.000000 4 C 1.505046 2.154193 2.176292 0.000000 5 H 2.233441 2.945355 2.440117 1.081171 0.000000 6 C 2.421589 2.770063 3.357664 1.339939 2.149030 7 H 3.450010 3.808071 4.302838 2.149037 2.574309 8 C 2.685833 2.704047 3.783880 2.421554 3.449971 9 H 2.703875 2.263358 3.763717 2.770127 3.808214 10 H 3.783887 3.763843 4.879004 3.357643 4.302814 11 C 2.565262 2.881581 3.522922 2.868816 3.859487 12 H 3.320529 3.375462 4.228607 3.863849 4.889385 13 H 3.307171 3.841521 4.171101 3.305598 4.145912 14 C 1.557128 2.190834 2.204933 2.481551 3.303735 15 H 2.180821 3.089671 2.483533 2.801471 3.357212 16 H 2.187820 2.476215 2.559114 3.437659 4.234298 6 7 8 9 10 6 C 0.000000 7 H 1.081168 0.000000 8 C 1.505043 2.233446 0.000000 9 H 2.154247 2.945440 1.110134 0.000000 10 H 2.176302 2.440148 1.101627 1.767232 0.000000 11 C 2.481395 3.303568 1.557121 2.190841 2.204953 12 H 3.437617 4.234052 2.187844 2.476649 2.558787 13 H 2.800727 3.356487 2.180815 3.089747 2.483922 14 C 2.869123 3.859922 2.565197 2.881003 3.522933 15 H 3.306791 4.147444 3.307724 3.841430 4.171848 16 H 3.863760 4.889439 3.319863 3.373976 4.227952 11 12 13 14 15 11 C 0.000000 12 H 1.102739 0.000000 13 H 1.104993 1.767729 0.000000 14 C 1.547292 2.192998 2.187039 0.000000 15 H 2.187037 2.910246 2.302171 1.104989 0.000000 16 H 2.192976 2.322221 2.910757 1.102743 1.767732 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972743 4.5840431 2.7155488 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1556678023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 0.000448 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165701647299E-02 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004795282 0.001769372 -0.005704381 2 1 0.000157230 0.001036013 -0.000375262 3 1 -0.000625284 0.000131156 -0.001187551 4 6 -0.000903829 0.000047000 0.000587579 5 1 0.000733262 0.000039781 0.001789305 6 6 -0.000912037 -0.000043804 0.000577030 7 1 0.000731545 -0.000037887 0.001786130 8 6 -0.004788749 -0.001781147 -0.005701209 9 1 0.000159914 -0.001036598 -0.000374798 10 1 -0.000624591 -0.000132509 -0.001187967 11 6 0.005280335 0.000927327 0.004437614 12 1 0.000193801 0.000370506 0.000235240 13 1 -0.000044922 0.000540728 0.000229329 14 6 0.005287202 -0.000919286 0.004426841 15 1 -0.000043672 -0.000542417 0.000228135 16 1 0.000195079 -0.000368234 0.000233964 ------------------------------------------------------------------- Cartesian Forces: Max 0.005704381 RMS 0.002194567 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 = 0.000006316 at pt 33 Maximum DWI gradient std dev = 0.014441758 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 = 3.91512 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095364 1.351079 0.405959 2 1 0 0.170606 1.165643 1.498634 3 1 0 0.121316 2.446599 0.281189 4 6 0 1.235963 0.670647 -0.302039 5 1 0 1.973727 1.288721 -0.795175 6 6 0 1.236956 -0.669034 -0.301816 7 1 0 1.975655 -1.286186 -0.794699 8 6 0 0.097171 -1.350878 0.406135 9 1 0 0.171812 -1.165035 1.498776 10 1 0 0.124659 -2.446391 0.281664 11 6 0 -1.231430 -0.772749 -0.129328 12 1 0 -2.073882 -1.157226 0.470868 13 1 0 -1.391700 -1.142218 -1.159805 14 6 0 -1.232673 0.771053 -0.128857 15 1 0 -1.394365 1.140883 -1.158978 16 1 0 -2.075279 1.153788 0.472243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110850 0.000000 3 H 1.102907 1.767895 0.000000 4 C 1.505063 2.149983 2.176373 0.000000 5 H 2.230439 2.920266 2.435296 1.081432 0.000000 6 C 2.425909 2.782941 3.360315 1.339681 2.149195 7 H 3.454308 3.811698 4.304624 2.149198 2.574908 8 C 2.701958 2.744417 3.799608 2.425885 3.454286 9 H 2.744253 2.330678 3.811689 2.782998 3.811827 10 H 3.799617 3.811812 4.892991 3.360302 4.304613 11 C 2.560774 2.893670 3.516056 2.863782 3.868597 12 H 3.316842 3.389653 4.224030 3.859220 4.895780 13 H 3.298410 3.851535 4.152745 3.305580 4.167556 14 C 1.544714 2.184861 2.192915 2.476739 3.315563 15 H 2.170830 3.084258 2.465008 2.806081 3.390907 16 H 2.180599 2.469336 2.555953 3.434714 4.244880 6 7 8 9 10 6 C 0.000000 7 H 1.081428 0.000000 8 C 1.505063 2.230446 0.000000 9 H 2.150042 2.920369 1.110844 0.000000 10 H 2.176385 2.435327 1.102904 1.767896 0.000000 11 C 2.476578 3.315378 1.544711 2.184880 2.192937 12 H 3.434679 4.244648 2.180633 2.469777 2.555646 13 H 2.805331 3.390149 2.170816 3.084339 2.465370 14 C 2.864058 3.868972 2.560721 2.893131 3.516081 15 H 3.306716 4.168980 3.298958 3.851470 4.153482 16 H 3.859112 4.895782 3.316212 3.388234 4.223428 11 12 13 14 15 11 C 0.000000 12 H 1.103532 0.000000 13 H 1.106380 1.767679 0.000000 14 C 1.543803 2.187593 2.179163 0.000000 15 H 2.179154 2.898180 2.283102 1.106375 0.000000 16 H 2.187582 2.311015 2.898708 1.103537 1.767680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963466 4.6134632 2.7083799 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165423008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000491 0.000000 0.000345 Rot= 1.000000 0.000000 0.000308 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.588497028076E-03 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443175 0.003136973 -0.003417822 2 1 0.000067907 0.000932891 -0.000337008 3 1 -0.000155414 0.000055293 -0.000940645 4 6 0.000621822 0.000148978 0.001533801 5 1 0.000260527 -0.000239876 0.000838099 6 6 0.000616396 -0.000145219 0.001526417 7 1 0.000259673 0.000240120 0.000835780 8 6 -0.000437704 -0.003139106 -0.003416925 9 1 0.000069967 -0.000932975 -0.000336948 10 1 -0.000155041 -0.000055719 -0.000940709 11 6 -0.000128522 0.000307795 0.001849017 12 1 0.000075798 0.000070967 0.000304932 13 1 -0.000302174 0.000149443 0.000178297 14 6 -0.000125085 -0.000308737 0.001842395 15 1 -0.000301112 -0.000150726 0.000177624 16 1 0.000076137 -0.000070099 0.000303694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417822 RMS 0.001135757 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 = 0.000000294 at pt 82 Maximum DWI gradient std dev = 0.029666433 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 = 0.25031 NET REACTION COORDINATE UP TO THIS POINT = 4.16543 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094133 1.361877 0.393521 2 1 0 0.172719 1.204018 1.490269 3 1 0 0.116925 2.454566 0.240515 4 6 0 1.238777 0.670536 -0.295422 5 1 0 1.991316 1.284798 -0.771031 6 6 0 1.239753 -0.668912 -0.295226 7 1 0 1.993197 -1.282223 -0.770623 8 6 0 0.095959 -1.361681 0.393696 9 1 0 0.174007 -1.203405 1.490417 10 1 0 0.120292 -2.454375 0.240992 11 6 0 -1.233240 -0.772248 -0.123179 12 1 0 -2.070872 -1.155057 0.485474 13 1 0 -1.407474 -1.138301 -1.153057 14 6 0 -1.234470 0.770546 -0.122730 15 1 0 -1.410091 1.136909 -1.152258 16 1 0 -2.072253 1.151650 0.486791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110834 0.000000 3 H 1.103584 1.768861 0.000000 4 C 1.504262 2.147039 2.174522 0.000000 5 H 2.227425 2.902981 2.430005 1.081590 0.000000 6 C 2.431239 2.799004 3.362124 1.339448 2.146676 7 H 3.457303 3.821933 4.301906 2.146680 2.567022 8 C 2.723559 2.791267 3.819377 2.431218 3.457284 9 H 2.791100 2.407423 3.866040 2.799038 3.822030 10 H 3.819389 3.866171 4.908942 3.362115 4.301899 11 C 2.565812 2.912999 3.516752 2.867431 3.879292 12 H 3.321244 3.407132 4.227983 3.859580 4.902353 13 H 3.301154 3.869191 4.144216 3.318143 4.191554 14 C 1.543170 2.183997 2.189552 2.481285 3.330232 15 H 2.168579 3.081029 2.451085 2.822795 3.425898 16 H 2.178561 2.459596 2.559442 3.436023 4.255871 6 7 8 9 10 6 C 0.000000 7 H 1.081587 0.000000 8 C 1.504263 2.227435 0.000000 9 H 2.147096 2.903096 1.110828 0.000000 10 H 2.174535 2.430037 1.103581 1.768862 0.000000 11 C 2.481124 3.330039 1.543166 2.184017 2.189571 12 H 3.435996 4.255656 2.178594 2.460026 2.559140 13 H 2.822059 3.425133 2.168561 3.081116 2.451427 14 C 2.867678 3.879622 2.565761 2.912479 3.516787 15 H 3.319212 4.192877 3.301683 3.869130 4.144941 16 H 3.859454 4.902318 3.320639 3.405765 4.227422 11 12 13 14 15 11 C 0.000000 12 H 1.103915 0.000000 13 H 1.106798 1.767812 0.000000 14 C 1.542795 2.185733 2.176052 0.000000 15 H 2.176042 2.893424 2.275211 1.106793 0.000000 16 H 2.185724 2.306708 2.893944 1.103919 1.767811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809818 4.6164813 2.6887318 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095914566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137485013937E-03 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194504 0.002408697 -0.002750339 2 1 0.000013040 0.000742003 -0.000326798 3 1 -0.000065725 -0.000061837 -0.000736992 4 6 0.000772305 0.000064955 0.001580651 5 1 0.000217641 -0.000129446 0.000457940 6 6 0.000769309 -0.000062154 0.001575377 7 1 0.000217144 0.000129733 0.000456594 8 6 -0.000190486 -0.002409474 -0.002750837 9 1 0.000014607 -0.000741937 -0.000326702 10 1 -0.000065629 0.000061513 -0.000737017 11 6 -0.000516939 -0.000002751 0.001324990 12 1 0.000087157 0.000042924 0.000276299 13 1 -0.000316093 0.000064316 0.000180929 14 6 -0.000514005 0.000001099 0.001320363 15 1 -0.000315101 -0.000065359 0.000180305 16 1 0.000087278 -0.000042281 0.000275237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750837 RMS 0.000917738 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 = 0.025168601 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 = 0.26060 NET REACTION COORDINATE UP TO THIS POINT = 4.42603 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093139 1.372145 0.380480 2 1 0 0.173714 1.242558 1.480808 3 1 0 0.113654 2.461067 0.198919 4 6 0 1.242601 0.670390 -0.287967 5 1 0 2.007566 1.280926 -0.749472 6 6 0 1.243565 -0.668754 -0.287794 7 1 0 2.009413 -1.278316 -0.749118 8 6 0 0.094983 -1.371952 0.380652 9 1 0 0.175080 -1.241939 1.480958 10 1 0 0.117042 -2.460891 0.199397 11 6 0 -1.236000 -0.772056 -0.117138 12 1 0 -2.067191 -1.152998 0.502115 13 1 0 -1.426144 -1.135755 -1.145273 14 6 0 -1.237215 0.770348 -0.116710 15 1 0 -1.428706 1.134303 -1.144500 16 1 0 -2.068558 1.149622 0.503369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110858 0.000000 3 H 1.104145 1.769635 0.000000 4 C 1.503511 2.144402 2.172119 0.000000 5 H 2.224892 2.887669 2.424682 1.082087 0.000000 6 C 2.436256 2.815253 3.362941 1.339144 2.144317 7 H 3.460208 3.833688 4.298332 2.144321 2.559242 8 C 2.744097 2.837641 3.837370 2.436234 3.460190 9 H 2.837464 2.484497 3.919139 2.815262 3.833754 10 H 3.837386 3.919281 4.921959 3.362934 4.298329 11 C 2.571348 2.932473 3.517747 2.872854 3.890411 12 H 3.325382 3.423184 4.231959 3.860530 4.908574 13 H 3.305406 3.887444 4.137023 3.334566 4.217508 14 C 1.542465 2.183064 2.187007 2.487731 3.345099 15 H 2.167520 3.077614 2.438022 2.843368 3.462010 16 H 2.176592 2.447817 2.564104 3.437972 4.266338 6 7 8 9 10 6 C 0.000000 7 H 1.082085 0.000000 8 C 1.503512 2.224903 0.000000 9 H 2.144455 2.887792 1.110852 0.000000 10 H 2.172134 2.424713 1.104142 1.769637 0.000000 11 C 2.487576 3.344906 1.542460 2.183082 2.187025 12 H 3.437958 4.266144 2.176623 2.448228 2.563805 13 H 2.842658 3.461259 2.167502 3.077708 2.438349 14 C 2.873074 3.890701 2.571297 2.931965 3.517789 15 H 3.335565 4.218734 3.305908 3.887375 4.137731 16 H 3.860388 4.908508 3.324801 3.421864 4.231436 11 12 13 14 15 11 C 0.000000 12 H 1.104296 0.000000 13 H 1.107020 1.767803 0.000000 14 C 1.542405 2.184276 2.174136 0.000000 15 H 2.174124 2.889767 2.270060 1.107016 0.000000 16 H 2.184269 2.302621 2.890271 1.104300 1.767800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664884 4.6144399 2.6679701 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9858985641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000148 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715069990690E-03 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137419 0.001726928 -0.002148642 2 1 -0.000000635 0.000566689 -0.000315003 3 1 -0.000045158 -0.000124195 -0.000555491 4 6 0.000645867 0.000061137 0.001282231 5 1 0.000156423 -0.000088214 0.000345197 6 6 0.000644210 -0.000059007 0.001278705 7 1 0.000156166 0.000088442 0.000344360 8 6 -0.000134662 -0.001727431 -0.002149418 9 1 0.000000541 -0.000566660 -0.000314898 10 1 -0.000045229 0.000123915 -0.000555566 11 6 -0.000456353 -0.000028006 0.001010751 12 1 0.000091101 0.000038456 0.000214282 13 1 -0.000256392 0.000045986 0.000171610 14 6 -0.000453975 0.000026613 0.001007388 15 1 -0.000255561 -0.000046757 0.000171009 16 1 0.000091076 -0.000037895 0.000213485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149418 RMS 0.000705792 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 = 0.032997961 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.68728 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092148 1.381741 0.367180 2 1 0 0.174448 1.280633 1.470430 3 1 0 0.110542 2.466129 0.157288 4 6 0 1.246674 0.670234 -0.280331 5 1 0 2.023481 1.277389 -0.727554 6 6 0 1.247629 -0.668587 -0.280178 7 1 0 2.025301 -1.274744 -0.727245 8 6 0 0.094009 -1.381552 0.367347 9 1 0 0.175890 -1.280010 1.470583 10 1 0 0.113946 -2.465969 0.157763 11 6 0 -1.238952 -0.771862 -0.111070 12 1 0 -2.063049 -1.150938 0.519367 13 1 0 -1.445571 -1.133553 -1.136914 14 6 0 -1.240153 0.770146 -0.110661 15 1 0 -1.448076 1.132042 -1.136166 16 1 0 -2.064404 1.147593 0.520558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110926 0.000000 3 H 1.104667 1.770261 0.000000 4 C 1.502811 2.141826 2.169688 0.000000 5 H 2.222471 2.872292 2.419790 1.082624 0.000000 6 C 2.440913 2.831220 3.363152 1.338822 2.142175 7 H 3.462912 3.845177 4.294512 2.142180 2.552134 8 C 2.763293 2.882792 3.853446 2.440891 3.462894 9 H 2.882607 2.560643 3.970210 2.831206 3.845216 10 H 3.853466 3.970363 4.932099 3.363148 4.294512 11 C 2.576540 2.951538 3.518201 2.878650 3.901660 12 H 3.329039 3.438525 4.235419 3.861405 4.914398 13 H 3.309620 3.905253 4.129668 3.351949 4.244354 14 C 1.541885 2.182096 2.184613 2.494610 3.359934 15 H 2.166724 3.073924 2.425305 2.864855 3.498543 16 H 2.174642 2.435656 2.569221 3.439845 4.276147 6 7 8 9 10 6 C 0.000000 7 H 1.082622 0.000000 8 C 1.502813 2.222482 0.000000 9 H 2.141874 2.872420 1.110920 0.000000 10 H 2.169702 2.419820 1.104664 1.770263 0.000000 11 C 2.494463 3.359749 1.541878 2.182112 2.184629 12 H 3.439844 4.275977 2.174671 2.436046 2.568925 13 H 2.864178 3.497816 2.166705 3.074024 2.425616 14 C 2.878845 3.901916 2.576487 2.951042 3.518250 15 H 3.352880 4.245490 3.310095 3.905175 4.130357 16 H 3.861250 4.914308 3.328482 3.437254 4.234933 11 12 13 14 15 11 C 0.000000 12 H 1.104665 0.000000 13 H 1.107189 1.767724 0.000000 14 C 1.542009 2.182810 2.172432 0.000000 15 H 2.172419 2.886343 2.265596 1.107185 0.000000 16 H 2.182804 2.298531 2.886831 1.104668 1.767720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537294 4.6108862 2.6477997 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8653235807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000072 0.000000 -0.000202 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115078399602E-02 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092288 0.001209487 -0.001582670 2 1 -0.000005848 0.000418208 -0.000293926 3 1 -0.000031355 -0.000160777 -0.000395157 4 6 0.000469083 0.000068946 0.000960162 5 1 0.000090920 -0.000069843 0.000268854 6 6 0.000468200 -0.000067409 0.000957971 7 1 0.000090804 0.000069966 0.000268331 8 6 -0.000090438 -0.001209885 -0.001583337 9 1 -0.000004992 -0.000418255 -0.000293854 10 1 -0.000031535 0.000160588 -0.000395271 11 6 -0.000331499 -0.000039468 0.000745486 12 1 0.000084787 0.000031342 0.000149955 13 1 -0.000185643 0.000036147 0.000150731 14 6 -0.000329834 0.000038489 0.000743111 15 1 -0.000185030 -0.000036660 0.000150191 16 1 0.000084668 -0.000030876 0.000149425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583337 RMS 0.000516599 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 = 0.045005585 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.94858 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091164 1.390913 0.353738 2 1 0 0.175087 1.318670 1.459231 3 1 0 0.107531 2.469992 0.115557 4 6 0 1.250711 0.670075 -0.272604 5 1 0 2.038941 1.274066 -0.705154 6 6 0 1.251659 -0.668417 -0.272467 7 1 0 2.040741 -1.271389 -0.704882 8 6 0 0.093041 -1.390728 0.353900 9 1 0 0.176603 -1.318046 1.459386 10 1 0 0.110948 -2.469848 0.116025 11 6 0 -1.241863 -0.771667 -0.104961 12 1 0 -2.058519 -1.148929 0.536759 13 1 0 -1.465085 -1.131471 -1.128158 14 6 0 -1.243051 0.769945 -0.104572 15 1 0 -1.467534 1.129903 -1.127435 16 1 0 -2.059864 1.145614 0.537888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111025 0.000000 3 H 1.105174 1.770754 0.000000 4 C 1.502152 2.139368 2.167310 0.000000 5 H 2.220077 2.856660 2.415399 1.083150 0.000000 6 C 2.445347 2.847156 3.362916 1.338492 2.140157 7 H 3.465455 3.856482 4.290496 2.140162 2.545456 8 C 2.781642 2.927341 3.868098 2.445325 3.465437 9 H 2.927152 2.636716 4.019936 2.847125 3.856500 10 H 3.868123 4.020097 4.939841 3.362916 4.290499 11 C 2.581495 2.970514 3.518216 2.884380 3.912663 12 H 3.332481 3.453838 4.238605 3.861975 4.919597 13 H 3.313660 3.922746 4.121951 3.369434 4.271269 14 C 1.541356 2.181214 2.182358 2.501411 3.374360 15 H 2.165997 3.069964 2.412820 2.886353 3.534752 16 H 2.172787 2.423598 2.574867 3.441357 4.285074 6 7 8 9 10 6 C 0.000000 7 H 1.083147 0.000000 8 C 1.502154 2.220090 0.000000 9 H 2.139411 2.856790 1.111020 0.000000 10 H 2.167326 2.415428 1.105172 1.770756 0.000000 11 C 2.501274 3.374184 1.541349 2.181229 2.182372 12 H 3.441369 4.284928 2.172813 2.423966 2.574574 13 H 2.885710 3.534057 2.165979 3.070071 2.413115 14 C 2.884554 3.912890 2.581443 2.970032 3.518271 15 H 3.370302 4.272323 3.314110 3.922663 4.122620 16 H 3.861809 4.919486 3.331949 3.452617 4.238155 11 12 13 14 15 11 C 0.000000 12 H 1.105016 0.000000 13 H 1.107347 1.767603 0.000000 14 C 1.541613 2.181369 2.170808 0.000000 15 H 2.170794 2.883033 2.261375 1.107344 0.000000 16 H 2.181364 2.294544 2.883503 1.105019 1.767598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416982 4.6071169 2.6284200 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7492302486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146016989160E-02 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050451 0.000808425 -0.001062563 2 1 -0.000009756 0.000290562 -0.000272700 3 1 -0.000019648 -0.000186897 -0.000253237 4 6 0.000290739 0.000077794 0.000667149 5 1 0.000031790 -0.000056938 0.000197256 6 6 0.000290341 -0.000076808 0.000665935 7 1 0.000031755 0.000056957 0.000196944 8 6 -0.000049297 -0.000808708 -0.001063013 9 1 -0.000009169 -0.000290652 -0.000272676 10 1 -0.000019904 0.000186811 -0.000253350 11 6 -0.000200525 -0.000050761 0.000508504 12 1 0.000075025 0.000024537 0.000090908 13 1 -0.000118311 0.000028605 0.000126837 14 6 -0.000199530 0.000050145 0.000507005 15 1 -0.000117917 -0.000028897 0.000126387 16 1 0.000074859 -0.000024176 0.000090616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063013 RMS 0.000351636 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 = 0.065978721 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.20988 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090199 1.399836 0.340220 2 1 0 0.175649 1.357004 1.447237 3 1 0 0.104632 2.472787 0.073624 4 6 0 1.254560 0.669915 -0.264790 5 1 0 2.053741 1.270872 -0.682505 6 6 0 1.255503 -0.668248 -0.264666 7 1 0 2.055526 -1.268163 -0.682261 8 6 0 0.092091 -1.399656 0.340377 9 1 0 0.177236 -1.356383 1.447396 10 1 0 0.108059 -2.472657 0.074083 11 6 0 -1.244601 -0.771484 -0.098826 12 1 0 -2.053608 -1.146964 0.554099 13 1 0 -1.484383 -1.129437 -1.119091 14 6 0 -1.245777 0.769757 -0.098454 15 1 0 -1.486782 1.127817 -1.118390 16 1 0 -2.054943 1.143679 0.555173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111136 0.000000 3 H 1.105669 1.771110 0.000000 4 C 1.501519 2.137095 2.164995 0.000000 5 H 2.217678 2.840854 2.411505 1.083663 0.000000 6 C 2.449651 2.863274 3.362297 1.338163 2.138214 7 H 3.467881 3.867842 4.286263 2.138218 2.539036 8 C 2.799492 2.971749 3.881639 2.449629 3.467863 9 H 2.971558 2.713387 4.068791 2.863230 3.867843 10 H 3.881669 4.068958 4.945445 3.362300 4.286270 11 C 2.586326 2.989629 3.517877 2.889806 3.923131 12 H 3.335842 3.469458 4.241633 3.862072 4.923966 13 H 3.317547 3.940068 4.113825 3.386637 4.297722 14 C 1.540865 2.180475 2.180258 2.507852 3.388075 15 H 2.165273 3.065722 2.400508 2.907450 3.570122 16 H 2.171049 2.411810 2.581120 3.442325 4.292937 6 7 8 9 10 6 C 0.000000 7 H 1.083661 0.000000 8 C 1.501520 2.217691 0.000000 9 H 2.137134 2.840984 1.111132 0.000000 10 H 2.165011 2.411532 1.105667 1.771113 0.000000 11 C 2.507724 3.387908 1.540858 2.180488 2.180270 12 H 3.442348 4.292814 2.171072 2.412157 2.580830 13 H 2.906839 3.569456 2.165256 3.065834 2.400787 14 C 2.889963 3.923334 2.586274 2.989162 3.517939 15 H 3.387451 4.298707 3.317975 3.939983 4.114478 16 H 3.861899 4.923838 3.335332 3.468284 4.241216 11 12 13 14 15 11 C 0.000000 12 H 1.105346 0.000000 13 H 1.107505 1.767453 0.000000 14 C 1.541242 2.179962 2.169233 0.000000 15 H 2.169219 2.879782 2.257256 1.107502 0.000000 16 H 2.179958 2.290644 2.880236 1.105348 1.767448 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296748 4.6038807 2.6098900 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6377881407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165835797799E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014066 0.000482870 -0.000597730 2 1 -0.000013118 0.000177320 -0.000252956 3 1 -0.000009780 -0.000206366 -0.000127030 4 6 0.000135281 0.000085869 0.000406390 5 1 -0.000016690 -0.000045948 0.000131134 6 6 0.000135172 -0.000085361 0.000405838 7 1 -0.000016687 0.000045884 0.000130967 8 6 -0.000013469 -0.000482995 -0.000597933 9 1 -0.000012763 -0.000177415 -0.000252961 10 1 -0.000010085 0.000206352 -0.000127112 11 6 -0.000087027 -0.000060733 0.000298987 12 1 0.000063791 0.000018577 0.000039241 13 1 -0.000058900 0.000022248 0.000103023 14 6 -0.000086585 0.000060385 0.000298298 15 1 -0.000058699 -0.000022359 0.000102694 16 1 0.000063623 -0.000018328 0.000039151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597933 RMS 0.000211761 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 = 0.109073951 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.47120 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089257 1.408565 0.326646 2 1 0 0.176129 1.395710 1.434419 3 1 0 0.101856 2.474531 0.031476 4 6 0 1.258171 0.669757 -0.256889 5 1 0 2.067822 1.267774 -0.659707 6 6 0 1.259111 -0.668081 -0.256775 7 1 0 2.069594 -1.265039 -0.659484 8 6 0 0.091163 -1.408388 0.326801 9 1 0 0.177781 -1.395087 1.434584 10 1 0 0.105292 -2.474417 0.031934 11 6 0 -1.247124 -0.771318 -0.092670 12 1 0 -2.048319 -1.145040 0.571325 13 1 0 -1.503367 -1.127432 -1.109748 14 6 0 -1.248292 0.769588 -0.092307 15 1 0 -1.505735 1.125771 -1.109055 16 1 0 -2.049641 1.141775 0.572368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111248 0.000000 3 H 1.106151 1.771333 0.000000 4 C 1.500903 2.135029 2.162737 0.000000 5 H 2.215273 2.824931 2.408115 1.084169 0.000000 6 C 2.453853 2.879622 3.361300 1.337838 2.136330 7 H 3.470208 3.879333 4.281799 2.136334 2.532813 8 C 2.816953 3.016124 3.894148 2.453831 3.470190 9 H 3.015929 2.790798 4.116846 2.879566 3.879322 10 H 3.894183 4.117021 4.948949 3.361306 4.281809 11 C 2.591067 3.008930 3.517201 2.894852 3.932976 12 H 3.339161 3.485472 4.244525 3.861646 4.927447 13 H 3.321288 3.957238 4.105273 3.403432 4.323533 14 C 1.540406 2.179884 2.178315 2.513844 3.400992 15 H 2.164534 3.061174 2.388370 2.928022 3.604496 16 H 2.169433 2.400347 2.588000 3.442686 4.299696 6 7 8 9 10 6 C 0.000000 7 H 1.084166 0.000000 8 C 1.500905 2.215287 0.000000 9 H 2.135065 2.825064 1.111244 0.000000 10 H 2.162753 2.408140 1.106148 1.771336 0.000000 11 C 2.513722 3.400832 1.540398 2.179896 2.178325 12 H 3.442722 4.299593 2.169454 2.400680 2.587707 13 H 2.927430 3.603848 2.164517 3.061294 2.388638 14 C 2.894997 3.933162 2.591017 3.008471 3.517270 15 H 3.404212 4.324473 3.321705 3.957152 4.105925 16 H 3.861463 4.927303 3.338664 3.484321 4.244131 11 12 13 14 15 11 C 0.000000 12 H 1.105654 0.000000 13 H 1.107667 1.767284 0.000000 14 C 1.540906 2.178589 2.167702 0.000000 15 H 2.167687 2.876571 2.253204 1.107664 0.000000 16 H 2.178586 2.286816 2.877018 1.105656 1.767278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174485 4.6014153 2.5922165 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5310635200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175955410103E-02 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016339 0.000211848 -0.000190842 2 1 -0.000015937 0.000075372 -0.000233902 3 1 -0.000001647 -0.000219706 -0.000015253 4 6 0.000011305 0.000093054 0.000175999 5 1 -0.000055074 -0.000036511 0.000072344 6 6 0.000011404 -0.000092913 0.000175937 7 1 -0.000055058 0.000036385 0.000072279 8 6 0.000016511 -0.000211787 -0.000190811 9 1 -0.000015778 -0.000075444 -0.000233839 10 1 -0.000001976 0.000219665 -0.000015309 11 6 0.000001342 -0.000068636 0.000116019 12 1 0.000052092 0.000013482 -0.000004971 13 1 -0.000008465 0.000016742 0.000080666 14 6 0.000001344 0.000068544 0.000116072 15 1 -0.000008417 -0.000016731 0.000080539 16 1 0.000052014 -0.000013363 -0.000004928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233902 RMS 0.000105662 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 = 0.227688988 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.73253 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369388 1.415467 0.518396 2 1 0 0.023563 1.036617 1.475496 3 1 0 0.242886 2.484095 0.408276 4 6 0 1.231447 0.712145 -0.278689 5 1 0 1.813452 1.221217 -1.046941 6 6 0 1.232617 -0.710601 -0.278327 7 1 0 1.815983 -1.219153 -1.045884 8 6 0 0.371165 -1.414835 0.518580 9 1 0 0.023939 -1.036007 1.475177 10 1 0 0.246516 -2.483748 0.409096 11 6 0 -1.498667 -0.684613 -0.256594 12 1 0 -1.999232 -1.251527 0.518790 13 1 0 -1.308055 -1.246196 -1.163601 14 6 0 -1.499953 0.682565 -0.255961 15 1 0 -1.310505 1.245403 -1.162430 16 1 0 -2.001316 1.247776 0.520136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085893 0.000000 3 H 1.081709 1.811699 0.000000 4 C 1.368631 2.154398 2.142190 0.000000 5 H 2.138535 3.098463 2.485798 1.089998 0.000000 6 C 2.429012 2.755082 3.414245 1.422747 2.158717 7 H 3.388337 3.828658 4.278230 2.158746 2.440371 8 C 2.830303 2.654456 3.902599 2.428944 3.388188 9 H 2.654147 2.072624 3.684743 2.755024 3.828642 10 H 3.902682 3.685090 4.967844 3.414216 4.278095 11 C 2.915575 2.877491 3.676379 3.066748 3.902174 12 H 3.566962 3.200404 4.358230 3.863841 4.806509 13 H 3.567546 3.734873 4.334891 3.326747 3.980646 14 C 2.152025 2.333323 2.593108 2.731655 3.448833 15 H 2.382465 2.963441 2.532686 2.743517 3.126184 16 H 2.376628 2.248874 2.564651 3.372799 4.124183 6 7 8 9 10 6 C 0.000000 7 H 1.089993 0.000000 8 C 1.368614 2.138536 0.000000 9 H 2.154430 3.098502 1.085889 0.000000 10 H 2.142194 2.485839 1.081711 1.811635 0.000000 11 C 2.731493 3.449002 2.151834 2.332561 2.593394 12 H 3.372365 4.123726 2.376016 2.248187 2.563940 13 H 2.743280 3.126372 2.382846 2.963366 2.534088 14 C 3.067303 3.903324 2.915490 2.876209 3.676682 15 H 3.327921 3.982781 3.568008 3.733972 4.335963 16 H 3.864079 4.807278 3.566254 3.198347 4.357677 11 12 13 14 15 11 C 0.000000 12 H 1.083133 0.000000 13 H 1.083683 1.818844 0.000000 14 C 1.367178 2.142482 2.140269 0.000000 15 H 2.140305 3.087961 2.491601 1.083681 0.000000 16 H 2.142450 2.499304 3.087957 1.083123 1.818861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833790 3.8274247 2.4373096 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9255530499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000869 -0.000001 -0.002914 Rot= 0.999999 -0.000001 0.001452 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111875363001 A.U. after 18 cycles NFock= 17 Conv=0.20D-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 0.010121296 0.003785257 0.003789935 2 1 -0.000493043 -0.000063523 -0.000617938 3 1 0.000421222 0.000210646 0.000280446 4 6 -0.000181357 0.002643596 0.000653541 5 1 -0.000228472 -0.000161548 -0.000287839 6 6 -0.000173231 -0.002626214 0.000642318 7 1 -0.000235323 0.000161538 -0.000294595 8 6 0.010122166 -0.003782029 0.003818920 9 1 -0.000469529 0.000060034 -0.000598350 10 1 0.000415558 -0.000207420 0.000269307 11 6 -0.010464340 0.002448117 -0.004176256 12 1 0.000439919 -0.000019475 0.000050699 13 1 0.000354832 -0.000026055 0.000290943 14 6 -0.010424677 -0.002469974 -0.004162681 15 1 0.000347495 0.000022395 0.000289083 16 1 0.000447481 0.000024657 0.000052466 ------------------------------------------------------------------- Cartesian Forces: Max 0.010464340 RMS 0.003370371 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 = 0.000021931 at pt 20 Maximum DWI gradient std dev = 0.031664115 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386551 1.421539 0.524107 2 1 0 0.013379 1.034615 1.467248 3 1 0 0.252231 2.488844 0.413980 4 6 0 1.230874 0.716830 -0.277291 5 1 0 1.809737 1.218652 -1.052883 6 6 0 1.232030 -0.715266 -0.276948 7 1 0 1.812101 -1.216566 -1.051972 8 6 0 0.388350 -1.420885 0.524336 9 1 0 0.014121 -1.034127 1.467122 10 1 0 0.255740 -2.488449 0.414643 11 6 0 -1.516006 -0.679576 -0.263481 12 1 0 -1.992820 -1.253571 0.521308 13 1 0 -1.301441 -1.248299 -1.160416 14 6 0 -1.517235 0.677491 -0.262840 15 1 0 -1.303944 1.247465 -1.159280 16 1 0 -1.994803 1.249870 0.522665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085579 0.000000 3 H 1.081346 1.811410 0.000000 4 C 1.360785 2.150976 2.139073 0.000000 5 H 2.133898 3.100296 2.488152 1.090161 0.000000 6 C 2.433611 2.754890 3.421068 1.432097 2.162374 7 H 3.387598 3.827492 4.279284 2.162401 2.435219 8 C 2.842425 2.656910 3.913654 2.433573 3.387494 9 H 2.656742 2.068742 3.684715 2.754871 3.827490 10 H 3.913707 3.684929 4.977294 3.421034 4.279152 11 C 2.941888 2.876265 3.691139 3.081476 3.909858 12 H 3.580171 3.186759 4.365483 3.861663 4.800980 13 H 3.579799 3.720896 4.342678 3.324794 3.972006 14 C 2.190272 2.337419 2.621087 2.748429 3.462047 15 H 2.392042 2.946065 2.537292 2.735833 3.115632 16 H 2.387534 2.229656 2.568274 3.365866 4.117992 6 7 8 9 10 6 C 0.000000 7 H 1.090159 0.000000 8 C 1.360790 2.133908 0.000000 9 H 2.150989 3.100299 1.085576 0.000000 10 H 2.139069 2.488154 1.081347 1.811393 0.000000 11 C 2.748301 3.462135 2.190153 2.337089 2.621251 12 H 3.365508 4.117525 2.387044 2.229469 2.567553 13 H 2.735528 3.115592 2.392398 2.946273 2.538424 14 C 3.081953 3.910839 2.941783 2.875319 3.691288 15 H 3.325957 3.974004 3.580296 3.720342 4.343605 16 H 3.861812 4.801595 3.579435 3.185030 4.364819 11 12 13 14 15 11 C 0.000000 12 H 1.082920 0.000000 13 H 1.083501 1.818304 0.000000 14 C 1.357068 2.137772 2.135621 0.000000 15 H 2.135630 3.090972 2.495765 1.083498 0.000000 16 H 2.137764 2.503442 3.091013 1.082916 1.818305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606590 3.7812386 2.4149241 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7311325268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000347 -0.000001 -0.000121 Rot= 1.000000 -0.000001 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109540624407 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.74D-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=9.86D-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 0.015316971 0.005902502 0.005793354 2 1 -0.000632491 -0.000051629 -0.000721361 3 1 0.000833163 0.000403539 0.000506076 4 6 -0.000027922 0.003471579 0.000854252 5 1 -0.000275245 -0.000218730 -0.000429363 6 6 -0.000036544 -0.003467079 0.000846151 7 1 -0.000280852 0.000219412 -0.000433557 8 6 0.015337057 -0.005882019 0.005807236 9 1 -0.000626315 0.000049015 -0.000713881 10 1 0.000830605 -0.000401417 0.000503102 11 6 -0.016039006 0.003361417 -0.006372120 12 1 0.000431952 -0.000088248 0.000080182 13 1 0.000377005 -0.000085004 0.000284827 14 6 -0.016019951 -0.003387280 -0.006367770 15 1 0.000379114 0.000085287 0.000283941 16 1 0.000432460 0.000088656 0.000078931 ------------------------------------------------------------------- Cartesian Forces: Max 0.016039006 RMS 0.005114166 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 = 0.000017233 at pt 45 Maximum DWI gradient std dev = 0.020645232 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.52228 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403502 1.428036 0.530341 2 1 0 0.005546 1.033970 1.459994 3 1 0 0.264511 2.494482 0.421065 4 6 0 1.230862 0.720610 -0.276323 5 1 0 1.806739 1.216080 -1.058467 6 6 0 1.232011 -0.719043 -0.275988 7 1 0 1.809048 -1.213990 -1.057604 8 6 0 0.405320 -1.427359 0.530586 9 1 0 0.006354 -1.033518 1.459905 10 1 0 0.268000 -2.494062 0.421705 11 6 0 -1.533737 -0.675767 -0.270506 12 1 0 -1.989006 -1.255375 0.522663 13 1 0 -1.297459 -1.250084 -1.158170 14 6 0 -1.534949 0.673654 -0.269862 15 1 0 -1.299935 1.249251 -1.157032 16 1 0 -1.990998 1.251678 0.524008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085317 0.000000 3 H 1.081002 1.810948 0.000000 4 C 1.354873 2.148113 2.137008 0.000000 5 H 2.130331 3.101629 2.490340 1.090355 0.000000 6 C 2.438553 2.755159 3.427635 1.439654 2.165014 7 H 3.387836 3.826780 4.280750 2.165036 2.430071 8 C 2.855396 2.661157 3.925896 2.438523 3.387748 9 H 2.661028 2.067488 3.686817 2.755154 3.826784 10 H 3.925941 3.686995 4.988545 3.427604 4.280629 11 C 2.969889 2.878753 3.709777 3.097243 3.919024 12 H 3.595115 3.177723 4.376082 3.861405 4.797473 13 H 3.593977 3.710728 4.353793 3.324711 3.965848 14 C 2.228679 2.344216 2.651575 2.766217 3.476061 15 H 2.404348 2.932482 2.547249 2.731308 3.108414 16 H 2.400995 2.215774 2.577302 3.361986 4.114402 6 7 8 9 10 6 C 0.000000 7 H 1.090353 0.000000 8 C 1.354877 2.130335 0.000000 9 H 2.148128 3.101634 1.085319 0.000000 10 H 2.137004 2.490336 1.081003 1.810940 0.000000 11 C 2.766092 3.476122 2.228583 2.343969 2.651718 12 H 3.361614 4.113900 2.400509 2.215650 2.576551 13 H 2.731020 3.108345 2.404742 2.932771 2.548362 14 C 3.097694 3.919956 2.969784 2.877872 3.709894 15 H 3.325833 3.967773 3.594467 3.710227 4.354679 16 H 3.861544 4.798059 3.594388 3.176073 4.375397 11 12 13 14 15 11 C 0.000000 12 H 1.082743 0.000000 13 H 1.083335 1.817543 0.000000 14 C 1.349422 2.134342 2.132196 0.000000 15 H 2.132202 3.093436 2.499337 1.083335 0.000000 16 H 2.134334 2.507054 3.093466 1.082738 1.817545 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352701 3.7315816 2.3907330 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4972622785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000376 0.000000 -0.000094 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106576940869 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-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 0.017280375 0.007014269 0.006924755 2 1 -0.000504502 0.000055655 -0.000663578 3 1 0.001225826 0.000539925 0.000697705 4 6 0.000424331 0.003233916 0.000648511 5 1 -0.000228623 -0.000234301 -0.000447265 6 6 0.000416964 -0.003229497 0.000639784 7 1 -0.000232864 0.000234686 -0.000450931 8 6 0.017298231 -0.006990577 0.006939966 9 1 -0.000499665 -0.000058274 -0.000660775 10 1 0.001224786 -0.000537665 0.000696347 11 6 -0.018591185 0.002830133 -0.007360464 12 1 0.000204052 -0.000098918 -0.000002412 13 1 0.000176847 -0.000094597 0.000199003 14 6 -0.018576786 -0.002858335 -0.007356945 15 1 0.000179274 0.000094316 0.000199564 16 1 0.000202937 0.000099265 -0.000003266 ------------------------------------------------------------------- Cartesian Forces: Max 0.018591185 RMS 0.005838327 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 = 0.000010734 at pt 45 Maximum DWI gradient std dev = 0.011137683 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.78344 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420192 1.434789 0.536937 2 1 0 0.000413 1.034847 1.454080 3 1 0 0.280006 2.500944 0.429550 4 6 0 1.231332 0.723606 -0.275703 5 1 0 1.804644 1.213592 -1.063463 6 6 0 1.232474 -0.722035 -0.275377 7 1 0 1.806910 -1.211498 -1.062640 8 6 0 0.422026 -1.434089 0.537196 9 1 0 0.001268 -1.034422 1.454013 10 1 0 0.283488 -2.500496 0.430181 11 6 0 -1.551736 -0.673046 -0.277614 12 1 0 -1.988347 -1.256905 0.522625 13 1 0 -1.296517 -1.251584 -1.157028 14 6 0 -1.552936 0.670906 -0.276966 15 1 0 -1.298965 1.250749 -1.155883 16 1 0 -1.990354 1.253207 0.523959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085043 0.000000 3 H 1.080680 1.810324 0.000000 4 C 1.350597 2.145736 2.135728 0.000000 5 H 2.127655 3.102454 2.492164 1.090568 0.000000 6 C 2.443674 2.756016 3.433905 1.445641 2.166820 7 H 3.388874 3.826666 4.282557 2.166838 2.425091 8 C 2.868878 2.667222 3.939065 2.443651 3.388798 9 H 2.667119 2.069269 3.691345 2.756018 3.826671 10 H 3.939106 3.691497 5.001441 3.433878 4.282445 11 C 2.999160 2.885277 3.732234 3.113858 3.929663 12 H 3.611990 3.174098 4.390388 3.863429 4.796436 13 H 3.610153 3.705087 4.368537 3.326880 3.962707 14 C 2.266978 2.354117 2.684749 2.784767 3.490906 15 H 2.419713 2.923509 2.563150 2.730385 3.105207 16 H 2.417410 2.208157 2.592354 3.361428 4.113817 6 7 8 9 10 6 C 0.000000 7 H 1.090566 0.000000 8 C 1.350601 2.127657 0.000000 9 H 2.145750 3.102457 1.085045 0.000000 10 H 2.135723 2.492157 1.080681 1.810319 0.000000 11 C 2.784642 3.490946 2.266901 2.353921 2.684883 12 H 3.361038 4.113283 2.416920 2.208064 2.591582 13 H 2.730115 3.105121 2.420144 2.923857 2.564261 14 C 3.114289 3.930559 2.999056 2.884438 3.732332 15 H 3.327965 3.964570 3.610635 3.704615 4.369393 16 H 3.863566 4.797008 3.611275 3.172507 4.389697 11 12 13 14 15 11 C 0.000000 12 H 1.082544 0.000000 13 H 1.083149 1.816560 0.000000 14 C 1.343953 2.131990 2.129842 0.000000 15 H 2.129844 3.095313 2.502334 1.083150 0.000000 16 H 2.131984 2.510112 3.095336 1.082539 1.816562 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079139 3.6790709 2.3650802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2269205527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000402 0.000000 -0.000060 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103394540113 A.U. after 13 cycles NFock= 12 Conv=0.58D-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=4.03D-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 0.017510075 0.007298163 0.007294262 2 1 -0.000293812 0.000180620 -0.000528186 3 1 0.001537957 0.000616775 0.000827952 4 6 0.000811466 0.002655672 0.000426022 5 1 -0.000154247 -0.000227567 -0.000407114 6 6 0.000804569 -0.002651895 0.000417692 7 1 -0.000157739 0.000227940 -0.000410184 8 6 0.017526787 -0.007273978 0.007307239 9 1 -0.000290336 -0.000182327 -0.000526327 10 1 0.001537792 -0.000614244 0.000827540 11 6 -0.019264443 0.002073505 -0.007598246 12 1 -0.000077947 -0.000093570 -0.000105510 13 1 -0.000079435 -0.000087483 0.000087441 14 6 -0.019254184 -0.002102069 -0.007594550 15 1 -0.000076952 0.000087064 0.000088267 16 1 -0.000079551 0.000093394 -0.000106299 ------------------------------------------------------------------- Cartesian Forces: Max 0.019264443 RMS 0.005980031 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 = 0.000006161 at pt 34 Maximum DWI gradient std dev = 0.007652034 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.04462 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436606 1.441578 0.543697 2 1 0 -0.002207 1.037159 1.449565 3 1 0 0.298503 2.508004 0.439191 4 6 0 1.232152 0.725967 -0.275304 5 1 0 1.803373 1.211201 -1.067833 6 6 0 1.233288 -0.724392 -0.274985 7 1 0 1.805605 -1.209103 -1.067042 8 6 0 0.438455 -1.440855 0.543968 9 1 0 -0.001317 -1.036751 1.449513 10 1 0 0.301986 -2.507527 0.439821 11 6 0 -1.569849 -0.671114 -0.284736 12 1 0 -1.990677 -1.258202 0.521301 13 1 0 -1.298445 -1.252834 -1.156947 14 6 0 -1.571040 0.668947 -0.284085 15 1 0 -1.300867 1.251996 -1.155794 16 1 0 -1.992704 1.254498 0.522627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084762 0.000000 3 H 1.080398 1.809604 0.000000 4 C 1.347499 2.143748 2.134915 0.000000 5 H 2.125595 3.102854 2.493483 1.090802 0.000000 6 C 2.448748 2.757460 3.439805 1.450359 2.167977 7 H 3.390390 3.827165 4.284505 2.167993 2.420305 8 C 2.882433 2.674854 3.952728 2.448730 3.390325 9 H 2.674769 2.073910 3.698098 2.757465 3.827169 10 H 3.952764 3.698232 5.015533 3.439782 4.284405 11 C 3.029130 2.895427 3.757872 3.130996 3.941444 12 H 3.630567 3.175590 4.408106 3.867575 4.797720 13 H 3.628009 3.703810 4.386549 3.331197 3.962410 14 C 2.304956 2.366930 2.720377 2.803786 3.506418 15 H 2.437831 2.919001 2.584476 2.732792 3.105754 16 H 2.436594 2.206475 2.613019 3.363887 4.116023 6 7 8 9 10 6 C 0.000000 7 H 1.090800 0.000000 8 C 1.347502 2.125596 0.000000 9 H 2.143761 3.102857 1.084763 0.000000 10 H 2.134911 2.493474 1.080398 1.809600 0.000000 11 C 2.803660 3.506440 2.304894 2.366771 2.720508 12 H 3.363477 4.115459 2.436095 2.206394 2.612232 13 H 2.732541 3.105660 2.438296 2.919396 2.585595 14 C 3.131411 3.942312 3.029027 2.894616 3.757959 15 H 3.332247 3.964221 3.628481 3.703352 4.387383 16 H 3.867715 4.798284 3.629865 3.174046 4.407414 11 12 13 14 15 11 C 0.000000 12 H 1.082342 0.000000 13 H 1.082964 1.815415 0.000000 14 C 1.340062 2.130410 2.128248 0.000000 15 H 2.128249 3.096704 2.504831 1.082966 0.000000 16 H 2.130405 2.512702 3.096721 1.082338 1.815418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797608 3.6247788 2.3385530 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9299481661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000421 0.000000 -0.000026 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100214664319 A.U. after 11 cycles NFock= 10 Conv=0.79D-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=8.26D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.86D-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 0.016858327 0.007053148 0.007164610 2 1 -0.000087999 0.000288875 -0.000377770 3 1 0.001750130 0.000640215 0.000895540 4 6 0.001067023 0.002058882 0.000279155 5 1 -0.000081731 -0.000211320 -0.000344960 6 6 0.001060637 -0.002055598 0.000271432 7 1 -0.000084668 0.000211711 -0.000347555 8 6 0.016873366 -0.007029664 0.007175556 9 1 -0.000085275 -0.000289896 -0.000376440 10 1 0.001750441 -0.000637464 0.000895676 11 6 -0.018872262 0.001433187 -0.007407534 12 1 -0.000330965 -0.000082178 -0.000196793 13 1 -0.000310805 -0.000074587 -0.000015199 14 6 -0.018865014 -0.001460875 -0.007404031 15 1 -0.000308557 0.000073976 -0.000014267 16 1 -0.000332649 0.000081588 -0.000197419 ------------------------------------------------------------------- Cartesian Forces: Max 0.018872262 RMS 0.005805132 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= -0.0001471964 Current lowest Hessian eigenvalue = 0.0000208851 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003504 at pt 34 Maximum DWI gradient std dev = 0.005488232 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.30584 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452758 1.448250 0.550484 2 1 0 -0.002639 1.040739 1.446379 3 1 0 0.319638 2.515431 0.449703 4 6 0 1.233230 0.727827 -0.275023 5 1 0 1.802818 1.208902 -1.071598 6 6 0 1.234359 -0.726250 -0.274712 7 1 0 1.805018 -1.206801 -1.070836 8 6 0 0.454621 -1.447504 0.550765 9 1 0 -0.001720 -1.040341 1.446338 10 1 0 0.323126 -2.514920 0.450336 11 6 0 -1.587983 -0.669730 -0.291827 12 1 0 -1.995679 -1.259308 0.518866 13 1 0 -1.302903 -1.253877 -1.157816 14 6 0 -1.589168 0.667537 -0.291173 15 1 0 -1.305300 1.253031 -1.156652 16 1 0 -1.997725 1.255595 0.520184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084472 0.000000 3 H 1.080163 1.808851 0.000000 4 C 1.345216 2.142081 2.134339 0.000000 5 H 2.123935 3.102929 2.494233 1.091053 0.000000 6 C 2.453629 2.759450 3.445284 1.454077 2.168637 7 H 3.392135 3.828241 4.286420 2.168651 2.415704 8 C 2.895755 2.683760 3.966521 2.453615 3.392079 9 H 2.683689 2.081080 3.706759 2.759457 3.828245 10 H 3.966554 3.706877 5.030352 3.445264 4.286331 11 C 3.059404 2.908673 3.786044 3.148443 3.954091 12 H 3.650577 3.181619 4.428783 3.873605 4.801064 13 H 3.647207 3.706450 4.407316 3.337430 3.964621 14 C 2.342512 2.382318 2.758106 2.823088 3.522458 15 H 2.458290 2.918520 2.610450 2.738109 3.109595 16 H 2.458231 2.210060 2.638621 3.368970 4.120689 6 7 8 9 10 6 C 0.000000 7 H 1.091052 0.000000 8 C 1.345219 2.123935 0.000000 9 H 2.142093 3.102931 1.084473 0.000000 10 H 2.134335 2.494223 1.080163 1.808848 0.000000 11 C 2.822961 3.522465 2.342462 2.382185 2.758237 12 H 3.368540 4.120098 2.457723 2.209982 2.637823 13 H 2.737876 3.109495 2.458786 2.918954 2.611581 14 C 3.148844 3.954935 3.059303 2.907883 3.786124 15 H 3.338449 3.966386 3.647669 3.706000 4.408133 16 H 3.873749 4.801624 3.649887 3.180112 4.428093 11 12 13 14 15 11 C 0.000000 12 H 1.082146 0.000000 13 H 1.082790 1.814174 0.000000 14 C 1.337267 2.129353 2.127169 0.000000 15 H 2.127168 3.097714 2.506909 1.082792 0.000000 16 H 2.129349 2.514904 3.097726 1.082142 1.814177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516773 3.5695283 2.3115888 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6149044970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971547085359E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015782365 0.006515080 0.006748646 2 1 0.000077437 0.000366793 -0.000242534 3 1 0.001863182 0.000622356 0.000909259 4 6 0.001212546 0.001551189 0.000208132 5 1 -0.000022590 -0.000191970 -0.000280703 6 6 0.001206707 -0.001548318 0.000201151 7 1 -0.000025088 0.000192371 -0.000282905 8 6 0.015795573 -0.006492911 0.006757759 9 1 0.000079680 -0.000367311 -0.000241513 10 1 0.001863724 -0.000619477 0.000909700 11 6 -0.017910045 0.000971820 -0.006986792 12 1 -0.000524163 -0.000069759 -0.000262886 13 1 -0.000485269 -0.000060981 -0.000095610 14 6 -0.017904968 -0.000997959 -0.006983675 15 1 -0.000483338 0.000060219 -0.000094672 16 1 -0.000525753 0.000068858 -0.000263357 ------------------------------------------------------------------- Cartesian Forces: Max 0.017910045 RMS 0.005466364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001974 at pt 34 Maximum DWI gradient std dev = 0.004116321 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.56708 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468672 1.454709 0.557214 2 1 0 -0.001249 1.045378 1.444377 3 1 0 0.342969 2.523005 0.460801 4 6 0 1.234509 0.729297 -0.274791 5 1 0 1.802859 1.206685 -1.074824 6 6 0 1.235633 -0.727717 -0.274487 7 1 0 1.805030 -1.204578 -1.074087 8 6 0 0.470548 -1.453942 0.557504 9 1 0 -0.000304 -1.044985 1.444347 10 1 0 0.346464 -2.522459 0.461441 11 6 0 -1.606098 -0.668720 -0.298863 12 1 0 -2.002975 -1.260257 0.515517 13 1 0 -1.309484 -1.254747 -1.159493 14 6 0 -1.607278 0.666501 -0.298206 15 1 0 -1.311859 1.253892 -1.158319 16 1 0 -2.005040 1.256530 0.516830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084175 0.000000 3 H 1.079978 1.808117 0.000000 4 C 1.343489 2.140688 2.133853 0.000000 5 H 2.122526 3.102772 2.494418 1.091317 0.000000 6 C 2.458239 2.761926 3.450317 1.457014 2.168915 7 H 3.393937 3.829832 4.288168 2.168927 2.411264 8 C 2.908651 2.693647 3.980168 2.458228 3.393889 9 H 2.693588 2.090364 3.716955 2.761934 3.829835 10 H 3.980197 3.717059 5.045465 3.450301 4.288088 11 C 3.089740 2.924475 3.816158 3.166083 3.967398 12 H 3.671760 3.191495 4.451912 3.881265 4.806179 13 H 3.667435 3.712438 4.430278 3.345300 3.968941 14 C 2.379618 2.399889 2.797527 2.842577 3.538921 15 H 2.480660 2.921507 2.640199 2.745872 3.116194 16 H 2.481967 2.218132 2.668378 3.376287 4.127461 6 7 8 9 10 6 C 0.000000 7 H 1.091316 0.000000 8 C 1.343491 2.122526 0.000000 9 H 2.140698 3.102775 1.084176 0.000000 10 H 2.133849 2.494407 1.079978 1.808115 0.000000 11 C 2.842448 3.538914 2.379578 2.399776 2.797661 12 H 3.375839 4.126844 2.481450 2.218053 2.667572 13 H 2.745655 3.116089 2.481184 2.921974 2.641342 14 C 3.166472 3.968220 3.089640 2.923702 3.816233 15 H 3.346289 3.970664 3.667886 3.711992 4.431082 16 H 3.881415 4.806736 3.671083 3.190020 4.451224 11 12 13 14 15 11 C 0.000000 12 H 1.081961 0.000000 13 H 1.082632 1.812903 0.000000 14 C 1.335222 2.128642 2.126427 0.000000 15 H 2.126425 3.098437 2.508640 1.082634 0.000000 16 H 2.128638 2.516788 3.098446 1.081958 1.812907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242408 3.5138924 2.2844823 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2884379217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942766728269E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014522658 0.005843630 0.006192845 2 1 0.000196296 0.000412809 -0.000133376 3 1 0.001889396 0.000576107 0.000882012 4 6 0.001287684 0.001149968 0.000188229 5 1 0.000020793 -0.000172367 -0.000223574 6 6 0.001282444 -0.001147435 0.000182045 7 1 0.000018662 0.000172760 -0.000225435 8 6 0.014534050 -0.005823075 0.006200366 9 1 0.000198196 -0.000412971 -0.000132552 10 1 0.001890016 -0.000573198 0.000882595 11 6 -0.016668364 0.000657317 -0.006453876 12 1 -0.000654590 -0.000057987 -0.000302705 13 1 -0.000598990 -0.000048527 -0.000151608 14 6 -0.016664862 -0.000681585 -0.006451206 15 1 -0.000597372 0.000047669 -0.000150718 16 1 -0.000656017 0.000056882 -0.000303043 ------------------------------------------------------------------- Cartesian Forces: Max 0.016668364 RMS 0.005050820 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 = 0.003250834 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82834 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484380 1.460902 0.563844 2 1 0 0.001638 1.050864 1.443396 3 1 0 0.368033 2.530541 0.472232 4 6 0 1.235967 0.730462 -0.274561 5 1 0 1.803381 1.204535 -1.077594 6 6 0 1.237086 -0.728878 -0.274264 7 1 0 1.805527 -1.202424 -1.076880 8 6 0 0.486267 -1.460112 0.564142 9 1 0 0.002606 -1.050471 1.443375 10 1 0 0.371537 -2.529956 0.472880 11 6 0 -1.624186 -0.667968 -0.305830 12 1 0 -2.012215 -1.261074 0.511439 13 1 0 -1.317800 -1.255474 -1.161840 14 6 0 -1.625362 0.665722 -0.305170 15 1 0 -1.320155 1.254609 -1.160655 16 1 0 -2.014299 1.257331 0.512748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083874 0.000000 3 H 1.079841 1.807443 0.000000 4 C 1.342144 2.139534 2.133377 0.000000 5 H 2.121275 3.102464 2.494088 1.091589 0.000000 6 C 2.462545 2.764809 3.454899 1.459340 2.168898 7 H 3.395690 3.831855 4.289658 2.168908 2.406960 8 C 2.921015 2.704247 3.993463 2.462537 3.395649 9 H 2.704196 2.101335 3.728312 2.764816 3.831857 10 H 3.993489 3.728404 5.060499 3.454885 4.289589 11 C 3.120011 2.942359 3.847698 3.183875 3.981219 12 H 3.693899 3.204560 4.476993 3.890334 4.812799 13 H 3.688433 3.721205 4.454900 3.354539 3.974986 14 C 2.416301 2.419287 2.838227 2.862226 3.555733 15 H 2.504556 2.927410 2.672883 2.755659 3.125042 16 H 2.507478 2.229963 2.701520 3.385510 4.136019 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 C 1.342146 2.121274 0.000000 9 H 2.139543 3.102467 1.083875 0.000000 10 H 2.133373 2.494078 1.079841 1.807442 0.000000 11 C 2.862094 3.555712 2.416269 2.419190 2.838362 12 H 3.385044 4.135379 2.506952 2.229880 2.700709 13 H 2.755456 3.124933 2.505105 2.927908 2.674038 14 C 3.184254 3.982023 3.119912 2.941600 3.847769 15 H 3.355502 3.976671 3.688875 3.720761 4.455692 16 H 3.890491 4.813354 3.693233 3.203112 4.476309 11 12 13 14 15 11 C 0.000000 12 H 1.081790 0.000000 13 H 1.082492 1.811659 0.000000 14 C 1.333691 2.128156 2.125905 0.000000 15 H 2.125903 3.098952 2.510084 1.082494 0.000000 16 H 2.128153 2.518406 3.098959 1.081787 1.811662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978030 3.4582321 2.2574132 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9552923346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916117333045E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013207072 0.005134493 0.005585835 2 1 0.000274957 0.000430796 -0.000050766 3 1 0.001845629 0.000512811 0.000826642 4 6 0.001323982 0.000844024 0.000196903 5 1 0.000049908 -0.000153567 -0.000176578 6 6 0.001319374 -0.000841745 0.000191534 7 1 0.000048094 0.000153938 -0.000178144 8 6 0.013216745 -0.005115652 0.005592013 9 1 0.000276597 -0.000430715 -0.000050075 10 1 0.001846228 -0.000509987 0.000827258 11 6 -0.015313808 0.000445922 -0.005877176 12 1 -0.000731157 -0.000047272 -0.000320552 13 1 -0.000660548 -0.000037779 -0.000185996 14 6 -0.015311451 -0.000468197 -0.005874925 15 1 -0.000659216 0.000036879 -0.000185184 16 1 -0.000732404 0.000046050 -0.000320786 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313808 RMS 0.004607747 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 = 0.002726245 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.08962 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499910 1.466800 0.570354 2 1 0 0.005769 1.056991 1.443287 3 1 0 0.394378 2.537885 0.483784 4 6 0 1.237606 0.731386 -0.274302 5 1 0 1.804289 1.202445 -1.079996 6 6 0 1.238719 -0.729800 -0.274011 7 1 0 1.806410 -1.200328 -1.079304 8 6 0 0.501808 -1.465988 0.570659 9 1 0 0.006760 -1.056597 1.443275 10 1 0 0.397891 -2.537259 0.484441 11 6 0 -1.642263 -0.667395 -0.312727 12 1 0 -2.023107 -1.261775 0.506789 13 1 0 -1.327518 -1.256082 -1.164729 14 6 0 -1.643437 0.665123 -0.312065 15 1 0 -1.329855 1.255204 -1.163534 16 1 0 -2.025207 1.258014 0.508094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083574 0.000000 3 H 1.079747 1.806851 0.000000 4 C 1.341071 2.138587 2.132877 0.000000 5 H 2.120128 3.102062 2.493323 1.091865 0.000000 6 C 2.466545 2.768013 3.459036 1.461187 2.168652 7 H 3.397335 3.834223 4.290841 2.168660 2.402774 8 C 2.932789 2.715319 4.006256 2.466538 3.397301 9 H 2.715275 2.113587 3.740477 2.768020 3.834224 10 H 4.006280 3.740558 5.075145 3.459025 4.290781 11 C 3.150163 2.961943 3.880226 3.201829 3.995463 12 H 3.716823 3.220255 4.503573 3.900646 4.820707 13 H 3.709999 3.732253 4.480703 3.364929 3.982429 14 C 2.452608 2.440226 2.879809 2.882052 3.572849 15 H 2.529660 2.935762 2.707748 2.767123 3.135700 16 H 2.534499 2.244964 2.737344 3.396384 4.146101 6 7 8 9 10 6 C 0.000000 7 H 1.091864 0.000000 8 C 1.341073 2.120127 0.000000 9 H 2.138595 3.102064 1.083574 0.000000 10 H 2.132874 2.493313 1.079747 1.806850 0.000000 11 C 2.881918 3.572815 2.452583 2.440143 2.879947 12 H 3.395902 4.145439 2.533965 2.244875 2.736528 13 H 2.766934 3.135587 2.530230 2.936286 2.708913 14 C 3.202200 3.996250 3.150066 2.961197 3.880295 15 H 3.365867 3.984079 3.710431 3.731811 4.481484 16 H 3.900808 4.821262 3.716168 3.218831 4.502894 11 12 13 14 15 11 C 0.000000 12 H 1.081635 0.000000 13 H 1.082370 1.810483 0.000000 14 C 1.332520 2.127817 2.125529 0.000000 15 H 2.125526 3.099316 2.511287 1.082372 0.000000 16 H 2.127814 2.519790 3.099320 1.081632 1.810487 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725673 3.4027553 2.2304811 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6186939897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000438 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891730827570E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011903854 0.004439903 0.004977059 2 1 0.000323235 0.000426338 0.000009307 3 1 0.001749261 0.000441521 0.000753979 4 6 0.001341568 0.000615585 0.000218858 5 1 0.000067519 -0.000135846 -0.000139642 6 6 0.001337583 -0.000613491 0.000214290 7 1 0.000065985 0.000136182 -0.000140948 8 6 0.011911969 -0.004422803 0.004982108 9 1 0.000324660 -0.000426095 0.000009902 10 1 0.001749785 -0.000438843 0.000754561 11 6 -0.013940503 0.000303335 -0.005295752 12 1 -0.000765945 -0.000037713 -0.000322018 13 1 -0.000682027 -0.000028822 -0.000203200 14 6 -0.013938983 -0.000323607 -0.005293856 15 1 -0.000680945 0.000027918 -0.000202475 16 1 -0.000767015 0.000036441 -0.000322174 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940503 RMS 0.004164594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002441781 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35090 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515289 1.472386 0.576737 2 1 0 0.010974 1.063569 1.443931 3 1 0 0.421571 2.544912 0.495281 4 6 0 1.239441 0.732122 -0.273993 5 1 0 1.805499 1.200409 -1.082113 6 6 0 1.240549 -0.730533 -0.273707 7 1 0 1.807598 -1.198288 -1.081441 8 6 0 0.517197 -1.471552 0.577048 9 1 0 0.011986 -1.063170 1.443926 10 1 0 0.425092 -2.544244 0.495948 11 6 0 -1.660358 -0.666952 -0.319555 12 1 0 -2.035422 -1.262371 0.501686 13 1 0 -1.338370 -1.256590 -1.168052 14 6 0 -1.661531 0.664654 -0.318890 15 1 0 -1.340691 1.255698 -1.166846 16 1 0 -2.037539 1.258590 0.502989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083278 0.000000 3 H 1.079690 1.806351 0.000000 4 C 1.340197 2.137814 2.132347 0.000000 5 H 2.119056 3.101604 2.492212 1.092142 0.000000 6 C 2.470244 2.771450 3.462746 1.462655 2.168231 7 H 3.398840 3.836842 4.291698 2.168238 2.398698 8 C 2.943939 2.726643 4.018434 2.470239 3.398811 9 H 2.726606 2.126739 3.753125 2.771455 3.836842 10 H 4.018455 3.753196 5.089158 3.462737 4.291647 11 C 3.180181 2.982941 3.913369 3.219987 4.010075 12 H 3.740409 3.238142 4.531254 3.912085 4.829740 13 H 3.731977 3.745173 4.507270 3.376303 3.991008 14 C 2.488599 2.462507 2.921910 2.902103 3.590242 15 H 2.555718 2.946195 2.744140 2.780000 3.147817 16 H 2.562827 2.262700 2.775231 3.408734 4.157509 6 7 8 9 10 6 C 0.000000 7 H 1.092142 0.000000 8 C 1.340198 2.119055 0.000000 9 H 2.137821 3.101606 1.083278 0.000000 10 H 2.132344 2.492203 1.079690 1.806350 0.000000 11 C 2.901967 3.590197 2.488579 2.462436 2.922050 12 H 3.408237 4.156826 2.562285 2.262605 2.774412 13 H 2.779823 3.147700 2.556308 2.946745 2.745314 14 C 3.220350 4.010846 3.180084 2.982206 3.913436 15 H 3.377220 3.992626 3.732400 3.744732 4.508041 16 H 3.912253 4.830294 3.739764 3.236740 4.530579 11 12 13 14 15 11 C 0.000000 12 H 1.081496 0.000000 13 H 1.082265 1.809404 0.000000 14 C 1.331606 2.127573 2.125249 0.000000 15 H 2.125247 3.099569 2.512289 1.082267 0.000000 16 H 2.127570 2.520962 3.099571 1.081493 1.809407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486505 3.3475665 2.2037347 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2807692603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869628947802E-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=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010649108 0.003785602 0.004392519 2 1 0.000350177 0.000405064 0.000051903 3 1 0.001616159 0.000368937 0.000672361 4 6 0.001351756 0.000447416 0.000244694 5 1 0.000076450 -0.000119175 -0.000111399 6 6 0.001348372 -0.000445445 0.000240883 7 1 0.000075162 0.000119470 -0.000112478 8 6 0.010655828 -0.003770208 0.004396636 9 1 0.000351416 -0.000404718 0.000052425 10 1 0.001616581 -0.000366463 0.000672872 11 6 -0.012600881 0.000206218 -0.004731486 12 1 -0.000770188 -0.000029372 -0.000312241 13 1 -0.000674870 -0.000021555 -0.000207558 14 6 -0.012599973 -0.000224546 -0.004729875 15 1 -0.000674005 0.000020675 -0.000206922 16 1 -0.000771093 0.000028099 -0.000312336 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600881 RMS 0.003736367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326486 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61219 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530538 1.477646 0.582991 2 1 0 0.017154 1.070420 1.445241 3 1 0 0.449206 2.551526 0.506579 4 6 0 1.241504 0.732708 -0.273619 5 1 0 1.806947 1.198430 -1.084021 6 6 0 1.242608 -0.731116 -0.273338 7 1 0 1.809025 -1.196304 -1.083366 8 6 0 0.532455 -1.476790 0.583308 9 1 0 0.018187 -1.070015 1.445244 10 1 0 0.452735 -2.550816 0.507254 11 6 0 -1.678506 -0.666603 -0.326317 12 1 0 -2.048996 -1.262871 0.496222 13 1 0 -1.350152 -1.257014 -1.171717 14 6 0 -1.679677 0.664278 -0.325650 15 1 0 -1.352459 1.256108 -1.170500 16 1 0 -2.051128 1.259067 0.497523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082992 0.000000 3 H 1.079663 1.805943 0.000000 4 C 1.339472 2.137185 2.131793 0.000000 5 H 2.118044 3.101114 2.490850 1.092417 0.000000 6 C 2.473655 2.775028 3.466049 1.463824 2.167679 7 H 3.400189 3.839621 4.292233 2.167685 2.394735 8 C 2.954436 2.738018 4.029906 2.473652 3.400164 9 H 2.737985 2.140435 3.765957 2.775032 3.839621 10 H 4.029925 3.766019 5.102343 3.466042 4.292190 11 C 3.210065 3.005150 3.946800 3.238411 4.025027 12 H 3.764567 3.257893 4.559687 3.924587 4.839780 13 H 3.754246 3.759647 4.534241 3.388547 4.000521 14 C 2.524330 2.486009 2.964195 2.922445 3.607906 15 H 2.582535 2.958449 2.781492 2.794099 3.161115 16 H 2.592312 2.282882 2.814641 3.422446 4.170096 6 7 8 9 10 6 C 0.000000 7 H 1.092417 0.000000 8 C 1.339473 2.118043 0.000000 9 H 2.137191 3.101116 1.082992 0.000000 10 H 2.131791 2.490843 1.079663 1.805942 0.000000 11 C 2.922306 3.607849 2.524315 2.485948 2.964335 12 H 3.421936 4.169395 2.591763 2.282780 2.813820 13 H 2.793932 3.160995 2.583142 2.959021 2.782673 14 C 3.238766 4.025784 3.209970 3.004427 3.946864 15 H 3.389444 4.002111 3.754660 3.759207 4.535003 16 H 3.924761 4.840334 3.763930 3.256511 4.559016 11 12 13 14 15 11 C 0.000000 12 H 1.081373 0.000000 13 H 1.082175 1.808435 0.000000 14 C 1.330882 2.127387 2.125037 0.000000 15 H 2.125034 3.099739 2.513123 1.082176 0.000000 16 H 2.127384 2.521939 3.099740 1.081371 1.808438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261249 3.2927051 2.1771931 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9428989806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849763602794E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009461520 0.003182490 0.003845083 2 1 0.000362612 0.000371908 0.000081588 3 1 0.001459972 0.000299721 0.000587855 4 6 0.001359802 0.000324937 0.000268882 5 1 0.000079256 -0.000103431 -0.000090180 6 6 0.001356973 -0.000323036 0.000265764 7 1 0.000078185 0.000103684 -0.000091061 8 6 0.009467006 -0.003168734 0.003848430 9 1 0.000363681 -0.000371497 0.000082049 10 1 0.001460287 -0.000297486 0.000588280 11 6 -0.011323558 0.000139404 -0.004196238 12 1 -0.000752929 -0.000022284 -0.000295276 13 1 -0.000648355 -0.000015809 -0.000202776 14 6 -0.011323092 -0.000155882 -0.004194848 15 1 -0.000647675 0.000014973 -0.000202227 16 1 -0.000753684 0.000021042 -0.000295326 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323558 RMS 0.003331062 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 = 0.002320474 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87348 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545669 1.482563 0.589118 2 1 0 0.024267 1.077374 1.447163 3 1 0 0.476902 2.557651 0.517557 4 6 0 1.243836 0.733176 -0.273168 5 1 0 1.808581 1.196516 -1.085783 6 6 0 1.244936 -0.731580 -0.272893 7 1 0 1.810639 -1.194385 -1.085145 8 6 0 0.547594 -1.481685 0.589440 9 1 0 0.025319 -1.076961 1.447174 10 1 0 0.480437 -2.556898 0.518240 11 6 0 -1.696742 -0.666326 -0.333017 12 1 0 -2.063709 -1.263282 0.490461 13 1 0 -1.362707 -1.257369 -1.175647 14 6 0 -1.697912 0.663975 -0.332348 15 1 0 -1.365002 1.256447 -1.174421 16 1 0 -2.065855 1.259453 0.491761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082719 0.000000 3 H 1.079659 1.805621 0.000000 4 C 1.338864 2.136671 2.131231 0.000000 5 H 2.117088 3.100611 2.489328 1.092687 0.000000 6 C 2.476786 2.778658 3.468966 1.464756 2.167036 7 H 3.401376 3.842473 4.292468 2.167040 2.390903 8 C 2.964249 2.749244 4.040594 2.476783 3.401356 9 H 2.749216 2.154335 3.778692 2.778661 3.842473 10 H 4.040610 3.778746 5.114550 3.468961 4.292432 11 C 3.239824 3.028432 3.980229 3.257174 4.040312 12 H 3.789228 3.279267 4.588569 3.938125 4.850751 13 H 3.776708 3.775427 4.561302 3.401589 4.010822 14 C 2.559851 2.510668 3.006353 2.943157 3.625845 15 H 2.609953 2.972345 2.819313 2.809289 3.175386 16 H 2.622844 2.305331 2.855099 3.437461 4.183761 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 C 1.338865 2.117088 0.000000 9 H 2.136676 3.100613 1.082719 0.000000 10 H 2.131228 2.489322 1.079659 1.805620 0.000000 11 C 2.943015 3.625778 2.559840 2.510617 3.006494 12 H 3.436939 4.183044 2.622289 2.305223 2.854276 13 H 2.809132 3.175262 2.610575 2.972937 2.820498 14 C 3.257524 4.041056 3.239729 3.027719 3.980292 15 H 3.402467 4.012387 3.777115 3.774990 4.562055 16 H 3.938305 4.851305 3.788601 3.277904 4.587901 11 12 13 14 15 11 C 0.000000 12 H 1.081267 0.000000 13 H 1.082098 1.807582 0.000000 14 C 1.330301 2.127238 2.124871 0.000000 15 H 2.124869 3.099848 2.513817 1.082099 0.000000 16 H 2.127235 2.522737 3.099848 1.081264 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050459 3.2381733 2.1508604 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6059924658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832041555873E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008350407 0.002634105 0.003340654 2 1 0.000365082 0.000330960 0.000101796 3 1 0.001291988 0.000236862 0.000504789 4 6 0.001367286 0.000236273 0.000288077 5 1 0.000077958 -0.000088521 -0.000074309 6 6 0.001364956 -0.000234407 0.000285579 7 1 0.000077077 0.000088733 -0.000075021 8 6 0.008354811 -0.002621902 0.003343367 9 1 0.000365994 -0.000330510 0.000102203 10 1 0.001292203 -0.000234886 0.000505127 11 6 -0.010123455 0.000093093 -0.003696120 12 1 -0.000720978 -0.000016442 -0.000274071 13 1 -0.000609474 -0.000011370 -0.000191776 14 6 -0.010123305 -0.000107832 -0.003694903 15 1 -0.000608951 0.000010590 -0.000191306 16 1 -0.000721600 0.000015255 -0.000274086 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123455 RMS 0.002952766 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 = 0.002372396 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13477 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560685 1.487115 0.595117 2 1 0 0.032304 1.084262 1.449664 3 1 0 0.504299 2.563230 0.528113 4 6 0 1.246487 0.733549 -0.272635 5 1 0 1.810364 1.194683 -1.087456 6 6 0 1.247583 -0.731950 -0.272364 7 1 0 1.812405 -1.192547 -1.086833 8 6 0 0.562618 -1.486215 0.595444 9 1 0 0.033376 -1.083840 1.449683 10 1 0 0.507839 -2.562435 0.528803 11 6 0 -1.715103 -0.666104 -0.339656 12 1 0 -2.079475 -1.263612 0.484454 13 1 0 -1.375917 -1.257667 -1.179776 14 6 0 -1.716273 0.663726 -0.338985 15 1 0 -1.378201 1.256728 -1.178540 16 1 0 -2.081634 1.259757 0.485754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082463 0.000000 3 H 1.079671 1.805375 0.000000 4 C 1.338350 2.136248 2.130674 0.000000 5 H 2.116191 3.100107 2.487728 1.092947 0.000000 6 C 2.479638 2.782249 3.471519 1.465500 2.166336 7 H 3.402403 3.845313 4.292441 2.166340 2.387231 8 C 2.973331 2.760123 4.050424 2.479636 3.402387 9 H 2.760100 2.168102 3.791065 2.782251 3.845312 10 H 4.050438 3.791110 5.125666 3.471515 4.292411 11 C 3.269459 3.052683 4.013397 3.276360 4.055939 12 H 3.814340 3.302083 4.617630 3.952703 4.862608 13 H 3.799276 3.792317 4.588174 3.415384 4.021807 14 C 2.595198 2.536461 3.048100 2.964325 3.644076 15 H 2.637843 2.987762 2.857169 2.825485 3.190469 16 H 2.654336 2.329947 2.896184 3.453757 4.198436 6 7 8 9 10 6 C 0.000000 7 H 1.092947 0.000000 8 C 1.338351 2.116191 0.000000 9 H 2.136252 3.100109 1.082464 0.000000 10 H 2.130672 2.487722 1.079671 1.805375 0.000000 11 C 2.964181 3.643998 2.595189 2.536418 3.048239 12 H 3.453223 4.197704 2.653775 2.329833 2.895359 13 H 2.825337 3.190341 2.638476 2.988374 2.858356 14 C 3.276704 4.056672 3.269364 3.051981 4.013457 15 H 3.416246 4.023348 3.799676 3.791881 4.588919 16 H 3.952888 4.863163 3.813720 3.300738 4.616966 11 12 13 14 15 11 C 0.000000 12 H 1.081176 0.000000 13 H 1.082032 1.806845 0.000000 14 C 1.329830 2.127110 2.124740 0.000000 15 H 2.124738 3.099911 2.514396 1.082034 0.000000 16 H 2.127107 2.523370 3.099910 1.081173 1.806848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854677 3.1839553 2.1247355 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2706917266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816340204983E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007320164 0.002140683 0.002881430 2 1 0.000360312 0.000285577 0.000114842 3 1 0.001121387 0.000182062 0.000426240 4 6 0.001373316 0.000172245 0.000300307 5 1 0.000074220 -0.000074407 -0.000062301 6 6 0.001371422 -0.000170392 0.000298345 7 1 0.000073503 0.000074581 -0.000062867 8 6 0.007323625 -0.002129933 0.002883618 9 1 0.000361076 -0.000285107 0.000115199 10 1 0.001121517 -0.000180352 0.000426497 11 6 -0.009007546 0.000060892 -0.003233925 12 1 -0.000679321 -0.000011777 -0.000250687 13 1 -0.000563312 -0.000008005 -0.000176789 14 6 -0.009007614 -0.000074014 -0.003232844 15 1 -0.000562922 0.000007288 -0.000176390 16 1 -0.000679828 0.000010658 -0.000250676 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007614 RMS 0.002603379 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 = 0.002440858 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.39607 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575581 1.491274 0.600988 2 1 0 0.041275 1.090918 1.452721 3 1 0 0.531065 2.568221 0.538168 4 6 0 1.249511 0.733848 -0.272015 5 1 0 1.812276 1.192950 -1.089080 6 6 0 1.250603 -0.732245 -0.271748 7 1 0 1.814301 -1.190811 -1.088471 8 6 0 0.577520 -1.490352 0.601319 9 1 0 0.042364 -1.090484 1.452748 10 1 0 0.534609 -2.567385 0.538865 11 6 0 -1.733622 -0.665924 -0.346233 12 1 0 -2.096231 -1.263868 0.478239 13 1 0 -1.389688 -1.257918 -1.184043 14 6 0 -1.734793 0.663519 -0.345559 15 1 0 -1.391963 1.256963 -1.182798 16 1 0 -2.098402 1.259986 0.479539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082228 0.000000 3 H 1.079696 1.805193 0.000000 4 C 1.337913 2.135896 2.130138 0.000000 5 H 2.115358 3.099614 2.486123 1.093195 0.000000 6 C 2.482208 2.785712 3.473726 1.466093 2.165614 7 H 3.403274 3.848060 4.292198 2.165617 2.383762 8 C 2.981626 2.770451 4.059330 2.482206 3.403260 9 H 2.770431 2.181403 3.802816 2.785714 3.848058 10 H 4.059341 3.802854 5.135607 3.473722 4.292174 11 C 3.298962 3.077822 4.046068 3.296052 4.071933 12 H 3.839851 3.326194 4.646631 3.968342 4.875333 13 H 3.821868 3.810146 4.614612 3.429912 4.033404 14 C 2.630391 2.563376 3.089170 2.986038 3.662625 15 H 2.666088 3.004613 2.894678 2.842633 3.206249 16 H 2.686713 2.356668 2.937518 3.471336 4.214079 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337914 2.115358 0.000000 9 H 2.135899 3.099616 1.082228 0.000000 10 H 2.130136 2.486119 1.079695 1.805194 0.000000 11 C 2.985892 3.662538 2.630383 2.563340 3.089308 12 H 3.470793 4.213333 2.686147 2.356548 2.936691 13 H 2.842491 3.206117 2.666731 3.005242 2.895866 14 C 3.296391 4.072655 3.298868 3.077129 4.046126 15 H 3.430760 4.034925 3.822261 3.809712 4.615348 16 H 3.968532 4.875889 3.839238 3.324865 4.645970 11 12 13 14 15 11 C 0.000000 12 H 1.081099 0.000000 13 H 1.081977 1.806217 0.000000 14 C 1.329444 2.126994 2.124635 0.000000 15 H 2.124634 3.099940 2.514882 1.081978 0.000000 16 H 2.126991 2.523855 3.099938 1.081097 1.806220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674512 3.1300334 2.0988183 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9375166721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802518117737E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006372655 0.001701518 0.002467610 2 1 0.000349805 0.000238541 0.000122133 3 1 0.000955487 0.000135979 0.000354392 4 6 0.001375521 0.000125943 0.000304515 5 1 0.000069391 -0.000061136 -0.000052887 6 6 0.001374004 -0.000124095 0.000303008 7 1 0.000068817 0.000061279 -0.000053331 8 6 0.006375301 -0.001692118 0.002469365 9 1 0.000350430 -0.000238065 0.000122440 10 1 0.000955551 -0.000134526 0.000354583 11 6 -0.007978168 0.000038546 -0.002810545 12 1 -0.000631624 -0.000008165 -0.000226540 13 1 -0.000513521 -0.000005488 -0.000159499 14 6 -0.007978382 -0.000050176 -0.002809572 15 1 -0.000513237 0.000004838 -0.000159163 16 1 -0.000632032 0.000007124 -0.000226509 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978382 RMS 0.002283561 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 = 0.002496231 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.65735 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590342 1.495004 0.606726 2 1 0 0.051182 1.097174 1.456310 3 1 0 0.556902 2.572595 0.547666 4 6 0 1.252966 0.734086 -0.271309 5 1 0 1.814317 1.191346 -1.090684 6 6 0 1.254055 -0.732478 -0.271044 7 1 0 1.816327 -1.189203 -1.090087 8 6 0 0.592287 -1.494060 0.607062 9 1 0 0.052288 -1.096726 1.456345 10 1 0 0.560449 -2.571720 0.548368 11 6 0 -1.752329 -0.665779 -0.352742 12 1 0 -2.113926 -1.264061 0.471846 13 1 0 -1.403943 -1.258132 -1.188396 14 6 0 -1.753500 0.663347 -0.352066 15 1 0 -1.406211 1.257159 -1.187142 16 1 0 -2.116108 1.260149 0.473147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082014 0.000000 3 H 1.079726 1.805063 0.000000 4 C 1.337540 2.135599 2.129634 0.000000 5 H 2.114598 3.099144 2.484579 1.093425 0.000000 6 C 2.484486 2.788957 3.475603 1.466564 2.164902 7 H 3.403995 3.850635 4.291796 2.164905 2.380550 8 C 2.989065 2.780020 4.067243 2.484485 3.403984 9 H 2.780003 2.193900 3.813692 2.788958 3.850633 10 H 4.067252 3.813724 5.144316 3.475601 4.291776 11 C 3.328314 3.103760 4.078033 3.316331 4.088330 12 H 3.865708 3.351461 4.675361 3.985076 4.888928 13 H 3.844398 3.828749 4.640398 3.445163 4.045576 14 C 2.665433 2.591391 3.129330 3.008383 3.681530 15 H 2.694579 3.022817 2.931509 2.860695 3.222644 16 H 2.719903 2.385438 2.978767 3.490218 4.230667 6 7 8 9 10 6 C 0.000000 7 H 1.093425 0.000000 8 C 1.337540 2.114598 0.000000 9 H 2.135601 3.099145 1.082015 0.000000 10 H 2.129633 2.484576 1.079726 1.805064 0.000000 11 C 3.008234 3.681434 2.665426 2.591362 3.129465 12 H 3.489665 4.229908 2.719333 2.385314 2.977937 13 H 2.860559 3.222508 2.695230 3.023461 2.932695 14 C 3.316667 4.089044 3.328220 3.103076 4.078088 15 H 3.445998 4.047080 3.844784 3.828318 4.641127 16 H 3.985270 4.889486 3.865101 3.350146 4.674701 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.081930 1.805690 0.000000 14 C 1.329127 2.126885 2.124551 0.000000 15 H 2.124550 3.099944 2.515292 1.081931 0.000000 16 H 2.126882 2.524211 3.099942 1.081034 1.805692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510650 3.0763994 2.0731140 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6069629139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790422493109E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005508431 0.001315938 0.002098227 2 1 0.000334381 0.000192200 0.000124472 3 1 0.000799962 0.000098492 0.000290713 4 6 0.001370831 0.000092307 0.000300445 5 1 0.000064535 -0.000048833 -0.000045041 6 6 0.001369629 -0.000090465 0.000299310 7 1 0.000064081 0.000048949 -0.000045383 8 6 0.005510386 -0.001307776 0.002099623 9 1 0.000334878 -0.000191730 0.000124732 10 1 0.000799977 -0.000097282 0.000290850 11 6 -0.007034985 0.000023148 -0.002425797 12 1 -0.000580634 -0.000005447 -0.000202608 13 1 -0.000462709 -0.000003619 -0.000141172 14 6 -0.007035290 -0.000033409 -0.002424918 15 1 -0.000462512 0.000003036 -0.000140891 16 1 -0.000580960 0.000004490 -0.000202563 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035290 RMS 0.001993234 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 = 0.002520717 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.91864 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604944 1.498269 0.612326 2 1 0 0.062006 1.102864 1.460393 3 1 0 0.581556 2.576336 0.556581 4 6 0 1.256908 0.734275 -0.270519 5 1 0 1.816510 1.189900 -1.092278 6 6 0 1.257994 -0.732662 -0.270257 7 1 0 1.818506 -1.187753 -1.091691 8 6 0 0.606894 -1.497304 0.612666 9 1 0 0.063127 -1.102401 1.460436 10 1 0 0.585104 -2.575422 0.557287 11 6 0 -1.771244 -0.665662 -0.359175 12 1 0 -2.132516 -1.264198 0.465305 13 1 0 -1.418615 -1.258315 -1.192781 14 6 0 -1.772416 0.663202 -0.358496 15 1 0 -1.420876 1.257324 -1.191518 16 1 0 -2.134708 1.260255 0.466608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081824 0.000000 3 H 1.079760 1.804973 0.000000 4 C 1.337221 2.135346 2.129174 0.000000 5 H 2.113920 3.098707 2.483153 1.093634 0.000000 6 C 2.486460 2.791898 3.477168 1.466938 2.164232 7 H 3.404574 3.852967 4.291295 2.164234 2.377654 8 C 2.995574 2.788623 4.074104 2.486459 3.404566 9 H 2.788609 2.205265 3.823457 2.791898 3.852965 10 H 4.074112 3.823483 5.151759 3.477166 4.291279 11 C 3.357482 3.130385 4.109115 3.337273 4.105183 12 H 3.891854 3.377736 4.703638 4.002939 4.903413 13 H 3.866777 3.847952 4.665351 3.461128 4.058311 14 C 2.700311 2.620451 3.168380 3.031435 3.700842 15 H 2.723208 3.042274 2.967386 2.879644 3.239608 16 H 2.753830 2.416181 3.019645 3.510423 4.248199 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113920 0.000000 9 H 2.135348 3.098708 1.081825 0.000000 10 H 2.129173 2.483150 1.079760 1.804974 0.000000 11 C 3.031283 3.700739 2.700304 2.620427 3.168512 12 H 3.509863 4.247429 2.753256 2.416052 3.018813 13 H 2.879513 3.239468 2.723865 3.042930 2.968569 14 C 3.337605 4.105890 3.357388 3.129710 4.109166 15 H 3.461952 4.059799 3.867157 3.847522 4.666072 16 H 4.003138 4.903972 3.891252 3.376435 4.702980 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 H 1.081890 1.805253 0.000000 14 C 1.328864 2.126779 2.124484 0.000000 15 H 2.124483 3.099930 2.515641 1.081891 0.000000 16 H 2.126776 2.524454 3.099928 1.080984 1.805255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363809 3.0230640 2.0476344 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2795563855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779894908199E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004727279 0.000983545 0.001771531 2 1 0.000314594 0.000148565 0.000122379 3 1 0.000658924 0.000068919 0.000235964 4 6 0.001356132 0.000067670 0.000288621 5 1 0.000060432 -0.000037680 -0.000037990 6 6 0.001355192 -0.000065846 0.000287784 7 1 0.000060080 0.000037775 -0.000038248 8 6 0.004728655 -0.000976511 0.001772632 9 1 0.000314974 -0.000148109 0.000122594 10 1 0.000658907 -0.000067926 0.000236061 11 6 -0.006176154 0.000012669 -0.002078890 12 1 -0.000528480 -0.000003456 -0.000179580 13 1 -0.000412711 -0.000002230 -0.000122736 14 6 -0.006176508 -0.000021681 -0.002078094 15 1 -0.000412582 0.000001713 -0.000122502 16 1 -0.000528737 0.000002583 -0.000179526 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176508 RMS 0.001731827 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 = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002508123 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.17992 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619357 1.501036 0.617779 2 1 0 0.073687 1.107840 1.464908 3 1 0 0.604833 2.579437 0.564916 4 6 0 1.261388 0.734426 -0.269653 5 1 0 1.818905 1.188640 -1.093851 6 6 0 1.262470 -0.732806 -0.269394 7 1 0 1.820890 -1.186490 -1.093274 8 6 0 0.621310 -1.500049 0.618121 9 1 0 0.074821 -1.107360 1.464958 10 1 0 0.608381 -2.578488 0.565626 11 6 0 -1.790379 -0.665566 -0.365516 12 1 0 -2.151958 -1.264288 0.458643 13 1 0 -1.433639 -1.258474 -1.197146 14 6 0 -1.791552 0.663078 -0.364835 15 1 0 -1.435896 1.257465 -1.195875 16 1 0 -2.154160 1.260313 0.459948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081660 0.000000 3 H 1.079793 1.804910 0.000000 4 C 1.336948 2.135128 2.128764 0.000000 5 H 2.113334 3.098316 2.481893 1.093819 0.000000 6 C 2.488116 2.794456 3.478436 1.467232 2.163633 7 H 3.405023 3.854992 4.290757 2.163634 2.375132 8 C 3.001086 2.796073 4.079867 2.488116 3.405016 9 H 2.796062 2.215200 3.831900 2.794457 3.854990 10 H 4.079873 3.831921 5.157927 3.478435 4.290745 11 C 3.386423 3.157556 4.139178 3.358935 4.122558 12 H 3.918230 3.404857 4.731322 4.021964 4.918825 13 H 3.888913 3.867558 4.689328 3.477795 4.071619 14 C 2.734993 2.650451 3.206171 3.055256 3.720628 15 H 2.751860 3.062841 3.002094 2.899447 3.257126 16 H 2.788414 2.448774 3.059926 3.531974 4.266693 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.336948 2.113334 0.000000 9 H 2.135129 3.098317 1.081660 0.000000 10 H 2.128763 2.481891 1.079793 1.804911 0.000000 11 C 3.055102 3.720518 2.734986 2.650431 3.206298 12 H 3.531406 4.265913 2.787837 2.448640 3.059091 13 H 2.899320 3.256981 2.752521 3.063508 3.003273 14 C 3.359264 4.123258 3.386330 3.156888 4.139226 15 H 3.478610 4.073094 3.889289 3.867130 4.690042 16 H 4.022167 4.919386 3.917634 3.403568 4.730666 11 12 13 14 15 11 C 0.000000 12 H 1.080946 0.000000 13 H 1.081856 1.804897 0.000000 14 C 1.328645 2.126676 2.124431 0.000000 15 H 2.124430 3.099905 2.515941 1.081857 0.000000 16 H 2.126673 2.524602 3.099903 1.080945 1.804899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234642 2.9700627 2.0223971 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9558652270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770776154890E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-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 0.004028262 0.000703976 0.001485088 2 1 0.000291028 0.000109296 0.000116345 3 1 0.000534986 0.000046236 0.000190227 4 6 0.001328931 0.000049452 0.000270398 5 1 0.000057542 -0.000027872 -0.000031250 6 6 0.001328209 -0.000047663 0.000269799 7 1 0.000057275 0.000027953 -0.000031440 8 6 0.004029162 -0.000697957 0.001485945 9 1 0.000291307 -0.000108867 0.000116516 10 1 0.000534950 -0.000045431 0.000190297 11 6 -0.005398966 0.000005644 -0.001768640 12 1 -0.000476833 -0.000002026 -0.000157954 13 1 -0.000364779 -0.000001189 -0.000104857 14 6 -0.005399339 -0.000013523 -0.001767917 15 1 -0.000364700 0.000000734 -0.000104662 16 1 -0.000477034 0.000001238 -0.000157895 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399339 RMS 0.001498374 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 = 0.002463546 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.44120 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633546 1.503281 0.623070 2 1 0 0.086118 1.111980 1.469764 3 1 0 0.626612 2.581908 0.572706 4 6 0 1.266445 0.734545 -0.268721 5 1 0 1.821581 1.187592 -1.095371 6 6 0 1.267525 -0.732918 -0.268464 7 1 0 1.823556 -1.185439 -1.094801 8 6 0 0.635501 -1.502273 0.623415 9 1 0 0.087263 -1.111482 1.469821 10 1 0 0.630160 -2.580926 0.573418 11 6 0 -1.809734 -0.665489 -0.371748 12 1 0 -2.172213 -1.264340 0.451884 13 1 0 -1.448948 -1.258614 -1.201439 14 6 0 -1.810908 0.662973 -0.371065 15 1 0 -1.451202 1.257586 -1.200160 16 1 0 -2.174424 1.260332 0.453192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081520 0.000000 3 H 1.079825 1.804865 0.000000 4 C 1.336715 2.134938 2.128412 0.000000 5 H 2.112848 3.097978 2.480836 1.093974 0.000000 6 C 2.489448 2.796571 3.479427 1.467463 2.163126 7 H 3.405352 3.856660 4.290240 2.163127 2.373033 8 C 3.005554 2.802222 4.084506 2.489447 3.405347 9 H 2.802213 2.223462 3.838860 2.796571 3.856658 10 H 4.084510 3.838877 5.162836 3.479426 4.290230 11 C 3.415090 3.185093 4.168137 3.381359 4.140531 12 H 3.944783 3.432643 4.758324 4.042175 4.935217 13 H 3.910713 3.887347 4.712234 3.495140 4.085528 14 C 2.769436 2.681225 3.242611 3.079886 3.740966 15 H 2.780414 3.084323 3.035489 2.920060 3.275208 16 H 2.823575 2.483038 3.099460 3.554882 4.286186 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336716 2.112848 0.000000 9 H 2.134939 3.097979 1.081520 0.000000 10 H 2.128411 2.480834 1.079825 1.804866 0.000000 11 C 3.079731 3.740850 2.769428 2.681209 3.242734 12 H 3.554308 4.285398 2.822994 2.482900 3.098623 13 H 2.919936 3.275059 2.781077 3.084999 3.036662 14 C 3.381685 4.141226 3.414996 3.184431 4.168182 15 H 3.495946 4.086993 3.911084 3.886920 4.712942 16 H 4.042381 4.935780 3.944191 3.431364 4.757668 11 12 13 14 15 11 C 0.000000 12 H 1.080918 0.000000 13 H 1.081828 1.804611 0.000000 14 C 1.328462 2.126575 2.124389 0.000000 15 H 2.124389 3.099874 2.516201 1.081828 0.000000 16 H 2.126572 2.524674 3.099872 1.080916 1.804613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123592 2.9174574 1.9974222 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6364687217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762910525554E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003409523 0.000476398 0.001235855 2 1 0.000264462 0.000075656 0.000107014 3 1 0.000429281 0.000029292 0.000152925 4 6 0.001287879 0.000035865 0.000247851 5 1 0.000055996 -0.000019574 -0.000024624 6 6 0.001287335 -0.000034129 0.000247434 7 1 0.000055801 0.000019646 -0.000024759 8 6 0.003410050 -0.000471285 0.001236517 9 1 0.000264653 -0.000075259 0.000107144 10 1 0.000429236 -0.000028648 0.000152977 11 6 -0.004700140 0.000001010 -0.001493558 12 1 -0.000427019 -0.000001009 -0.000138082 13 1 -0.000319706 -0.000000389 -0.000087964 14 6 -0.004700513 -0.000007868 -0.001492906 15 1 -0.000319663 -0.000000007 -0.000087802 16 1 -0.000427175 0.000000302 -0.000138020 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700513 RMS 0.001291540 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 = 0.002400540 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.70247 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647474 1.504997 0.628181 2 1 0 0.099142 1.115211 1.474842 3 1 0 0.646855 2.583774 0.580000 4 6 0 1.272106 0.734638 -0.267731 5 1 0 1.824645 1.186771 -1.096785 6 6 0 1.273184 -0.733005 -0.267476 7 1 0 1.826611 -1.184614 -1.096222 8 6 0 0.649431 -1.503968 0.628529 9 1 0 0.100295 -1.114694 1.474904 10 1 0 0.650401 -2.582761 0.580716 11 6 0 -1.829304 -0.665426 -0.377848 12 1 0 -2.193248 -1.264363 0.445051 13 1 0 -1.464469 -1.258736 -1.205603 14 6 0 -1.830479 0.662881 -0.377162 15 1 0 -1.466720 1.257690 -1.204317 16 1 0 -2.195467 1.260320 0.446361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.079852 1.804829 0.000000 4 C 1.336517 2.134769 2.128119 0.000000 5 H 2.112465 3.097700 2.480003 1.094099 0.000000 6 C 2.490455 2.798204 3.480161 1.467643 2.162730 7 H 3.405575 3.857942 4.289790 2.162731 2.371386 8 C 3.008966 2.806985 4.088031 2.490455 3.405571 9 H 2.806978 2.229905 3.844248 2.798204 3.857941 10 H 4.088035 3.844261 5.166536 3.480161 4.289782 11 C 3.443437 3.212792 4.195967 3.404563 4.159188 12 H 3.971472 3.460909 4.784616 4.063587 4.952653 13 H 3.932085 3.907082 4.734021 3.513117 4.100075 14 C 2.803591 2.712556 3.277678 3.105344 3.761947 15 H 2.808741 3.106463 3.067489 2.941419 3.293885 16 H 2.859237 2.518741 3.138181 3.579152 4.306740 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112465 0.000000 9 H 2.134770 3.097700 1.081404 0.000000 10 H 2.128118 2.480002 1.079852 1.804830 0.000000 11 C 3.105186 3.761826 2.803582 2.712541 3.277797 12 H 3.578573 4.305944 2.858653 2.518598 3.137343 13 H 2.941296 3.293731 2.809405 3.107145 3.068656 14 C 3.404887 4.159880 3.443342 3.212135 4.196009 15 H 3.513917 4.101532 3.932451 3.906656 4.734723 16 H 4.063797 4.953219 3.970884 3.459640 4.783961 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081804 1.804386 0.000000 14 C 1.328309 2.126477 2.124357 0.000000 15 H 2.124357 3.099839 2.516427 1.081805 0.000000 16 H 2.126475 2.524684 3.099837 1.080897 1.804388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030726 2.8653333 1.9727263 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3218902507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756149553163E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002868019 0.000298921 0.001020312 2 1 0.000235900 0.000048405 0.000095242 3 1 0.000341580 0.000017000 0.000122947 4 6 0.001233073 0.000025665 0.000223456 5 1 0.000055638 -0.000012877 -0.000018149 6 6 0.001232677 -0.000024003 0.000223186 7 1 0.000055502 0.000012945 -0.000018242 8 6 0.002868259 -0.000294607 0.001020815 9 1 0.000236020 -0.000048047 0.000095335 10 1 0.000341533 -0.000016485 0.000122988 11 6 -0.004075902 -0.000002017 -0.001251846 12 1 -0.000380048 -0.000000275 -0.000120203 13 1 -0.000277925 0.000000254 -0.000072289 14 6 -0.004076249 -0.000003927 -0.001251257 15 1 -0.000277909 -0.000000598 -0.000072153 16 1 -0.000380169 -0.000000355 -0.000120143 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076249 RMS 0.001109640 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 = 0.002334733 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.96375 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661109 1.506204 0.633089 2 1 0 0.112561 1.117521 1.479998 3 1 0 0.665602 2.585079 0.586853 4 6 0 1.278384 0.734712 -0.266689 5 1 0 1.828217 1.186176 -1.098028 6 6 0 1.279460 -0.733070 -0.266435 7 1 0 1.830177 -1.184015 -1.097470 8 6 0 0.663067 -1.505154 0.633439 9 1 0 0.113719 -1.116983 1.480065 10 1 0 0.669145 -2.584038 0.587571 11 6 0 -1.849072 -0.665376 -0.383791 12 1 0 -2.215043 -1.264362 0.438156 13 1 0 -1.480113 -1.258845 -1.209578 14 6 0 -1.850249 0.662802 -0.383103 15 1 0 -1.482364 1.257779 -1.208284 16 1 0 -2.217269 1.260284 0.439471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.079876 1.804796 0.000000 4 C 1.336348 2.134620 2.127885 0.000000 5 H 2.112184 3.097483 2.479401 1.094194 0.000000 6 C 2.491154 2.799352 3.480666 1.467783 2.162449 7 H 3.405706 3.858836 4.289435 2.162450 2.370192 8 C 3.011358 2.810364 4.090500 2.491154 3.405703 9 H 2.810358 2.234505 3.848074 2.799352 3.858835 10 H 4.090503 3.848084 5.169119 3.480666 4.289429 11 C 3.471428 3.240438 4.222700 3.428548 4.178616 12 H 3.998285 3.489491 4.810242 4.086213 4.971212 13 H 3.952942 3.926519 4.754683 3.531659 4.115291 14 C 2.837410 2.744183 3.311415 3.131624 3.783669 15 H 2.836696 3.128948 3.098064 2.963431 3.313190 16 H 2.895346 2.555619 3.176122 3.604785 4.328435 6 7 8 9 10 6 C 0.000000 7 H 1.094194 0.000000 8 C 1.336349 2.112184 0.000000 9 H 2.134620 3.097484 1.081311 0.000000 10 H 2.127885 2.479399 1.079875 1.804797 0.000000 11 C 3.131464 3.783543 2.837399 2.744168 3.311530 12 H 3.604202 4.327633 2.894760 2.555470 3.175281 13 H 2.963309 3.313033 2.837359 3.129634 3.099225 14 C 3.428870 4.179306 3.471333 3.239784 4.222739 15 H 3.532454 4.116742 3.953305 3.926092 4.755381 16 H 4.086426 4.971781 3.997700 3.488229 4.809588 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804212 0.000000 14 C 1.328179 2.126383 2.124333 0.000000 15 H 2.124333 3.099804 2.516626 1.081786 0.000000 16 H 2.126381 2.524648 3.099802 1.080886 1.804214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955586 2.8137917 1.9483161 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0125131359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750354994828E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002399321 0.000168088 0.000834681 2 1 0.000206499 0.000027747 0.000082038 3 1 0.000270540 0.000008425 0.000098892 4 6 0.001166078 0.000017982 0.000199652 5 1 0.000056103 -0.000007771 -0.000012014 6 6 0.001165809 -0.000016408 0.000199493 7 1 0.000056015 0.000007837 -0.000012071 8 6 0.002399354 -0.000164470 0.000835056 9 1 0.000206560 -0.000027429 0.000082102 10 1 0.000270495 -0.000008017 0.000098925 11 6 -0.003521935 -0.000004016 -0.001041359 12 1 -0.000336637 0.000000289 -0.000104470 13 1 -0.000239608 0.000000814 -0.000057899 14 6 -0.003522257 -0.000001116 -0.001040829 15 1 -0.000239608 -0.000001108 -0.000057787 16 1 -0.000336729 -0.000000846 -0.000104411 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522257 RMS 0.000950693 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 = 0.002279611 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.22502 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674426 1.506948 0.637762 2 1 0 0.126153 1.118970 1.485079 3 1 0 0.682958 2.585892 0.593299 4 6 0 1.285276 0.734771 -0.265592 5 1 0 1.832429 1.185793 -1.099023 6 6 0 1.286352 -0.733119 -0.265339 7 1 0 1.834385 -1.183628 -1.098468 8 6 0 0.676384 -1.505879 0.638115 9 1 0 0.127313 -1.118411 1.485150 10 1 0 0.686499 -2.584824 0.594020 11 6 0 -1.869023 -0.665335 -0.389553 12 1 0 -2.237600 -1.264346 0.431206 13 1 0 -1.495775 -1.258941 -1.213294 14 6 0 -1.870202 0.662732 -0.388861 15 1 0 -1.498025 1.257857 -1.211991 16 1 0 -2.239833 1.260230 0.432524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081239 0.000000 3 H 1.079894 1.804761 0.000000 4 C 1.336206 2.134486 2.127706 0.000000 5 H 2.111998 3.097326 2.479015 1.094259 0.000000 6 C 2.491575 2.800047 3.480974 1.467890 2.162280 7 H 3.405760 3.859370 4.289189 2.162280 2.369422 8 C 3.012828 2.812461 4.092022 2.491575 3.405758 9 H 2.812456 2.237382 3.850455 2.800046 3.859369 10 H 4.092024 3.850464 5.170718 3.480974 4.289185 11 C 3.499046 3.267831 4.248421 3.453298 4.198901 12 H 4.025250 3.518263 4.835315 4.110067 4.990984 13 H 3.973200 3.945418 4.774243 3.550671 4.131189 14 C 2.870851 2.775831 3.343921 3.158706 3.806231 15 H 2.864119 3.151418 3.127210 2.985976 3.333149 16 H 2.931877 2.593398 3.213399 3.631786 4.351379 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336206 2.111997 0.000000 9 H 2.134486 3.097326 1.081239 0.000000 10 H 2.127706 2.479014 1.079894 1.804763 0.000000 11 C 3.158545 3.806102 2.870837 2.775814 3.344031 12 H 3.631200 4.350573 2.931289 2.593243 3.212558 13 H 2.985855 3.332990 2.864780 3.152104 3.128365 14 C 3.453619 4.199589 3.498950 3.267179 4.248458 15 H 3.551463 4.132637 3.973560 3.944990 4.774936 16 H 4.110284 4.991556 4.024668 3.517007 4.834661 11 12 13 14 15 11 C 0.000000 12 H 1.080883 0.000000 13 H 1.081772 1.804082 0.000000 14 C 1.328069 2.126293 2.124315 0.000000 15 H 2.124314 3.099770 2.516799 1.081772 0.000000 16 H 2.126291 2.524578 3.099768 1.080882 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897113 2.7629407 1.9241838 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7085117528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745400806632E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001997671 0.000078622 0.000675257 2 1 0.000177416 0.000013314 0.000068421 3 1 0.000214060 0.000002810 0.000079343 4 6 0.001089641 0.000012195 0.000178309 5 1 0.000056938 -0.000004142 -0.000006448 6 6 0.001089478 -0.000010722 0.000178241 7 1 0.000056892 0.000004208 -0.000006478 8 6 0.001997564 -0.000075606 0.000675534 9 1 0.000177432 -0.000013039 0.000068458 10 1 0.000214021 -0.000002485 0.000079373 11 6 -0.003033402 -0.000005412 -0.000859629 12 1 -0.000297220 0.000000784 -0.000090959 13 1 -0.000204749 0.000001354 -0.000044728 14 6 -0.003033694 0.000001000 -0.000859156 15 1 -0.000204759 -0.000001605 -0.000044634 16 1 -0.000297290 -0.000001275 -0.000090903 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033694 RMS 0.000812530 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 = 0.002247923 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.48630 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687404 1.507307 0.642163 2 1 0 0.139686 1.119685 1.489933 3 1 0 0.699071 2.586302 0.599341 4 6 0 1.292773 0.734817 -0.264429 5 1 0 1.837412 1.185591 -1.099693 6 6 0 1.293848 -0.733155 -0.264176 7 1 0 1.839365 -1.183420 -1.099141 8 6 0 0.689360 -1.506218 0.642517 9 1 0 0.140847 -1.119105 1.490005 10 1 0 0.702610 -2.585209 0.600064 11 6 0 -1.889136 -0.665303 -0.395106 12 1 0 -2.260955 -1.264319 0.424187 13 1 0 -1.511322 -1.259025 -1.216666 14 6 0 -1.890317 0.662671 -0.394411 15 1 0 -1.513573 1.257923 -1.215356 16 1 0 -2.263194 1.260165 0.425511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081183 0.000000 3 H 1.079907 1.804724 0.000000 4 C 1.336085 2.134366 2.127576 0.000000 5 H 2.111891 3.097221 2.478815 1.094300 0.000000 6 C 2.491765 2.800358 3.481122 1.467972 2.162206 7 H 3.405755 3.859599 4.289045 2.162207 2.369012 8 C 3.013525 2.813471 4.092759 2.491766 3.405753 9 H 2.813467 2.238790 3.851615 2.800357 3.859598 10 H 4.092760 3.851621 5.171512 3.481122 4.289042 11 C 3.526290 3.294795 4.273251 3.478787 4.220120 12 H 4.052437 3.547163 4.860012 4.135181 5.012073 13 H 3.992773 3.963555 4.792730 3.570030 4.147752 14 C 2.903884 2.807228 3.375327 3.186560 3.829730 15 H 2.890825 3.173478 3.154919 3.008900 3.353760 16 H 2.968846 2.631837 3.250211 3.660179 4.375703 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.134367 3.097221 1.081184 0.000000 10 H 2.127575 2.478814 1.079907 1.804725 0.000000 11 C 3.186398 3.829600 2.903867 2.807207 3.375434 12 H 3.659591 4.374894 2.968256 2.631674 3.249369 13 H 3.008780 3.353600 2.891482 3.174162 3.156068 14 C 3.479109 4.220809 3.526192 3.294143 4.273286 15 H 3.570818 4.149199 3.993129 3.963123 4.793420 16 H 4.135401 5.012650 4.051857 3.545912 4.859359 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803989 0.000000 14 C 1.327974 2.126209 2.124301 0.000000 15 H 2.124301 3.099740 2.516949 1.081763 0.000000 16 H 2.126208 2.524486 3.099738 1.080883 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853696 2.7128858 1.9003060 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4098330580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741173977008E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001656295 0.000023537 0.000538737 2 1 0.000149648 0.000004262 0.000055246 3 1 0.000169703 -0.000000483 0.000063128 4 6 0.001007187 0.000007810 0.000160370 5 1 0.000057731 -0.000001778 -0.000001628 6 6 0.001007115 -0.000006446 0.000160374 7 1 0.000057717 0.000001845 -0.000001637 8 6 0.001656103 -0.000021036 0.000538936 9 1 0.000149631 -0.000004028 0.000055263 10 1 0.000169670 0.000000743 0.000063155 11 6 -0.002605061 -0.000006537 -0.000703940 12 1 -0.000261946 0.000001308 -0.000079708 13 1 -0.000173230 0.000001951 -0.000032602 14 6 -0.002605319 0.000002755 -0.000703516 15 1 -0.000173246 -0.000002163 -0.000032524 16 1 -0.000261999 -0.000001738 -0.000079657 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605319 RMS 0.000692937 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 = 0.002261540 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.74757 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700026 1.507375 0.646248 2 1 0 0.152938 1.119842 1.494412 3 1 0 0.714107 2.586410 0.604945 4 6 0 1.300860 0.734854 -0.263180 5 1 0 1.843289 1.185527 -1.099964 6 6 0 1.301935 -0.733181 -0.262927 7 1 0 1.845243 -1.183349 -1.099411 8 6 0 0.701981 -1.506267 0.646603 9 1 0 0.154096 -1.119242 1.494485 10 1 0 0.717643 -2.585294 0.605671 11 6 0 -1.909395 -0.665277 -0.400423 12 1 0 -2.285182 -1.264286 0.417071 13 1 0 -1.526590 -1.259099 -1.219592 14 6 0 -1.910578 0.662616 -0.399725 15 1 0 -1.528843 1.257978 -1.218274 16 1 0 -2.287427 1.260093 0.418400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804684 0.000000 4 C 1.335983 2.134262 2.127483 0.000000 5 H 2.111845 3.097158 2.478758 1.094322 0.000000 6 C 2.491783 2.800380 3.481154 1.468035 2.162207 7 H 3.405708 3.859599 4.288984 2.162207 2.368877 8 C 3.013643 2.813659 4.092907 2.491784 3.405706 9 H 2.813656 2.239084 3.851850 2.800380 3.859598 10 H 4.092909 3.851856 5.171706 3.481153 4.288982 11 C 3.553170 3.321186 4.297325 3.504989 4.242343 12 H 4.079963 3.576194 4.884557 4.161611 5.034606 13 H 4.011553 3.980703 4.810156 3.589575 4.164924 14 C 2.936483 2.838118 3.405777 3.215151 3.854256 15 H 2.916590 3.194705 3.181145 3.032010 3.374984 16 H 3.006317 2.670741 3.286810 3.690018 4.401568 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335983 2.111845 0.000000 9 H 2.134262 3.097158 1.081143 0.000000 10 H 2.127482 2.478757 1.079917 1.804685 0.000000 11 C 3.214989 3.854127 2.936463 2.838091 3.405880 12 H 3.689428 4.400759 3.005725 2.670569 3.285969 13 H 3.031889 3.374825 2.917243 3.195384 3.182289 14 C 3.505310 4.243034 3.553072 3.320531 4.297358 15 H 3.590363 4.166373 4.011906 3.980267 4.810844 16 H 4.161834 5.035188 4.079385 3.574945 4.883904 11 12 13 14 15 11 C 0.000000 12 H 1.080891 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327894 2.126132 2.124291 0.000000 15 H 2.124291 3.099713 2.517078 1.081758 0.000000 16 H 2.126130 2.524380 3.099712 1.080890 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823367 2.6637246 1.8766490 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1162567823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737574306204E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367899 -0.000005291 0.000422350 2 1 0.000123942 -0.000000585 0.000043113 3 1 0.000135040 -0.000002044 0.000049446 4 6 0.000922285 0.000004475 0.000145817 5 1 0.000058180 -0.000000408 0.000002359 6 6 0.000922288 -0.000003222 0.000145875 7 1 0.000058192 0.000000476 0.000002367 8 6 0.001367662 0.000007354 0.000422490 9 1 0.000123902 0.000000781 0.000043115 10 1 0.000135015 0.000002251 0.000049471 11 6 -0.002231393 -0.000007664 -0.000571437 12 1 -0.000230753 0.000001971 -0.000070757 13 1 -0.000144914 0.000002694 -0.000021252 14 6 -0.002231621 0.000004432 -0.000571060 15 1 -0.000144932 -0.000002872 -0.000021185 16 1 -0.000230791 -0.000002348 -0.000070712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231621 RMS 0.000589781 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 = 0.002394059 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.00885 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712277 1.507256 0.649966 2 1 0 0.165696 1.119640 1.498382 3 1 0 0.728218 2.586325 0.610050 4 6 0 1.309523 0.734884 -0.261822 5 1 0 1.850179 1.185555 -1.099765 6 6 0 1.310597 -0.733200 -0.261567 7 1 0 1.852135 -1.183369 -1.099210 8 6 0 0.714229 -1.506129 0.650323 9 1 0 0.166848 -1.119019 1.498454 10 1 0 0.731752 -2.585187 0.610778 11 6 0 -1.929781 -0.665257 -0.405475 12 1 0 -2.310406 -1.264251 0.409804 13 1 0 -1.541371 -1.259161 -1.221942 14 6 0 -1.930965 0.662566 -0.404774 15 1 0 -1.543625 1.258024 -1.220617 16 1 0 -2.312656 1.260017 0.411138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081113 0.000000 3 H 1.079925 1.804641 0.000000 4 C 1.335896 2.134172 2.127418 0.000000 5 H 2.111841 3.097127 2.478794 1.094332 0.000000 6 C 2.491690 2.800220 3.481110 1.468084 2.162254 7 H 3.405636 3.859457 4.288980 2.162254 2.368924 8 C 3.013386 2.813317 4.092676 2.491691 3.405635 9 H 2.813315 2.238659 3.851489 2.800220 3.859456 10 H 4.092677 3.851493 5.171513 3.481109 4.288978 11 C 3.579698 3.346871 4.320768 3.531872 4.265634 12 H 4.107985 3.605415 4.909202 4.189452 5.058736 13 H 4.029396 3.996615 4.826488 3.609106 4.182604 14 C 2.968620 2.868258 3.435399 3.244446 3.879894 15 H 2.941138 3.214636 3.205775 3.055064 3.396728 16 H 3.044402 2.709988 3.323488 3.721400 4.429172 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.134172 3.097127 1.081114 0.000000 10 H 2.127418 2.478793 1.079925 1.804643 0.000000 11 C 3.244283 3.879768 2.968596 2.868222 3.435500 12 H 3.720809 4.428365 3.043808 2.709804 3.322648 13 H 3.054943 3.396571 2.941785 3.215308 3.206914 14 C 3.532194 4.266330 3.579598 3.346213 4.320800 15 H 3.609894 4.184056 4.029747 3.996173 4.827175 16 H 4.189679 5.059325 4.107409 3.604165 4.908551 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126061 2.124284 0.000000 15 H 2.124284 3.099693 2.517186 1.081759 0.000000 16 H 2.126060 2.524269 3.099692 1.080901 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804129 2.6155459 1.8531787 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8275309495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734513430770E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001125234 -0.000016227 0.000323836 2 1 0.000100756 -0.000002522 0.000032324 3 1 0.000107901 -0.000002431 0.000037851 4 6 0.000838173 0.000001948 0.000133910 5 1 0.000058119 0.000000258 0.000005534 6 6 0.000838240 -0.000000807 0.000134013 7 1 0.000058154 -0.000000189 0.000005555 8 6 0.001124981 0.000017920 0.000323929 9 1 0.000100699 0.000002681 0.000032311 10 1 0.000107883 0.000002598 0.000037875 11 6 -0.001906893 -0.000009068 -0.000459276 12 1 -0.000203375 0.000002920 -0.000064208 13 1 -0.000119680 0.000003713 -0.000010301 14 6 -0.001907093 0.000006315 -0.000458942 15 1 -0.000119696 -0.000003862 -0.000010245 16 1 -0.000203402 -0.000003248 -0.000064167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907093 RMS 0.000501111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002828934 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.27012 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724132 1.507043 0.653266 2 1 0 0.177755 1.119260 1.501711 3 1 0 0.741530 2.586140 0.614583 4 6 0 1.318749 0.734909 -0.260330 5 1 0 1.858193 1.185630 -1.099030 6 6 0 1.319825 -0.733212 -0.260074 7 1 0 1.860156 -1.183434 -1.098471 8 6 0 0.726081 -1.505898 0.653623 9 1 0 0.178899 -1.118620 1.501780 10 1 0 0.745063 -2.584982 0.615315 11 6 0 -1.950269 -0.665242 -0.410227 12 1 0 -2.336803 -1.264217 0.402302 13 1 0 -1.555399 -1.259212 -1.223550 14 6 0 -1.951456 0.662521 -0.409522 15 1 0 -1.557655 1.258059 -1.222218 16 1 0 -2.339059 1.259940 0.403642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804599 0.000000 4 C 1.335821 2.134099 2.127372 0.000000 5 H 2.111858 3.097116 2.478878 1.094334 0.000000 6 C 2.491542 2.799975 3.481027 1.468121 2.162323 7 H 3.405554 3.859251 4.289006 2.162323 2.369065 8 C 3.012942 2.812715 4.092254 2.491542 3.405554 9 H 2.812714 2.237879 3.850834 2.799975 3.859250 10 H 4.092255 3.850837 5.171124 3.481027 4.289004 11 C 3.605865 3.371712 4.343675 3.559407 4.290054 12 H 4.136688 3.634923 4.934213 4.218845 5.084658 13 H 4.046093 4.010985 4.841627 3.628366 4.200639 14 C 3.000251 2.897406 3.464286 3.274407 3.906724 15 H 2.964116 3.232754 3.228605 3.077761 3.418836 16 H 3.083263 2.749527 3.360556 3.754474 4.458752 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335822 2.111858 0.000000 9 H 2.134099 3.097116 1.081093 0.000000 10 H 2.127372 2.478877 1.079931 1.804600 0.000000 11 C 3.274246 3.906603 3.000222 2.897357 3.464384 12 H 3.753883 4.457949 3.082667 2.749329 3.359717 13 H 3.077641 3.418684 2.964757 3.233416 3.229739 14 C 3.559731 4.290756 3.605763 3.371046 4.343706 15 H 3.629156 4.202098 4.046442 4.010534 4.842314 16 H 4.219076 5.085255 4.136113 3.633671 4.933563 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081766 1.803888 0.000000 14 C 1.327764 2.125999 2.124279 0.000000 15 H 2.124279 3.099679 2.517273 1.081767 0.000000 16 H 2.125997 2.524158 3.099678 1.080916 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794337 2.5684345 1.8298737 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5435554627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731913492881E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000921566 -0.000016831 0.000241225 2 1 0.000080306 -0.000002745 0.000022933 3 1 0.000086491 -0.000002153 0.000028129 4 6 0.000757457 0.000000089 0.000123660 5 1 0.000057496 0.000000485 0.000008007 6 6 0.000757591 0.000000945 0.000123807 7 1 0.000057554 -0.000000415 0.000008045 8 6 0.000921303 0.000018213 0.000241274 9 1 0.000080232 0.000002872 0.000022904 10 1 0.000086484 0.000002288 0.000028155 11 6 -0.001626279 -0.000011096 -0.000364742 12 1 -0.000179386 0.000004366 -0.000060293 13 1 -0.000097474 0.000005205 0.000000777 14 6 -0.001626456 0.000008756 -0.000364444 15 1 -0.000097486 -0.000005330 0.000000823 16 1 -0.000179401 -0.000004649 -0.000060258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626456 RMS 0.000425186 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 = 0.003978537 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.53139 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735556 1.506807 0.656094 2 1 0 0.188918 1.118842 1.504269 3 1 0 0.754127 2.585929 0.618477 4 6 0 1.328535 0.734930 -0.258689 5 1 0 1.867441 1.185719 -1.097699 6 6 0 1.329614 -0.733220 -0.258431 7 1 0 1.869415 -1.183512 -1.097132 8 6 0 0.737502 -1.505646 0.656452 9 1 0 0.190048 -1.118185 1.504332 10 1 0 0.757659 -2.584752 0.619214 11 6 0 -1.970828 -0.665231 -0.414639 12 1 0 -2.364612 -1.264186 0.394443 13 1 0 -1.568333 -1.259252 -1.224199 14 6 0 -1.972017 0.662480 -0.413930 15 1 0 -1.570591 1.258084 -1.222859 16 1 0 -2.366872 1.259864 0.395790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804559 0.000000 4 C 1.335757 2.134043 2.127338 0.000000 5 H 2.111883 3.097120 2.478975 1.094334 0.000000 6 C 2.491381 2.799720 3.480934 1.468150 2.162396 7 H 3.405474 3.859040 4.289041 2.162396 2.369232 8 C 3.012454 2.812059 4.091785 2.491382 3.405474 9 H 2.812058 2.237027 3.850115 2.799720 3.859039 10 H 4.091785 3.850117 5.170683 3.480934 4.289040 11 C 3.631630 3.395530 4.366091 3.587558 4.315658 12 H 4.166282 3.664840 4.959850 4.249986 5.112611 13 H 4.061341 4.023407 4.855378 3.647028 4.218818 14 C 3.031302 2.925302 3.492475 3.304995 3.934813 15 H 2.985070 3.248459 3.249309 3.099718 3.441071 16 H 3.123107 2.789386 3.398333 3.789450 4.490591 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111883 0.000000 9 H 2.134043 3.097120 1.081079 0.000000 10 H 2.127337 2.478975 1.079937 1.804560 0.000000 11 C 3.304836 3.934702 3.031268 2.925235 3.492572 12 H 3.788861 4.489798 3.122509 2.789168 3.397498 13 H 3.099599 3.440929 2.985705 3.249106 3.250440 14 C 3.587885 4.316370 3.631526 3.394852 4.366124 15 H 3.647821 4.220289 4.061687 4.022944 4.856066 16 H 4.250222 5.113221 4.165708 3.663580 4.959202 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125945 2.124277 0.000000 15 H 2.124277 3.099675 2.517337 1.081782 0.000000 16 H 2.125944 2.524052 3.099673 1.080937 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793019 2.5224795 1.8067372 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2645651972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729705774405E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750974 -0.000012990 0.000172592 2 1 0.000062629 -0.000002178 0.000014803 3 1 0.000069425 -0.000001620 0.000020151 4 6 0.000681975 -0.000001126 0.000114271 5 1 0.000056333 0.000000470 0.000009965 6 6 0.000682180 0.000002059 0.000114463 7 1 0.000056408 -0.000000400 0.000010018 8 6 0.000750706 0.000014111 0.000172603 9 1 0.000062543 0.000002278 0.000014759 10 1 0.000069426 0.000001729 0.000020179 11 6 -0.001384653 -0.000014240 -0.000285323 12 1 -0.000158175 0.000006635 -0.000059482 13 1 -0.000078386 0.000007479 0.000012737 14 6 -0.001384810 0.000012255 -0.000285057 15 1 -0.000078393 -0.000007587 0.000012774 16 1 -0.000158182 -0.000006874 -0.000059453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384810 RMS 0.000360477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006562568 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.79264 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746497 1.506593 0.658394 2 1 0 0.198979 1.118472 1.505920 3 1 0 0.766041 2.585735 0.621682 4 6 0 1.338878 0.734948 -0.256893 5 1 0 1.878030 1.185802 -1.095711 6 6 0 1.339960 -0.733224 -0.256631 7 1 0 1.880020 -1.183582 -1.095131 8 6 0 0.748438 -1.505414 0.658751 9 1 0 0.200092 -1.117798 1.505973 10 1 0 0.769575 -2.584540 0.622424 11 6 0 -1.991408 -0.665223 -0.418660 12 1 0 -2.394129 -1.264161 0.386059 13 1 0 -1.579742 -1.259278 -1.223607 14 6 0 -1.992598 0.662443 -0.417948 15 1 0 -1.582003 1.258098 -1.222259 16 1 0 -2.396394 1.259793 0.387412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804522 0.000000 4 C 1.335702 2.134003 2.127310 0.000000 5 H 2.111908 3.097132 2.479066 1.094335 0.000000 6 C 2.491234 2.799500 3.480848 1.468172 2.162460 7 H 3.405402 3.858862 4.289073 2.162460 2.369385 8 C 3.012008 2.811473 4.091356 2.491234 3.405402 9 H 2.811472 2.236270 3.849471 2.799500 3.858861 10 H 4.091356 3.849473 5.170277 3.480848 4.289072 11 C 3.656905 3.418095 4.388003 3.616276 4.342492 12 H 4.196996 3.695300 4.986371 4.283126 5.142889 13 H 4.074721 4.033343 4.867434 3.664671 4.236857 14 C 3.061657 2.951650 3.519940 3.336155 3.964218 15 H 3.003418 3.261036 3.267423 3.120443 3.463101 16 H 3.164191 2.829663 3.437150 3.826597 4.525022 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.134003 3.097132 1.081071 0.000000 10 H 2.127310 2.479066 1.079944 1.804523 0.000000 11 C 3.335999 3.964122 3.061616 2.951560 3.520037 12 H 3.826012 4.524242 3.163589 2.829419 3.436320 13 H 3.120326 3.462974 3.004044 3.261661 3.268554 14 C 3.616608 4.343219 3.656798 3.417400 4.388038 15 H 3.665469 4.238344 4.075065 4.032864 4.868125 16 H 4.283368 5.143513 4.196423 3.694029 4.985728 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327667 2.125902 2.124276 0.000000 15 H 2.124276 3.099682 2.517377 1.081808 0.000000 16 H 2.125901 2.523955 3.099680 1.080964 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800048 2.4777877 1.7838048 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9912744168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000340 0.000000 -0.000033 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727829425323E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000608471 -0.000008531 0.000115922 2 1 0.000047660 -0.000001398 0.000007687 3 1 0.000055680 -0.000001105 0.000013758 4 6 0.000612823 -0.000001648 0.000105402 5 1 0.000054668 0.000000328 0.000011644 6 6 0.000613093 0.000002484 0.000105637 7 1 0.000054762 -0.000000257 0.000011716 8 6 0.000608196 0.000009439 0.000115895 9 1 0.000047563 0.000001472 0.000007623 10 1 0.000055689 0.000001194 0.000013788 11 6 -0.001177589 -0.000019263 -0.000218754 12 1 -0.000138903 0.000010234 -0.000062614 13 1 -0.000062741 0.000011030 0.000026688 14 6 -0.001177734 0.000017582 -0.000218514 15 1 -0.000062739 -0.000011129 0.000026716 16 1 -0.000138899 -0.000010431 -0.000062594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177734 RMS 0.000305663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011453233 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.05388 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756880 1.506416 0.660107 2 1 0 0.207727 1.118180 1.506519 3 1 0 0.777262 2.585577 0.624160 4 6 0 1.349771 0.734964 -0.254943 5 1 0 1.890057 1.185870 -1.093007 6 6 0 1.350859 -0.733225 -0.254677 7 1 0 1.892071 -1.183634 -1.092410 8 6 0 0.758816 -1.505223 0.660463 9 1 0 0.208815 -1.117492 1.506557 10 1 0 0.780799 -2.584365 0.624909 11 6 0 -2.011932 -0.665219 -0.422230 12 1 0 -2.425714 -1.264143 0.376918 13 1 0 -1.589090 -1.259288 -1.221406 14 6 0 -2.013125 0.662409 -0.421514 15 1 0 -1.591353 1.258098 -1.220051 16 1 0 -2.427982 1.259726 0.378278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081069 0.000000 3 H 1.079951 1.804489 0.000000 4 C 1.335655 2.133980 2.127289 0.000000 5 H 2.111930 3.097152 2.479144 1.094338 0.000000 6 C 2.491110 2.799332 3.480777 1.468189 2.162512 7 H 3.405341 3.858730 4.289098 2.162512 2.369505 8 C 3.011640 2.811006 4.091002 2.491111 3.405340 9 H 2.811005 2.235673 3.848958 2.799332 3.858729 10 H 4.091003 3.848960 5.169943 3.480777 4.289098 11 C 3.681545 3.439109 4.409332 3.645483 4.370582 12 H 4.229078 3.726456 5.014033 4.318560 5.175821 13 H 4.085681 4.040109 4.877368 3.680760 4.254379 14 C 3.091145 2.976108 3.546585 3.367800 3.994964 15 H 3.018419 3.269625 3.282324 3.139317 3.484476 16 H 3.206810 2.870527 3.477344 3.866233 4.562411 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.133980 3.097152 1.081070 0.000000 10 H 2.127289 2.479144 1.079951 1.804490 0.000000 11 C 3.367649 3.994889 3.091097 2.975986 3.546684 12 H 3.865654 4.561652 3.206205 2.870250 3.476522 13 H 3.139204 3.484371 3.019036 3.270222 3.283455 14 C 3.645821 4.371330 3.681434 3.438390 4.409371 15 H 3.681566 4.255889 4.086022 4.039608 4.878064 16 H 4.318810 5.176465 4.228505 3.725169 5.013396 11 12 13 14 15 11 C 0.000000 12 H 1.081001 0.000000 13 H 1.081849 1.804052 0.000000 14 C 1.327629 2.125871 2.124278 0.000000 15 H 2.124277 3.099705 2.517388 1.081849 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804053 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816116 2.4345011 1.7611490 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7249770980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726230258670E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489987 -0.000005430 0.000069110 2 1 0.000035292 -0.000000656 0.000001271 3 1 0.000044529 -0.000000742 0.000008726 4 6 0.000550470 -0.000001350 0.000097176 5 1 0.000052533 0.000000091 0.000013313 6 6 0.000550815 0.000002093 0.000097466 7 1 0.000052646 -0.000000017 0.000013414 8 6 0.000489696 0.000006164 0.000069040 9 1 0.000035183 0.000000705 0.000001178 10 1 0.000044548 0.000000816 0.000008760 11 6 -0.001001182 -0.000027324 -0.000163037 12 1 -0.000120368 0.000015950 -0.000071059 13 1 -0.000051247 0.000016621 0.000044244 14 6 -0.001001320 0.000025901 -0.000162816 15 1 -0.000051233 -0.000016723 0.000044262 16 1 -0.000120350 -0.000016099 -0.000071049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001320 RMS 0.000259655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020481232 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.31510 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766610 1.506279 0.661169 2 1 0 0.214943 1.117966 1.505916 3 1 0 0.787734 2.585456 0.625878 4 6 0 1.361192 0.734978 -0.252853 5 1 0 1.903595 1.185923 -1.089535 6 6 0 1.362289 -0.733223 -0.252579 7 1 0 1.905644 -1.183669 -1.088912 8 6 0 0.768539 -1.505071 0.661523 9 1 0 0.215996 -1.117266 1.505932 10 1 0 0.791277 -2.584228 0.626636 11 6 0 -2.032289 -0.665217 -0.425275 12 1 0 -2.459754 -1.264135 0.366711 13 1 0 -1.595735 -1.259281 -1.217133 14 6 0 -2.033483 0.662378 -0.424555 15 1 0 -1.598001 1.258084 -1.215770 16 1 0 -2.462025 1.259667 0.368079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804462 0.000000 4 C 1.335616 2.133972 2.127273 0.000000 5 H 2.111949 3.097181 2.479210 1.094344 0.000000 6 C 2.491012 2.799216 3.480723 1.468202 2.162551 7 H 3.405291 3.858643 4.289117 2.162551 2.369593 8 C 3.011351 2.810657 4.090727 2.491012 3.405290 9 H 2.810656 2.235232 3.848574 2.799215 3.858641 10 H 4.090727 3.848575 5.169685 3.480723 4.289117 11 C 3.705347 3.458220 4.429935 3.675050 4.399903 12 H 4.262784 3.758483 5.043084 4.356597 5.211741 13 H 4.093533 4.042876 4.884630 3.694634 4.270902 14 C 3.119533 2.998282 3.572241 3.399790 4.027019 15 H 3.029173 3.273220 3.293223 3.155578 3.504614 16 H 3.251278 2.912200 3.519249 3.908688 4.603120 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.133971 3.097181 1.081075 0.000000 10 H 2.127273 2.479210 1.079960 1.804463 0.000000 11 C 3.399648 4.026975 3.119475 2.998115 3.572345 12 H 3.908119 4.602392 3.250668 2.911878 3.518438 13 H 3.155472 3.504542 3.029778 3.273778 3.294358 14 C 3.675397 4.400680 3.705230 3.457466 4.429980 15 H 3.695451 4.272445 4.093870 4.042343 4.885332 16 H 4.356857 5.212413 4.262210 3.757169 5.042455 11 12 13 14 15 11 C 0.000000 12 H 1.081051 0.000000 13 H 1.081911 1.804194 0.000000 14 C 1.327596 2.125856 2.124283 0.000000 15 H 2.124283 3.099751 2.517367 1.081911 0.000000 16 H 2.125855 2.523803 3.099750 1.081050 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842546 2.3928171 1.7388837 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4676184667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724859569105E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392225 -0.000004403 0.000030085 2 1 0.000025397 0.000000012 -0.000004783 3 1 0.000035472 -0.000000572 0.000004800 4 6 0.000494985 -0.000000084 0.000090029 5 1 0.000049953 -0.000000261 0.000015266 6 6 0.000495411 0.000000732 0.000090388 7 1 0.000050075 0.000000342 0.000015405 8 6 0.000391913 0.000005005 0.000029965 9 1 0.000025283 0.000000014 -0.000004917 10 1 0.000035495 0.000000634 0.000004838 11 6 -0.000852040 -0.000040115 -0.000116446 12 1 -0.000100839 0.000024925 -0.000086822 13 1 -0.000045191 0.000025374 0.000067624 14 6 -0.000852178 0.000038908 -0.000116238 15 1 -0.000045159 -0.000025496 0.000067628 16 1 -0.000100803 -0.000025016 -0.000086822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852178 RMS 0.000221685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036654881 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 7.57628 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775572 1.506175 0.661517 2 1 0 0.220413 1.117812 1.503966 3 1 0 0.797374 2.585365 0.626807 4 6 0 1.373089 0.734991 -0.250641 5 1 0 1.918668 1.185962 -1.085253 6 6 0 1.374198 -0.733220 -0.250358 7 1 0 1.920767 -1.183689 -1.084593 8 6 0 0.777492 -1.504953 0.661867 9 1 0 0.221420 -1.117103 1.503951 10 1 0 0.800927 -2.584123 0.627575 11 6 0 -2.052317 -0.665217 -0.427715 12 1 0 -2.496609 -1.264138 0.355049 13 1 0 -1.598971 -1.259252 -1.210229 14 6 0 -2.053513 0.662350 -0.426991 15 1 0 -1.601240 1.258053 -1.208858 16 1 0 -2.498884 1.259615 0.356424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081086 0.000000 3 H 1.079969 1.804440 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097220 2.479270 1.094353 0.000000 6 C 2.490935 2.799141 3.480682 1.468211 2.162581 7 H 3.405251 3.858594 4.289134 2.162581 2.369652 8 C 3.011129 2.810404 4.090517 2.490935 3.405251 9 H 2.810403 2.234916 3.848295 2.799141 3.858593 10 H 4.090517 3.848296 5.169489 3.480682 4.289134 11 C 3.728046 3.475038 4.449611 3.704774 4.430344 12 H 4.298340 3.791557 5.073741 4.397493 5.250918 13 H 4.097496 4.040723 4.888584 3.705530 4.285846 14 C 3.146523 3.017744 3.596670 3.431906 4.060258 15 H 3.034649 3.270703 3.299207 3.168344 3.522815 16 H 3.297868 2.954917 3.563150 3.954230 4.647432 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.133978 3.097220 1.081087 0.000000 10 H 2.127263 2.479269 1.079969 1.804441 0.000000 11 C 3.431776 4.060258 3.146454 3.017518 3.596782 12 H 3.953674 4.646746 3.297252 2.954535 3.562355 13 H 3.168248 3.522789 3.035241 3.271208 3.300351 14 C 3.705134 4.431162 3.727923 3.474235 4.449665 15 H 3.706362 4.287432 4.097827 4.040147 4.889295 16 H 4.397765 5.251626 4.297764 3.790206 5.073125 11 12 13 14 15 11 C 0.000000 12 H 1.081121 0.000000 13 H 1.082002 1.804404 0.000000 14 C 1.327567 2.125859 2.124294 0.000000 15 H 2.124293 3.099829 2.517307 1.082002 0.000000 16 H 2.125858 2.523754 3.099828 1.081120 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881013 2.3530044 1.7171671 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2218278576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723673043754E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312547 -0.000005538 -0.000002986 2 1 0.000017857 0.000000667 -0.000010781 3 1 0.000028139 -0.000000584 0.000001731 4 6 0.000446203 0.000002321 0.000084474 5 1 0.000046921 -0.000000768 0.000017751 6 6 0.000446718 -0.000001773 0.000084920 7 1 0.000047050 0.000000862 0.000017949 8 6 0.000312198 0.000006049 -0.000003172 9 1 0.000017744 -0.000000667 -0.000010975 10 1 0.000028169 0.000000639 0.000001777 11 6 -0.000727255 -0.000059790 -0.000077541 12 1 -0.000077926 0.000038618 -0.000112367 13 1 -0.000046574 0.000038724 0.000099475 14 6 -0.000727412 0.000058763 -0.000077335 15 1 -0.000046515 -0.000038888 0.000099462 16 1 -0.000077865 -0.000038634 -0.000112382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727412 RMS 0.000191503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064386226 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 7.83743 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783644 1.506095 0.661099 2 1 0 0.223969 1.117702 1.500566 3 1 0 0.806081 2.585299 0.626922 4 6 0 1.385362 0.735003 -0.248335 5 1 0 1.935207 1.185993 -1.080147 6 6 0 1.386488 -0.733215 -0.248038 7 1 0 1.937374 -1.183696 -1.079437 8 6 0 0.785554 -1.504862 0.661443 9 1 0 0.224913 -1.116987 1.500507 10 1 0 0.809649 -2.584044 0.627705 11 6 0 -2.071805 -0.665218 -0.429476 12 1 0 -2.536499 -1.264152 0.341476 13 1 0 -1.598136 -1.259199 -1.200078 14 6 0 -2.073001 0.662324 -0.428748 15 1 0 -1.600406 1.258002 -1.198699 16 1 0 -2.538776 1.259572 0.342858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081106 0.000000 3 H 1.079978 1.804424 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111989 3.097270 2.479328 1.094364 0.000000 6 C 2.490875 2.799100 3.480655 1.468218 2.162604 7 H 3.405222 3.858576 4.289150 2.162604 2.369690 8 C 3.010957 2.810222 4.090358 2.490875 3.405222 9 H 2.810222 2.234690 3.848094 2.799100 3.858575 10 H 4.090358 3.848095 5.169344 3.480655 4.289150 11 C 3.749339 3.489190 4.468117 3.734358 4.461670 12 H 4.335871 3.825821 5.106133 4.441339 5.293427 13 H 4.096793 4.032767 4.888595 3.712670 4.298588 14 C 3.171773 3.034089 3.619584 3.463828 4.094421 15 H 3.033826 3.260992 3.299363 3.176717 3.538333 16 H 3.346719 2.998862 3.609199 4.002941 4.695411 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111990 0.000000 9 H 2.133998 3.097271 1.081107 0.000000 10 H 2.127260 2.479328 1.079978 1.804426 0.000000 11 C 3.463716 4.094482 3.171688 3.033783 3.619709 12 H 4.002405 4.694785 3.346096 2.998400 3.608427 13 H 3.176636 3.538373 3.034401 3.261424 3.300519 14 C 3.734736 4.462544 3.749207 3.488321 4.468184 15 H 3.713521 4.300233 4.097115 4.032131 4.889318 16 H 4.441627 5.294185 4.335292 3.824416 5.105533 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804699 0.000000 14 C 1.327543 2.125884 2.124312 0.000000 15 H 2.124311 3.099947 2.517203 1.082129 0.000000 16 H 2.125883 2.523725 3.099946 1.081216 1.804700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933174 2.3153950 1.6961984 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9908003759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722630012889E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248761 -0.000008623 -0.000031488 2 1 0.000012515 0.000001369 -0.000016883 3 1 0.000022256 -0.000000747 -0.000000685 4 6 0.000403858 0.000005880 0.000080839 5 1 0.000043468 -0.000001455 0.000020898 6 6 0.000404481 -0.000005451 0.000081413 7 1 0.000043594 0.000001572 0.000021187 8 6 0.000248358 0.000009089 -0.000031768 9 1 0.000012412 -0.000001401 -0.000017174 10 1 0.000022294 0.000000800 -0.000000625 11 6 -0.000624319 -0.000088422 -0.000045173 12 1 -0.000048761 0.000058434 -0.000149745 13 1 -0.000057920 0.000058057 0.000141991 14 6 -0.000624509 0.000087542 -0.000044960 15 1 -0.000057825 -0.000058296 0.000141956 16 1 -0.000048665 -0.000058348 -0.000149783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624509 RMS 0.000169666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106054309 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.09853 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790731 1.506034 0.659897 2 1 0 0.225546 1.117623 1.495693 3 1 0 0.813774 2.585251 0.626227 4 6 0 1.397857 0.735014 -0.245969 5 1 0 1.953015 1.186016 -1.074255 6 6 0 1.399006 -0.733209 -0.245654 7 1 0 1.955276 -1.183695 -1.073476 8 6 0 0.792626 -1.504790 0.660232 9 1 0 0.226402 -1.116906 1.495571 10 1 0 0.817362 -2.583984 0.627027 11 6 0 -2.090514 -0.665221 -0.430508 12 1 0 -2.579353 -1.264177 0.325523 13 1 0 -1.592805 -1.259120 -1.186111 14 6 0 -2.091711 0.662300 -0.429777 15 1 0 -1.595077 1.257928 -1.184725 16 1 0 -2.581631 1.259539 0.326913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081134 0.000000 3 H 1.079988 1.804415 0.000000 4 C 1.335539 2.134031 2.127264 0.000000 5 H 2.112013 3.097331 2.479388 1.094377 0.000000 6 C 2.490829 2.799086 3.480639 1.468224 2.162621 7 H 3.405201 3.858583 4.289169 2.162622 2.369713 8 C 3.010825 2.810094 4.090237 2.490829 3.405201 9 H 2.810094 2.234529 3.847951 2.799085 3.858581 10 H 4.090237 3.847951 5.169236 3.480639 4.289169 11 C 3.768940 3.500417 4.485214 3.763435 4.493508 12 H 4.375310 3.861312 5.140216 4.487935 5.339025 13 H 4.090851 4.018380 4.884196 3.715440 4.308601 14 C 3.194957 3.047037 3.640704 3.495162 4.129097 15 H 3.025932 3.243300 3.293007 3.179992 3.550540 16 H 3.397715 3.044081 3.657304 4.054583 4.746756 6 7 8 9 10 6 C 0.000000 7 H 1.094378 0.000000 8 C 1.335540 2.112014 0.000000 9 H 2.134031 3.097333 1.081136 0.000000 10 H 2.127264 2.479389 1.079988 1.804417 0.000000 11 C 3.495075 4.129242 3.194853 3.046621 3.640848 12 H 4.054074 4.746213 3.397082 3.043511 3.656565 13 H 3.179933 3.550669 3.026486 3.243633 3.294182 14 C 3.763836 4.494458 3.768793 3.499455 4.485299 15 H 3.716318 4.310325 4.091162 4.017662 4.884936 16 H 4.488246 5.339851 4.374726 3.859831 5.139639 11 12 13 14 15 11 C 0.000000 12 H 1.081339 0.000000 13 H 1.082296 1.805087 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124336 3.100107 2.517049 1.082296 0.000000 16 H 2.125931 2.523717 3.100106 1.081339 1.805088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000212 2.2803272 1.6761923 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7778309450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721693416536E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198926 -0.000013167 -0.000056165 2 1 0.000009107 0.000002124 -0.000022989 3 1 0.000017615 -0.000001017 -0.000002592 4 6 0.000367645 0.000010371 0.000079083 5 1 0.000039708 -0.000002286 0.000024584 6 6 0.000368399 -0.000010084 0.000079835 7 1 0.000039824 0.000002439 0.000025013 8 6 0.000198455 0.000013637 -0.000056572 9 1 0.000009024 -0.000002194 -0.000023421 10 1 0.000017662 0.000001072 -0.000002514 11 6 -0.000540938 -0.000126689 -0.000018496 12 1 -0.000010896 0.000084822 -0.000198763 13 1 -0.000081371 0.000083825 0.000195076 14 6 -0.000541178 0.000125924 -0.000018265 15 1 -0.000081227 -0.000084172 0.000195012 16 1 -0.000010754 -0.000084605 -0.000198828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541178 RMS 0.000157506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169502408 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 8.35962 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796800 1.505988 0.657949 2 1 0 0.225242 1.117568 1.489441 3 1 0 0.820425 2.585218 0.624767 4 6 0 1.410387 0.735026 -0.243581 5 1 0 1.971768 1.186035 -1.067678 6 6 0 1.411570 -0.733203 -0.243241 7 1 0 1.974159 -1.183688 -1.066802 8 6 0 0.798674 -1.504736 0.658271 9 1 0 0.225978 -1.116851 1.489232 10 1 0 0.824043 -2.583942 0.625592 11 6 0 -2.108241 -0.665225 -0.430816 12 1 0 -2.624713 -1.264213 0.306799 13 1 0 -1.583014 -1.259013 -1.167942 14 6 0 -2.109439 0.662279 -0.430081 15 1 0 -1.585287 1.257829 -1.166550 16 1 0 -2.626992 1.259516 0.308196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081169 0.000000 3 H 1.079999 1.804411 0.000000 4 C 1.335525 2.134074 2.127274 0.000000 5 H 2.112039 3.097402 2.479450 1.094392 0.000000 6 C 2.490795 2.799091 3.480633 1.468229 2.162635 7 H 3.405186 3.858609 4.289191 2.162636 2.369724 8 C 3.010724 2.810008 4.090148 2.490795 3.405186 9 H 2.810009 2.234419 3.847854 2.799091 3.858607 10 H 4.090148 3.847853 5.169161 3.480633 4.289191 11 C 3.786666 3.508687 4.500746 3.791636 4.525399 12 H 4.416341 3.897918 5.175731 4.536728 5.387071 13 H 4.079537 3.997451 4.875288 3.713635 4.315645 14 C 3.215879 3.056566 3.659850 3.525514 4.163785 15 H 3.010767 3.217449 3.279974 3.177933 3.559153 16 H 3.450424 3.090425 3.707072 4.108524 4.800731 6 7 8 9 10 6 C 0.000000 7 H 1.094393 0.000000 8 C 1.335525 2.112040 0.000000 9 H 2.134075 3.097404 1.081171 0.000000 10 H 2.127274 2.479451 1.079999 1.804414 0.000000 11 C 3.525461 4.164046 3.215750 3.055999 3.660022 12 H 4.108052 4.800301 3.449777 3.089709 3.706377 13 H 3.177905 3.559408 3.011291 3.217644 3.281177 14 C 3.792068 4.526454 3.786501 3.507597 4.500857 15 H 3.714547 4.317477 4.079829 3.996619 4.876048 16 H 4.537068 5.387991 4.415747 3.896331 5.175185 11 12 13 14 15 11 C 0.000000 12 H 1.081483 0.000000 13 H 1.082498 1.805554 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.124364 3.100300 2.516843 1.082498 0.000000 16 H 2.125998 2.523730 3.100299 1.081483 1.805554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082362 2.2480305 1.6573214 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5854026844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720830777338E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161191 -0.000018326 -0.000077000 2 1 0.000007230 0.000002862 -0.000028643 3 1 0.000014028 -0.000001325 -0.000004095 4 6 0.000337201 0.000015187 0.000078683 5 1 0.000035883 -0.000003154 0.000028369 6 6 0.000338124 -0.000015089 0.000079689 7 1 0.000035964 0.000003364 0.000028994 8 6 0.000160630 0.000018866 -0.000077581 9 1 0.000007196 -0.000002986 -0.000029276 10 1 0.000014079 0.000001388 -0.000003993 11 6 -0.000474879 -0.000172262 0.000003034 12 1 0.000036117 0.000116201 -0.000255024 13 1 -0.000117045 0.000114460 0.000254383 14 6 -0.000475183 0.000171587 0.000003293 15 1 -0.000116847 -0.000114946 0.000254287 16 1 0.000036312 -0.000115826 -0.000255121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475183 RMS 0.000155797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248193566 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.62071 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801920 1.505954 0.655357 2 1 0 0.223348 1.117534 1.482034 3 1 0 0.826103 2.585198 0.622647 4 6 0 1.422778 0.735037 -0.241202 5 1 0 1.991071 1.186050 -1.060567 6 6 0 1.424006 -0.733196 -0.240829 7 1 0 1.993635 -1.183675 -1.059561 8 6 0 0.803768 -1.504695 0.655660 9 1 0 0.223924 -1.116820 1.481706 10 1 0 0.829760 -2.583913 0.623504 11 6 0 -2.124896 -0.665228 -0.430472 12 1 0 -2.671772 -1.264257 0.285083 13 1 0 -1.569382 -1.258879 -1.145497 14 6 0 -2.126094 0.662259 -0.429734 15 1 0 -1.571654 1.257705 -1.144100 16 1 0 -2.674050 1.259503 0.286485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081209 0.000000 3 H 1.080010 1.804411 0.000000 4 C 1.335513 2.134123 2.127288 0.000000 5 H 2.112064 3.097477 2.479511 1.094408 0.000000 6 C 2.490770 2.799114 3.480635 1.468234 2.162647 7 H 3.405177 3.858651 4.289214 2.162648 2.369727 8 C 3.010649 2.809958 4.090087 2.490770 3.405177 9 H 2.809960 2.234354 3.847796 2.799114 3.858649 10 H 4.090086 3.847794 5.169112 3.480635 4.289215 11 C 3.802540 3.514280 4.514723 3.818711 4.556911 12 H 4.458443 3.935396 5.212234 4.586883 5.436625 13 H 4.063305 3.970534 4.862264 3.707623 4.319921 14 C 3.234580 3.063006 3.677046 3.554621 4.198018 15 H 2.988901 3.184063 3.260809 3.170967 3.564425 16 H 3.504166 3.137580 3.757865 4.163835 4.856265 6 7 8 9 10 6 C 0.000000 7 H 1.094409 0.000000 8 C 1.335514 2.112066 0.000000 9 H 2.134125 3.097480 1.081211 0.000000 10 H 2.127287 2.479512 1.080010 1.804414 0.000000 11 C 3.554615 4.198433 3.234418 3.062240 3.677255 12 H 4.163413 4.855985 3.503501 3.136671 3.757226 13 H 3.170983 3.564847 2.989387 3.184073 3.262049 14 C 3.819187 4.558105 3.802349 3.513019 4.514866 15 H 3.708579 4.321894 4.063572 3.969549 4.863048 16 H 4.587262 5.437669 4.457835 3.933664 5.211728 11 12 13 14 15 11 C 0.000000 12 H 1.081631 0.000000 13 H 1.082718 1.806060 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.124385 3.100502 2.516585 1.082718 0.000000 16 H 2.126073 2.523761 3.100502 1.081631 1.806061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178603 2.2184963 1.6396462 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4141181138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720016035073E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133758 -0.000023060 -0.000093377 2 1 0.000006383 0.000003471 -0.000033186 3 1 0.000011360 -0.000001595 -0.000005240 4 6 0.000312011 0.000019527 0.000078787 5 1 0.000032306 -0.000003912 0.000031612 6 6 0.000313126 -0.000019652 0.000080116 7 1 0.000032341 0.000004195 0.000032486 8 6 0.000133086 0.000023719 -0.000094181 9 1 0.000006411 -0.000003658 -0.000034072 10 1 0.000011418 0.000001670 -0.000005106 11 6 -0.000423891 -0.000219540 0.000019690 12 1 0.000089573 0.000148771 -0.000310047 13 1 -0.000161849 0.000146182 0.000311417 14 6 -0.000424260 0.000218931 0.000019983 15 1 -0.000161594 -0.000146823 0.000311291 16 1 0.000089822 -0.000148228 -0.000310175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424260 RMS 0.000162544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333000673 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.88185 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806269 1.505932 0.652272 2 1 0 0.220303 1.117520 1.473784 3 1 0 0.830979 2.585190 0.620010 4 6 0 1.434922 0.735048 -0.238854 5 1 0 2.010551 1.186063 -1.053101 6 6 0 1.436207 -0.733190 -0.238436 7 1 0 2.013341 -1.183659 -1.051922 8 6 0 0.808082 -1.504666 0.652549 9 1 0 0.220672 -1.116811 1.473297 10 1 0 0.834686 -2.583898 0.620907 11 6 0 -2.140553 -0.665232 -0.429607 12 1 0 -2.719550 -1.264307 0.260380 13 1 0 -1.553041 -1.258722 -1.119062 14 6 0 -2.141750 0.662240 -0.428866 15 1 0 -1.555311 1.257557 -1.117658 16 1 0 -2.721827 1.259498 0.261789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081250 0.000000 3 H 1.080023 1.804414 0.000000 4 C 1.335503 2.134177 2.127303 0.000000 5 H 2.112086 3.097553 2.479566 1.094423 0.000000 6 C 2.490753 2.799152 3.480643 1.468240 2.162656 7 H 3.405172 3.858705 4.289237 2.162657 2.369724 8 C 3.010598 2.809942 4.090050 2.490753 3.405172 9 H 2.809944 2.234332 3.847777 2.799152 3.858702 10 H 4.090048 3.847774 5.169089 3.480643 4.289238 11 C 3.816828 3.517776 4.527355 3.844632 4.587777 12 H 4.501023 3.973435 5.249211 4.637488 5.486657 13 H 4.043176 3.938797 4.845985 3.698352 4.322095 14 C 3.251383 3.067027 3.692559 3.582456 4.231509 15 H 2.961656 3.144517 3.236739 3.160191 3.567163 16 H 3.558183 3.185156 3.808964 4.219508 4.912202 6 7 8 9 10 6 C 0.000000 7 H 1.094424 0.000000 8 C 1.335504 2.112089 0.000000 9 H 2.134180 3.097558 1.081254 0.000000 10 H 2.127303 2.479568 1.080023 1.804418 0.000000 11 C 3.582510 4.232124 3.251178 3.065999 3.692818 12 H 4.219149 4.912117 3.557493 3.183995 3.808398 13 H 3.160267 3.567803 2.962093 3.144284 3.238028 14 C 3.845162 4.589153 3.816603 3.516289 4.527539 15 H 3.699363 4.324250 4.043407 3.937612 4.846801 16 H 4.637917 5.487865 4.500395 3.971511 5.248756 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082934 1.806553 0.000000 14 C 1.327473 2.126147 2.124392 0.000000 15 H 2.124392 3.100684 2.516280 1.082935 0.000000 16 H 2.126146 2.523807 3.100684 1.081763 1.806554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286753 2.1914118 1.6230716 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2620621982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719231521351E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115069 -0.000026514 -0.000104478 2 1 0.000006157 0.000003858 -0.000036042 3 1 0.000009491 -0.000001770 -0.000006040 4 6 0.000291240 0.000022704 0.000078572 5 1 0.000029192 -0.000004432 0.000033746 6 6 0.000292589 -0.000023093 0.000080309 7 1 0.000029170 0.000004804 0.000034929 8 6 0.000114264 0.000027347 -0.000105558 9 1 0.000006261 -0.000004118 -0.000037236 10 1 0.000009557 0.000001862 -0.000005866 11 6 -0.000385743 -0.000261468 0.000031508 12 1 0.000144091 0.000177756 -0.000354206 13 1 -0.000209935 0.000174215 0.000356511 14 6 -0.000386159 0.000260908 0.000031844 15 1 -0.000209632 -0.000175008 0.000356366 16 1 0.000144388 -0.000177052 -0.000354359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386159 RMS 0.000172971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420003594 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806219 1.505929 0.652324 2 1 0 0.220582 1.117518 1.474024 3 1 0 0.830902 2.585189 0.620051 4 6 0 1.434557 0.735049 -0.238978 5 1 0 2.009882 1.186065 -1.053391 6 6 0 1.435840 -0.733191 -0.238561 7 1 0 2.012665 -1.183662 -1.052215 8 6 0 0.808032 -1.504664 0.652602 9 1 0 0.220957 -1.116809 1.473539 10 1 0 0.834608 -2.583897 0.620948 11 6 0 -2.140163 -0.665233 -0.429544 12 1 0 -2.720122 -1.264298 0.258433 13 1 0 -1.551691 -1.258700 -1.117000 14 6 0 -2.141360 0.662241 -0.428803 15 1 0 -1.553961 1.257536 -1.115597 16 1 0 -2.722399 1.259490 0.259842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081214 0.000000 3 H 1.080024 1.804388 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097437 2.479506 1.094387 0.000000 6 C 2.490735 2.799094 3.480634 1.468241 2.162641 7 H 3.405123 3.858610 4.289204 2.162640 2.369728 8 C 3.010594 2.809924 4.090046 2.490735 3.405125 9 H 2.809925 2.234327 3.847760 2.799092 3.858608 10 H 4.090045 3.847757 5.169086 3.480634 4.289206 11 C 3.816483 3.517796 4.527042 3.843921 4.586868 12 H 4.501598 3.974727 5.249675 4.637474 5.486173 13 H 4.041463 3.937102 4.844541 3.696436 4.320385 14 C 3.250979 3.067050 3.692176 3.581693 4.230522 15 H 2.959340 3.142411 3.234611 3.157958 3.565103 16 H 3.558921 3.186774 3.809616 4.219496 4.911665 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134102 3.097438 1.081216 0.000000 10 H 2.127286 2.479506 1.080024 1.804390 0.000000 11 C 3.581744 4.231130 3.250775 3.066029 3.692433 12 H 4.219135 4.911575 3.558233 3.185622 3.809050 13 H 3.158031 3.565734 2.959778 3.142183 3.235897 14 C 3.844449 4.588238 3.816259 3.516315 4.527226 15 H 3.697445 4.322532 4.041694 3.935921 4.845354 16 H 4.637902 5.487377 4.500972 3.972808 5.249220 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082174 1.804738 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.123992 3.099602 2.516238 1.082174 0.000000 16 H 2.125749 2.523789 3.099602 1.080992 1.804739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288814 2.1921881 1.6234669 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2733639186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216683835E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104450 -0.000000460 -0.000083337 2 1 -0.000007075 0.000000015 -0.000018265 3 1 0.000009840 -0.000000006 -0.000006083 4 6 0.000305694 0.000000347 0.000058909 5 1 0.000041473 0.000000011 0.000016163 6 6 0.000307341 0.000000094 0.000060194 7 1 0.000042014 0.000000051 0.000016588 8 6 0.000103447 0.000000607 -0.000084089 9 1 -0.000007574 -0.000000026 -0.000018653 10 1 0.000009962 0.000000020 -0.000005984 11 6 -0.000389147 -0.000000597 0.000027652 12 1 -0.000103254 0.000000302 -0.000059053 13 1 0.000037595 0.000000778 0.000063621 14 6 -0.000389122 0.000000040 0.000027740 15 1 0.000037602 -0.000000761 0.000063635 16 1 -0.000103247 -0.000000414 -0.000059038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389147 RMS 0.000109859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007626223 Magnitude of analytic gradient = 0.0007611268 Magnitude of difference = 0.0000048412 Angle between gradients (degrees)= 0.3463 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692798477 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 9.14304 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810123 1.505920 0.648868 2 1 0 0.216659 1.117529 1.465046 3 1 0 0.835315 2.585193 0.617017 4 6 0 1.446801 0.735060 -0.236549 5 1 0 2.029918 1.186073 -1.045470 6 6 0 1.448160 -0.733185 -0.236073 7 1 0 2.032999 -1.183641 -1.044065 8 6 0 0.811890 -1.504649 0.649111 9 1 0 0.216760 -1.116826 1.464351 10 1 0 0.839088 -2.583894 0.617968 11 6 0 -2.155469 -0.665236 -0.428383 12 1 0 -2.767064 -1.264363 0.232961 13 1 0 -1.535495 -1.258550 -1.089239 14 6 0 -2.156665 0.662222 -0.427638 15 1 0 -1.537761 1.257393 -1.087827 16 1 0 -2.769336 1.259503 0.234379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081292 0.000000 3 H 1.080037 1.804418 0.000000 4 C 1.335494 2.134234 2.127318 0.000000 5 H 2.112104 3.097628 2.479612 1.094437 0.000000 6 C 2.490743 2.799204 3.480657 1.468246 2.162665 7 H 3.405170 3.858771 4.289260 2.162666 2.369717 8 C 3.010569 2.809958 4.090035 2.490743 3.405171 9 H 2.809962 2.234355 3.847796 2.799204 3.858768 10 H 4.090033 3.847791 5.169089 3.480657 4.289261 11 C 3.830028 3.519988 4.539046 3.869623 4.617966 12 H 4.543534 4.011738 5.286181 4.687727 5.536250 13 H 4.020601 3.903865 4.827672 3.687228 4.323225 14 C 3.266882 3.069563 3.706894 3.609264 4.264225 15 H 2.930944 3.100760 3.209523 3.147240 3.568643 16 H 3.611793 3.232780 3.859712 4.274649 4.967520 6 7 8 9 10 6 C 0.000000 7 H 1.094440 0.000000 8 C 1.335495 2.112108 0.000000 9 H 2.134238 3.097635 1.081297 0.000000 10 H 2.127318 2.479615 1.080037 1.804424 0.000000 11 C 3.609396 4.265100 3.266623 3.068199 3.707219 12 H 4.274372 4.967687 3.611070 3.231299 3.859239 13 H 3.147395 3.569566 2.931321 3.100210 3.210878 14 C 3.870222 4.619575 3.829757 3.518207 4.539284 15 H 3.688307 4.325609 4.020783 3.902419 4.828524 16 H 4.688220 5.537671 4.542876 4.009556 5.285789 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806933 0.000000 14 C 1.327459 2.126196 2.124367 0.000000 15 H 2.124366 3.100794 2.515945 1.083107 0.000000 16 H 2.126195 2.523867 3.100793 1.081839 1.806934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403720 2.1661726 1.6073450 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1248615164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718468362775E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104028 -0.000028631 -0.000109910 2 1 0.000006464 0.000004025 -0.000037146 3 1 0.000008318 -0.000001860 -0.000006489 4 6 0.000273474 0.000024705 0.000077733 5 1 0.000026418 -0.000004709 0.000034667 6 6 0.000275106 -0.000025412 0.000079983 7 1 0.000026322 0.000005192 0.000036229 8 6 0.000103067 0.000029699 -0.000111321 9 1 0.000006666 -0.000004373 -0.000038713 10 1 0.000008394 0.000001976 -0.000006263 11 6 -0.000358220 -0.000285546 0.000038327 12 1 0.000186234 0.000194533 -0.000372552 13 1 -0.000247259 0.000190008 0.000374788 14 6 -0.000358617 0.000285022 0.000038701 15 1 -0.000246941 -0.000190925 0.000374663 16 1 0.000186546 -0.000193703 -0.000372700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374788 RMS 0.000179100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462073980 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810077 1.505917 0.648943 2 1 0 0.217017 1.117527 1.465364 3 1 0 0.835242 2.585192 0.617079 4 6 0 1.446362 0.735061 -0.236706 5 1 0 2.029104 1.186076 -1.045846 6 6 0 1.447718 -0.733186 -0.236233 7 1 0 2.032173 -1.183644 -1.044446 8 6 0 0.811847 -1.504646 0.649188 9 1 0 0.217129 -1.116824 1.464674 10 1 0 0.839012 -2.583893 0.618029 11 6 0 -2.155015 -0.665236 -0.428311 12 1 0 -2.767556 -1.264350 0.230788 13 1 0 -1.534103 -1.258527 -1.086943 14 6 0 -2.156211 0.662223 -0.427566 15 1 0 -1.536369 1.257370 -1.085532 16 1 0 -2.769829 1.259492 0.232205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081254 0.000000 3 H 1.080038 1.804391 0.000000 4 C 1.335460 2.134154 2.127299 0.000000 5 H 2.112021 3.097504 2.479547 1.094399 0.000000 6 C 2.490724 2.799142 3.480647 1.468248 2.162649 7 H 3.405117 3.858669 4.289223 2.162648 2.369722 8 C 3.010564 2.809940 4.090031 2.490724 3.405119 9 H 2.809942 2.234351 3.847778 2.799140 3.858667 10 H 4.090030 3.847774 5.169086 3.480647 4.289226 11 C 3.829642 3.520055 4.538696 3.868780 4.616877 12 H 4.544084 4.013128 5.286620 4.687569 5.535551 13 H 4.018786 3.902093 4.826144 3.685169 4.321367 14 C 3.266429 3.069641 3.706465 3.608360 4.263045 15 H 2.928479 3.098546 3.207262 3.144836 3.566406 16 H 3.612496 3.234515 3.860329 4.274479 4.966745 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112022 0.000000 9 H 2.134154 3.097505 1.081256 0.000000 10 H 2.127299 2.479547 1.080038 1.804395 0.000000 11 C 3.608490 4.263908 3.266172 3.068288 3.706787 12 H 4.274199 4.966904 3.611776 3.233046 3.859855 13 H 3.144988 3.567315 2.928857 3.098007 3.208613 14 C 3.869377 4.618477 3.829372 3.518284 4.538932 15 H 3.686244 4.323740 4.018968 3.900654 4.826992 16 H 4.688059 5.536964 4.543428 4.010957 5.286228 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082277 1.804953 0.000000 14 C 1.327460 2.125761 2.123930 0.000000 15 H 2.123930 3.099612 2.515899 1.082277 0.000000 16 H 2.125760 2.523844 3.099612 1.080997 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405541 2.1670535 1.6078043 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1374466226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450878229E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092040 -0.000000228 -0.000086409 2 1 -0.000007580 0.000000068 -0.000018377 3 1 0.000008658 0.000000015 -0.000006460 4 6 0.000289727 0.000000380 0.000056281 5 1 0.000039707 0.000000001 0.000015886 6 6 0.000291777 0.000000041 0.000057912 7 1 0.000040381 0.000000059 0.000016426 8 6 0.000090793 0.000000362 -0.000087361 9 1 -0.000008200 -0.000000080 -0.000018868 10 1 0.000008810 -0.000000002 -0.000006334 11 6 -0.000361970 -0.000000779 0.000033207 12 1 -0.000098785 0.000000451 -0.000063325 13 1 0.000037652 0.000000930 0.000068684 14 6 -0.000361903 0.000000252 0.000033337 15 1 0.000037667 -0.000000920 0.000068706 16 1 -0.000098773 -0.000000550 -0.000063304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361970 RMS 0.000103703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206860 Magnitude of analytic gradient = 0.0007184788 Magnitude of difference = 0.0000063820 Angle between gradients (degrees)= 0.4768 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765550437 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.40425 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813757 1.505917 0.645321 2 1 0 0.212921 1.117561 1.456156 3 1 0 0.839377 2.585207 0.613832 4 6 0 1.458449 0.735073 -0.234276 5 1 0 2.048981 1.186083 -1.037821 6 6 0 1.459903 -0.733181 -0.233725 7 1 0 2.052436 -1.183622 -1.036119 8 6 0 0.815467 -1.504641 0.645520 9 1 0 0.212678 -1.116863 1.455191 10 1 0 0.843234 -2.583901 0.614852 11 6 0 -2.169956 -0.665239 -0.426986 12 1 0 -2.813689 -1.264417 0.203172 13 1 0 -1.518005 -1.258371 -1.056766 14 6 0 -2.171148 0.662205 -0.426234 15 1 0 -1.520261 1.257219 -1.055339 16 1 0 -2.815953 1.259511 0.204604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081332 0.000000 3 H 1.080053 1.804423 0.000000 4 C 1.335484 2.134291 2.127330 0.000000 5 H 2.112117 3.097698 2.479646 1.094451 0.000000 6 C 2.490740 2.799269 3.480675 1.468254 2.162673 7 H 3.405170 3.858846 4.289280 2.162675 2.369708 8 C 3.010558 2.810006 4.090040 2.490740 3.405171 9 H 2.810011 2.234424 3.847851 2.799270 3.858844 10 H 4.090038 3.847844 5.169109 3.480675 4.289281 11 C 3.842696 3.521747 4.550252 3.894013 4.647574 12 H 4.585696 4.050204 5.322888 4.737138 5.584852 13 H 3.996937 3.867290 4.808455 3.675538 4.324246 14 C 3.281728 3.071567 3.720609 3.635399 4.296274 15 H 2.898575 3.054674 3.180814 3.133607 3.569994 16 H 3.664661 3.280336 3.909780 4.328760 5.021612 6 7 8 9 10 6 C 0.000000 7 H 1.094454 0.000000 8 C 1.335486 2.112122 0.000000 9 H 2.134296 3.097708 1.081338 0.000000 10 H 2.127330 2.479649 1.080053 1.804431 0.000000 11 C 3.635636 4.297483 3.281405 3.069772 3.721022 12 H 4.328588 5.022106 3.663898 3.278448 3.909425 13 H 3.133872 3.571283 2.898882 3.053721 3.182261 14 C 3.894700 4.649484 3.842362 3.519583 4.550556 15 H 3.676699 4.326920 3.997051 3.865502 4.809350 16 H 4.737710 5.586547 4.584992 4.047682 5.322571 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083267 1.807284 0.000000 14 C 1.327445 2.126237 2.124330 0.000000 15 H 2.124330 3.100880 2.515591 1.083267 0.000000 16 H 2.126236 2.523929 3.100879 1.081898 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526178 2.1421127 1.5921713 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9969883428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000335 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728744042E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099315 -0.000028718 -0.000108832 2 1 0.000006953 0.000003897 -0.000036036 3 1 0.000007753 -0.000001811 -0.000006558 4 6 0.000257901 0.000024913 0.000075460 5 1 0.000024170 -0.000004641 0.000033901 6 6 0.000259884 -0.000025976 0.000078330 7 1 0.000023997 0.000005249 0.000035905 8 6 0.000098176 0.000030067 -0.000110619 9 1 0.000007257 -0.000004341 -0.000038027 10 1 0.000007843 0.000001953 -0.000006270 11 6 -0.000339328 -0.000303380 0.000040088 12 1 0.000226471 0.000207224 -0.000379661 13 1 -0.000283918 0.000201527 0.000380813 14 6 -0.000339632 0.000302880 0.000040528 15 1 -0.000283615 -0.000202590 0.000380750 16 1 0.000226774 -0.000206252 -0.000379773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380813 RMS 0.000184052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511584425 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813715 1.505915 0.645419 2 1 0 0.213341 1.117560 1.456547 3 1 0 0.839305 2.585206 0.613912 4 6 0 1.457950 0.735073 -0.234461 5 1 0 2.048051 1.186085 -1.038270 6 6 0 1.459400 -0.733182 -0.233912 7 1 0 2.051489 -1.183625 -1.036577 8 6 0 0.815427 -1.504639 0.645620 9 1 0 0.213114 -1.116862 1.455590 10 1 0 0.843158 -2.583900 0.614931 11 6 0 -2.169449 -0.665240 -0.426911 12 1 0 -2.814102 -1.264403 0.200776 13 1 0 -1.516591 -1.258349 -1.054253 14 6 0 -2.170640 0.662206 -0.426158 15 1 0 -1.518848 1.257196 -1.052826 16 1 0 -2.816367 1.259499 0.202207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081294 0.000000 3 H 1.080054 1.804397 0.000000 4 C 1.335449 2.134211 2.127311 0.000000 5 H 2.112034 3.097575 2.479580 1.094413 0.000000 6 C 2.490720 2.799207 3.480664 1.468256 2.162657 7 H 3.405117 3.858745 4.289242 2.162656 2.369713 8 C 3.010554 2.809989 4.090037 2.490721 3.405120 9 H 2.809992 2.234422 3.847836 2.799206 3.858743 10 H 4.090035 3.847830 5.169108 3.480664 4.289246 11 C 3.842274 3.521857 4.549869 3.893063 4.646339 12 H 4.586222 4.051681 5.323303 4.736852 5.583965 13 H 3.995043 3.865453 4.806864 3.673376 4.322290 14 C 3.281234 3.071692 3.720141 3.634381 4.294937 15 H 2.895988 3.052364 3.178445 3.131079 3.567637 16 H 3.665331 3.282170 3.910363 4.328451 5.020631 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.134211 3.097576 1.081297 0.000000 10 H 2.127310 2.479580 1.080054 1.804402 0.000000 11 C 3.634613 4.296130 3.280914 3.069915 3.720550 12 H 4.328276 5.021110 3.664571 3.280300 3.910006 13 H 3.131339 3.568907 2.896297 3.051428 3.179886 14 C 3.893746 4.648234 3.841943 3.519708 4.550171 15 H 3.674532 4.324948 3.995158 3.863676 4.807754 16 H 4.737421 5.585648 4.585520 4.049174 5.322986 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082386 1.805178 0.000000 14 C 1.327446 2.125773 2.123868 0.000000 15 H 2.123867 3.099623 2.515546 1.082386 0.000000 16 H 2.125773 2.523904 3.099624 1.081002 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527718 2.1430732 1.5926808 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0105448158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717709190377E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087188 -0.000000029 -0.000084437 2 1 -0.000006950 0.000000120 -0.000017679 3 1 0.000008085 0.000000033 -0.000006444 4 6 0.000274768 0.000000411 0.000053820 5 1 0.000037520 -0.000000007 0.000015238 6 6 0.000277309 -0.000000014 0.000055885 7 1 0.000038353 0.000000064 0.000015920 8 6 0.000085653 0.000000170 -0.000085615 9 1 -0.000007713 -0.000000130 -0.000018297 10 1 0.000008274 -0.000000020 -0.000006283 11 6 -0.000343294 -0.000001004 0.000033544 12 1 -0.000092365 0.000000635 -0.000065787 13 1 0.000034315 0.000001077 0.000071033 14 6 -0.000343149 0.000000493 0.000033777 15 1 0.000034344 -0.000001077 0.000071073 16 1 -0.000092340 -0.000000720 -0.000065749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343294 RMS 0.000098762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871358 Magnitude of analytic gradient = 0.0006842404 Magnitude of difference = 0.0000079395 Angle between gradients (degrees)= 0.6177 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821936565 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.66544 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817490 1.505923 0.641808 2 1 0 0.209605 1.117614 1.447445 3 1 0 0.843466 2.585230 0.610614 4 6 0 1.469972 0.735086 -0.232015 5 1 0 2.067647 1.186092 -1.030282 6 6 0 1.471550 -0.733177 -0.231364 7 1 0 2.071587 -1.183604 -1.028189 8 6 0 0.819125 -1.504640 0.641952 9 1 0 0.208919 -1.116921 1.446126 10 1 0 0.847432 -2.583916 0.611728 11 6 0 -2.184431 -0.665243 -0.425617 12 1 0 -2.858837 -1.264468 0.171577 13 1 0 -1.502000 -1.258198 -1.022619 14 6 0 -2.185613 0.662187 -0.424851 15 1 0 -1.504236 1.257045 -1.021164 16 1 0 -2.861083 1.259518 0.173035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081368 0.000000 3 H 1.080070 1.804428 0.000000 4 C 1.335474 2.134348 2.127338 0.000000 5 H 2.112124 3.097763 2.479666 1.094464 0.000000 6 C 2.490741 2.799345 3.480695 1.468264 2.162682 7 H 3.405173 3.858931 4.289296 2.162684 2.369700 8 C 3.010563 2.810081 4.090062 2.490742 3.405174 9 H 2.810088 2.234536 3.847941 2.799347 3.858929 10 H 4.090059 3.847931 5.169147 3.480695 4.289299 11 C 3.855501 3.523967 4.561524 3.918299 4.676882 12 H 4.627262 4.088702 5.359102 4.785362 5.632047 13 H 3.973753 3.830834 4.789634 3.664813 4.326314 14 C 3.296707 3.074081 3.734381 3.661394 4.327961 15 H 2.866676 3.008442 3.152535 3.121076 3.572600 16 H 3.716499 3.327669 3.958872 4.381454 5.074026 6 7 8 9 10 6 C 0.000000 7 H 1.094468 0.000000 8 C 1.335475 2.112131 0.000000 9 H 2.134355 3.097776 1.081376 0.000000 10 H 2.127337 2.479669 1.080070 1.804437 0.000000 11 C 3.661768 4.329605 3.296306 3.071735 3.734914 12 H 4.381425 5.074944 3.715688 3.325262 3.958675 13 H 3.121496 3.574370 2.866906 3.006976 3.154117 14 C 3.919097 4.679179 3.855082 3.521301 4.561912 15 H 3.666071 4.329357 3.973772 3.828594 4.790581 16 H 4.786030 5.634095 4.626487 4.085724 5.358874 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083383 1.807526 0.000000 14 C 1.327431 2.126254 2.124272 0.000000 15 H 2.124272 3.100903 2.515244 1.083383 0.000000 16 H 2.126253 2.523988 3.100902 1.081912 1.807526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650430 2.1184385 1.5771787 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8718628971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018846638E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099763 -0.000027320 -0.000101704 2 1 0.000007687 0.000003551 -0.000033150 3 1 0.000007671 -0.000001683 -0.000006261 4 6 0.000242927 0.000023774 0.000071807 5 1 0.000022133 -0.000004314 0.000031737 6 6 0.000245346 -0.000025257 0.000075439 7 1 0.000021872 0.000005069 0.000034268 8 6 0.000098420 0.000029020 -0.000103920 9 1 0.000008109 -0.000004103 -0.000035638 10 1 0.000007780 0.000001854 -0.000005894 11 6 -0.000326511 -0.000305796 0.000036902 12 1 0.000252682 0.000209410 -0.000366368 13 1 -0.000307218 0.000202569 0.000365826 14 6 -0.000326581 0.000305310 0.000037439 15 1 -0.000306998 -0.000203802 0.000365897 16 1 0.000252918 -0.000208281 -0.000366381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366381 RMS 0.000182843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552912186 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817445 1.505921 0.641918 2 1 0 0.210055 1.117615 1.447882 3 1 0 0.843390 2.585230 0.610702 4 6 0 1.469437 0.735086 -0.232222 5 1 0 2.066651 1.186094 -1.030783 6 6 0 1.471009 -0.733178 -0.231573 7 1 0 2.070566 -1.183607 -1.028704 8 6 0 0.819084 -1.504639 0.642064 9 1 0 0.209393 -1.116921 1.446577 10 1 0 0.847351 -2.583916 0.611814 11 6 0 -2.183886 -0.665244 -0.425532 12 1 0 -2.859197 -1.264453 0.169010 13 1 0 -1.500572 -1.258179 -1.019929 14 6 0 -2.185069 0.662188 -0.424766 15 1 0 -1.502809 1.257024 -1.018473 16 1 0 -2.861444 1.259506 0.170468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081334 0.000000 3 H 1.080071 1.804405 0.000000 4 C 1.335440 2.134273 2.127319 0.000000 5 H 2.112045 3.097648 2.479601 1.094428 0.000000 6 C 2.490723 2.799288 3.480684 1.468265 2.162667 7 H 3.405122 3.858835 4.289259 2.162666 2.369705 8 C 3.010561 2.810067 4.090061 2.490723 3.405126 9 H 2.810072 2.234536 3.847929 2.799287 3.858834 10 H 4.090058 3.847920 5.169147 3.480685 4.289265 11 C 3.855048 3.524092 4.561114 3.917278 4.675558 12 H 4.627776 4.090241 5.359505 4.784999 5.631044 13 H 3.971799 3.828934 4.787996 3.662587 4.324311 14 C 3.296178 3.074222 3.733878 3.660301 4.326529 15 H 2.863988 3.006035 3.150078 3.118470 3.570185 16 H 3.717151 3.329568 3.959437 4.381062 5.072919 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.134273 3.097649 1.081337 0.000000 10 H 2.127318 2.479601 1.080071 1.804410 0.000000 11 C 3.660669 4.328150 3.295781 3.071903 3.734406 12 H 4.381028 5.073817 3.716345 3.327189 3.959237 13 H 3.118882 3.571928 2.864222 3.004594 3.151651 14 C 3.918070 4.677834 3.854633 3.521448 4.561497 15 H 3.663838 4.327331 3.971819 3.826711 4.788936 16 H 4.785664 5.633076 4.627006 4.087284 5.359276 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082496 1.805401 0.000000 14 C 1.327432 2.125785 2.123808 0.000000 15 H 2.123807 3.099637 2.515204 1.082496 0.000000 16 H 2.125785 2.523961 3.099638 1.081007 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651737 2.1194467 1.5777198 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8858903286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716999132412E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088413 0.000000123 -0.000077550 2 1 -0.000005335 0.000000161 -0.000016171 3 1 0.000007996 0.000000046 -0.000006043 4 6 0.000259493 0.000000425 0.000051116 5 1 0.000034818 -0.000000011 0.000014163 6 6 0.000262635 -0.000000057 0.000053722 7 1 0.000035846 0.000000064 0.000015020 8 6 0.000086544 0.000000043 -0.000078976 9 1 -0.000006272 -0.000000166 -0.000016941 10 1 0.000008232 -0.000000031 -0.000005836 11 6 -0.000330438 -0.000001254 0.000029118 12 1 -0.000084117 0.000000828 -0.000065691 13 1 0.000028177 0.000001192 0.000070031 14 6 -0.000330153 0.000000744 0.000029553 15 1 0.000028232 -0.000001206 0.000070107 16 1 -0.000084070 -0.000000900 -0.000065622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330438 RMS 0.000094340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006569358 Magnitude of analytic gradient = 0.0006536099 Magnitude of difference = 0.0000090682 Angle between gradients (degrees)= 0.7377 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855882147 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 9.92657 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821614 1.505934 0.638501 2 1 0 0.207202 1.117688 1.439242 3 1 0 0.847858 2.585259 0.607517 4 6 0 1.481455 0.735100 -0.229763 5 1 0 2.085800 1.186101 -1.023010 6 6 0 1.483196 -0.733174 -0.228977 7 1 0 2.090376 -1.183588 -1.020398 8 6 0 0.823153 -1.504644 0.638572 9 1 0 0.205939 -1.116994 1.437459 10 1 0 0.851970 -2.583936 0.608761 11 6 0 -2.199268 -0.665248 -0.424452 12 1 0 -2.902167 -1.264512 0.138838 13 1 0 -1.488575 -1.258043 -0.987820 14 6 0 -2.200432 0.662168 -0.423659 15 1 0 -1.490773 1.256882 -0.986309 16 1 0 -2.904379 1.259522 0.140348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081399 0.000000 3 H 1.080088 1.804431 0.000000 4 C 1.335462 2.134403 2.127340 0.000000 5 H 2.112127 3.097822 2.479670 1.094475 0.000000 6 C 2.490746 2.799430 3.480715 1.468275 2.162692 7 H 3.405177 3.859021 4.289308 2.162695 2.369695 8 C 3.010578 2.810176 4.090095 2.490747 3.405179 9 H 2.810185 2.234683 3.848057 2.799432 3.859020 10 H 4.090091 3.848044 5.169197 3.480714 4.289312 11 C 3.869061 3.527509 4.573372 3.942918 4.706122 12 H 4.668145 4.127239 5.394727 4.832231 5.677607 13 H 3.952399 3.796102 4.772314 3.656275 4.330270 14 C 3.312535 3.078084 3.748823 3.687711 4.359532 15 H 2.837105 2.964084 3.126350 3.111071 3.577462 16 H 3.767214 3.374786 4.006882 4.432555 5.124518 6 7 8 9 10 6 C 0.000000 7 H 1.094480 0.000000 8 C 1.335464 2.112135 0.000000 9 H 2.134412 3.097838 1.081409 0.000000 10 H 2.127339 2.479674 1.080088 1.804443 0.000000 11 C 3.688275 4.361751 3.312044 3.075029 3.749526 12 H 4.432721 5.125999 3.766352 3.371720 4.006900 13 H 3.111712 3.579873 2.837261 2.961967 3.128132 14 C 3.943856 4.708922 3.868524 3.524173 4.573865 15 H 3.657645 4.333784 3.952280 3.793253 4.773319 16 H 4.833018 5.680114 4.667262 4.123639 5.394603 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083455 1.807663 0.000000 14 C 1.327417 2.126248 2.124201 0.000000 15 H 2.124201 3.100873 2.514926 1.083456 0.000000 16 H 2.126246 2.524036 3.100871 1.081886 1.807663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772622 2.0944805 1.5620560 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7433105043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000001 0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716348596389E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103361 -0.000024491 -0.000089279 2 1 0.000008404 0.000003012 -0.000028730 3 1 0.000007908 -0.000001486 -0.000005642 4 6 0.000227554 0.000021310 0.000066434 5 1 0.000020301 -0.000003741 0.000028225 6 6 0.000230528 -0.000023280 0.000071005 7 1 0.000019949 0.000004669 0.000031385 8 6 0.000101776 0.000026615 -0.000091981 9 1 0.000008951 -0.000003684 -0.000031798 10 1 0.000008044 0.000001688 -0.000005176 11 6 -0.000316776 -0.000295088 0.000029574 12 1 0.000264274 0.000202559 -0.000337379 13 1 -0.000316127 0.000194781 0.000335002 14 6 -0.000316414 0.000294603 0.000030271 15 1 -0.000316084 -0.000196254 0.000335299 16 1 0.000264353 -0.000201212 -0.000337208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337379 RMS 0.000175881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579898602 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821561 1.505934 0.638608 2 1 0 0.207640 1.117691 1.439686 3 1 0 0.847775 2.585260 0.607600 4 6 0 1.480918 0.735100 -0.229978 5 1 0 2.084808 1.186103 -1.023528 6 6 0 1.482650 -0.733175 -0.229197 7 1 0 2.089351 -1.183591 -1.020934 8 6 0 0.823105 -1.504643 0.638682 9 1 0 0.206407 -1.116996 1.437921 10 1 0 0.851879 -2.583937 0.608840 11 6 0 -2.198713 -0.665248 -0.424355 12 1 0 -2.902486 -1.264496 0.136174 13 1 0 -1.487170 -1.258029 -0.985018 14 6 0 -2.199877 0.662169 -0.423563 15 1 0 -1.489369 1.256865 -0.983506 16 1 0 -2.904699 1.259510 0.137684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081369 0.000000 3 H 1.080090 1.804412 0.000000 4 C 1.335432 2.134337 2.127323 0.000000 5 H 2.112056 3.097720 2.479611 1.094444 0.000000 6 C 2.490729 2.799380 3.480705 1.468276 2.162679 7 H 3.405131 3.858936 4.289274 2.162678 2.369699 8 C 3.010578 2.810167 4.090096 2.490730 3.405136 9 H 2.810174 2.234687 3.848049 2.799379 3.858935 10 H 4.090092 3.848038 5.169199 3.480705 4.289282 11 C 3.868588 3.527613 4.572945 3.941883 4.704791 12 H 4.668645 4.128782 5.395120 4.831841 5.676570 13 H 3.950429 3.794155 4.770668 3.654066 4.328313 14 C 3.311983 3.078203 3.748301 3.686604 4.358095 15 H 2.834376 2.961599 3.123859 3.108480 3.575102 16 H 3.767846 3.376681 4.007430 4.432135 5.123377 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134338 3.097722 1.081374 0.000000 10 H 2.127322 2.479611 1.080089 1.804419 0.000000 11 C 3.687158 4.360284 3.311498 3.075183 3.748996 12 H 4.432293 5.124830 3.766991 3.373651 4.007443 13 H 3.109111 3.577476 2.834536 2.959515 3.125631 14 C 3.942813 4.707564 3.868057 3.524309 4.573431 15 H 3.655426 4.331796 3.950311 3.791329 4.771663 16 H 4.832622 5.679056 4.667770 4.125213 5.394994 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082600 1.805611 0.000000 14 C 1.327418 2.125794 2.123757 0.000000 15 H 2.123755 3.099652 2.514895 1.082600 0.000000 16 H 2.125794 2.524008 3.099653 1.081013 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773825 2.0954889 1.5626000 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7572302355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330396098E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093620 0.000000218 -0.000066579 2 1 -0.000003017 0.000000183 -0.000013970 3 1 0.000008225 0.000000053 -0.000005316 4 6 0.000242858 0.000000411 0.000047773 5 1 0.000031604 -0.000000011 0.000012665 6 6 0.000246749 -0.000000076 0.000051063 7 1 0.000032874 0.000000057 0.000013738 8 6 0.000091347 -0.000000005 -0.000068275 9 1 -0.000004169 -0.000000180 -0.000014925 10 1 0.000008521 -0.000000033 -0.000005045 11 6 -0.000320380 -0.000001441 0.000021048 12 1 -0.000074692 0.000000963 -0.000062847 13 1 0.000020420 0.000001222 0.000065716 14 6 -0.000319864 0.000000913 0.000021826 15 1 0.000020512 -0.000001253 0.000065851 16 1 -0.000074609 -0.000001022 -0.000062724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320380 RMS 0.000089957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006265098 Magnitude of analytic gradient = 0.0006232424 Magnitude of difference = 0.0000093172 Angle between gradients (degrees)= 0.8001 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872808062 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.18763 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826365 1.505949 0.635548 2 1 0 0.206121 1.117776 1.431849 3 1 0 0.852771 2.585292 0.604676 4 6 0 1.492949 0.735113 -0.227531 5 1 0 2.103313 1.186111 -1.016173 6 6 0 1.494908 -0.733172 -0.226560 7 1 0 2.108737 -1.183577 -1.012856 8 6 0 0.827778 -1.504647 0.635528 9 1 0 0.204088 -1.117074 1.429443 10 1 0 0.857080 -2.583955 0.606103 11 6 0 -2.214758 -0.665255 -0.423644 12 1 0 -2.943464 -1.264545 0.105690 13 1 0 -1.478517 -1.257917 -0.953394 14 6 0 -2.215889 0.662148 -0.422801 15 1 0 -1.480646 1.256737 -0.951781 16 1 0 -2.945612 1.259519 0.107295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081424 0.000000 3 H 1.080107 1.804432 0.000000 4 C 1.335449 2.134455 2.127336 0.000000 5 H 2.112125 3.097873 2.479660 1.094486 0.000000 6 C 2.490751 2.799517 3.480732 1.468287 2.162705 7 H 3.405182 3.859113 4.289316 2.162708 2.369696 8 C 3.010596 2.810282 4.090132 2.490752 3.405184 9 H 2.810293 2.234852 3.848187 2.799522 3.859113 10 H 4.090126 3.848170 5.169249 3.480731 4.289321 11 C 3.883870 3.533087 4.586200 3.968196 4.735439 12 H 4.708291 4.165817 5.429700 4.877646 5.721385 13 H 3.933977 3.764479 4.757388 3.650843 4.336671 14 C 3.329777 3.084388 3.764421 3.714691 4.391142 15 H 2.811409 2.923385 3.103619 3.104657 3.585232 16 H 3.816752 3.421689 4.053736 4.481957 5.172931 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335452 2.112135 0.000000 9 H 2.134466 3.097893 1.081436 0.000000 10 H 2.127334 2.479664 1.080107 1.804447 0.000000 11 C 3.715518 4.394137 3.329182 3.080404 3.765366 12 H 4.482398 5.175175 3.815841 3.417770 4.054058 13 H 3.105623 3.588517 2.811502 2.920430 3.105707 14 C 3.969312 4.738909 3.883165 3.528842 4.586825 15 H 3.652342 4.340799 3.933651 3.760789 4.758454 16 H 4.878575 5.724501 4.707241 4.161356 5.429694 11 12 13 14 15 11 C 0.000000 12 H 1.081830 0.000000 13 H 1.083483 1.807698 0.000000 14 C 1.327404 2.126221 2.124122 0.000000 15 H 2.124124 3.100798 2.514656 1.083485 0.000000 16 H 2.126217 2.524066 3.100793 1.081828 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889118 2.0697634 1.5465869 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6064002881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000001 0.000295 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726464472E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107679 -0.000020632 -0.000073389 2 1 0.000008912 0.000002356 -0.000023368 3 1 0.000008248 -0.000001249 -0.000004813 4 6 0.000210940 0.000017858 0.000059361 5 1 0.000018588 -0.000002999 0.000023725 6 6 0.000214651 -0.000020402 0.000065128 7 1 0.000018153 0.000004131 0.000027652 8 6 0.000105766 0.000023279 -0.000076668 9 1 0.000009581 -0.000003169 -0.000027143 10 1 0.000008423 0.000001491 -0.000004217 11 6 -0.000306736 -0.000273136 0.000019731 12 1 0.000260543 0.000187866 -0.000297381 13 1 -0.000309574 0.000179548 0.000293494 14 6 -0.000305677 0.000272629 0.000020686 15 1 -0.000309841 -0.000181380 0.000294123 16 1 0.000260344 -0.000186190 -0.000296922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309841 RMS 0.000163738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000780 at pt 120 Maximum DWI gradient std dev = 0.587753934 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826302 1.505950 0.635640 2 1 0 0.206510 1.117780 1.432263 3 1 0 0.852681 2.585294 0.604743 4 6 0 1.492439 0.735113 -0.227742 5 1 0 2.102386 1.186112 -1.016671 6 6 0 1.494387 -0.733172 -0.226778 7 1 0 2.107769 -1.183579 -1.013380 8 6 0 0.827721 -1.504648 0.635624 9 1 0 0.204518 -1.117078 1.429882 10 1 0 0.856980 -2.583958 0.606164 11 6 0 -2.214218 -0.665255 -0.423535 12 1 0 -2.943761 -1.264529 0.103001 13 1 0 -1.477166 -1.257909 -0.950546 14 6 0 -2.215349 0.662149 -0.422692 15 1 0 -1.479295 1.256724 -0.948932 16 1 0 -2.945911 1.259509 0.104606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081400 0.000000 3 H 1.080108 1.804417 0.000000 4 C 1.335424 2.134400 2.127321 0.000000 5 H 2.112065 3.097788 2.479609 1.094460 0.000000 6 C 2.490738 2.799477 3.480724 1.468288 2.162694 7 H 3.405142 3.859042 4.289286 2.162692 2.369699 8 C 3.010598 2.810279 4.090135 2.490739 3.405149 9 H 2.810287 2.234860 3.848185 2.799477 3.859042 10 H 4.090129 3.848170 5.169254 3.480724 4.289295 11 C 3.883393 3.533147 4.585771 3.967200 4.734178 12 H 4.708783 4.167319 5.430088 4.877278 5.720394 13 H 3.932031 3.762505 4.755767 3.648717 4.334836 14 C 3.329220 3.084455 3.763897 3.713627 4.389782 15 H 2.808694 2.920845 3.101148 3.102161 3.583018 16 H 3.817371 3.423524 4.054274 4.481562 5.171842 6 7 8 9 10 6 C 0.000000 7 H 1.094461 0.000000 8 C 1.335423 2.112065 0.000000 9 H 2.134402 3.097792 1.081406 0.000000 10 H 2.127319 2.479608 1.080108 1.804426 0.000000 11 C 3.714442 4.392737 3.328632 3.080516 3.764831 12 H 4.481992 5.174052 3.816468 3.419651 4.054589 13 H 3.103114 3.586255 2.808794 2.917932 3.103222 14 C 3.968305 4.737612 3.882695 3.528942 4.586388 15 H 3.650203 4.338924 3.931707 3.758845 4.756820 16 H 4.878201 5.723482 4.707743 4.162898 5.430080 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082693 1.805798 0.000000 14 C 1.327404 2.125800 2.123715 0.000000 15 H 2.123713 3.099668 2.514634 1.082693 0.000000 16 H 2.125800 2.524039 3.099669 1.081019 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890346 2.0707269 1.5471069 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6196794727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710964625E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100109 0.000000253 -0.000053162 2 1 -0.000000386 0.000000187 -0.000011334 3 1 0.000008557 0.000000052 -0.000004383 4 6 0.000224210 0.000000371 0.000043518 5 1 0.000027983 -0.000000007 0.000010829 6 6 0.000229074 -0.000000071 0.000047697 7 1 0.000029566 0.000000042 0.000012182 8 6 0.000097316 0.000000036 -0.000055178 9 1 -0.000001817 -0.000000168 -0.000012521 10 1 0.000008929 -0.000000027 -0.000004030 11 6 -0.000309848 -0.000001547 0.000011165 12 1 -0.000064994 0.000001021 -0.000057867 13 1 0.000012498 0.000001172 0.000059025 14 6 -0.000308991 0.000000977 0.000012467 15 1 0.000012649 -0.000001225 0.000059249 16 1 -0.000064855 -0.000001066 -0.000057659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309848 RMS 0.000085252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005934297 Magnitude of analytic gradient = 0.0005906445 Magnitude of difference = 0.0000087703 Angle between gradients (degrees)= 0.8048 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868837818 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.44861 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831881 1.505965 0.633065 2 1 0 0.206649 1.117872 1.425518 3 1 0 0.858323 2.585326 0.602191 4 6 0 1.504426 0.735127 -0.225353 5 1 0 2.119995 1.186121 -1.009955 6 6 0 1.506684 -0.733170 -0.224126 7 1 0 2.126584 -1.183572 -1.005663 8 6 0 0.833122 -1.504645 0.632925 9 1 0 0.203563 -1.117151 1.422261 10 1 0 0.862904 -2.583969 0.603880 11 6 0 -2.231023 -0.665265 -0.423290 12 1 0 -2.982704 -1.264568 0.072705 13 1 0 -1.472083 -1.257827 -0.920093 14 6 0 -2.232095 0.662126 -0.422357 15 1 0 -1.474093 1.256612 -0.918299 16 1 0 -2.984741 1.259510 0.074479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081441 0.000000 3 H 1.080126 1.804430 0.000000 4 C 1.335436 2.134502 2.127326 0.000000 5 H 2.112120 3.097916 2.479638 1.094496 0.000000 6 C 2.490755 2.799603 3.480745 1.468299 2.162719 7 H 3.405186 3.859202 4.289321 2.162723 2.369706 8 C 3.010610 2.810386 4.090164 2.490756 3.405190 9 H 2.810400 2.235028 3.848319 2.799609 3.859203 10 H 4.090156 3.848297 5.169297 3.480744 4.289327 11 C 3.900193 3.541174 4.600219 3.994228 4.764784 12 H 4.747727 4.204533 5.464021 4.921581 5.763295 13 H 3.919068 3.736841 4.745310 3.648854 4.345570 14 C 3.348720 3.093512 3.781413 3.742423 4.422728 15 H 2.790416 2.887494 3.085050 3.102208 3.595947 16 H 3.865147 3.468478 4.099440 4.529624 5.219167 6 7 8 9 10 6 C 0.000000 7 H 1.094503 0.000000 8 C 1.335439 2.112132 0.000000 9 H 2.134516 3.097941 1.081456 0.000000 10 H 2.127324 2.479643 1.080126 1.804448 0.000000 11 C 3.743626 4.426798 3.348004 3.088279 3.782709 12 H 4.530464 5.222477 3.864197 3.463428 4.100203 13 H 3.103657 3.600450 2.790476 2.883436 3.087605 14 C 3.995574 4.769164 3.899239 3.535657 4.601012 15 H 3.650499 4.350518 3.918428 3.731957 4.746435 16 H 4.922686 5.767235 4.746419 4.198847 5.464153 11 12 13 14 15 11 C 0.000000 12 H 1.081757 0.000000 13 H 1.083482 1.807670 0.000000 14 C 1.327391 2.126182 2.124047 0.000000 15 H 2.124051 3.100701 2.514441 1.083485 0.000000 16 H 2.126176 2.524079 3.100692 1.081754 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997066 2.0441288 1.5307125 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4586388386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000408 0.000000 -0.000056 Rot= 1.000000 0.000001 0.000270 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157462978E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110439 -0.000016144 -0.000056259 2 1 0.000009052 0.000001663 -0.000017668 3 1 0.000008484 -0.000000994 -0.000003916 4 6 0.000192767 0.000013798 0.000050825 5 1 0.000016961 -0.000002170 0.000018667 6 6 0.000197503 -0.000017028 0.000058162 7 1 0.000016474 0.000003545 0.000023557 8 6 0.000108039 0.000019446 -0.000060271 9 1 0.000009816 -0.000002636 -0.000022323 10 1 0.000008714 0.000001280 -0.000003153 11 6 -0.000293666 -0.000245840 0.000009456 12 1 0.000246674 0.000169381 -0.000254418 13 1 -0.000292485 0.000160875 0.000249503 14 6 -0.000291578 0.000245274 0.000010809 15 1 -0.000293227 -0.000163254 0.000250578 16 1 0.000246032 -0.000167195 -0.000253549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293666 RMS 0.000148939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573366497 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831809 1.505967 0.633137 2 1 0 0.206971 1.117879 1.425880 3 1 0 0.858229 2.585329 0.602239 4 6 0 1.503968 0.735127 -0.225550 5 1 0 2.119177 1.186122 -1.010408 6 6 0 1.506213 -0.733170 -0.224332 7 1 0 2.125713 -1.183573 -1.006148 8 6 0 0.833059 -1.504647 0.633002 9 1 0 0.203936 -1.117157 1.422653 10 1 0 0.862797 -2.583972 0.603919 11 6 0 -2.230521 -0.665265 -0.423174 12 1 0 -2.982979 -1.264551 0.070065 13 1 0 -1.470830 -1.257824 -0.917279 14 6 0 -2.231594 0.662126 -0.422242 15 1 0 -1.472841 1.256602 -0.915484 16 1 0 -2.985017 1.259502 0.071839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081423 0.000000 3 H 1.080127 1.804420 0.000000 4 C 1.335416 2.134460 2.127313 0.000000 5 H 2.112074 3.097851 2.479597 1.094476 0.000000 6 C 2.490745 2.799573 3.480738 1.468300 2.162712 7 H 3.405153 3.859146 4.289294 2.162709 2.369708 8 C 3.010614 2.810389 4.090169 2.490747 3.405162 9 H 2.810399 2.235040 3.848322 2.799574 3.859148 10 H 4.090161 3.848303 5.169304 3.480739 4.289307 11 C 3.899732 3.541183 4.599806 3.993315 4.763649 12 H 4.748203 4.205947 5.464400 4.921259 5.762396 13 H 3.917203 3.734887 4.743762 3.646885 4.343926 14 C 3.348183 3.093520 3.780909 3.741449 4.421506 15 H 2.787799 2.884961 3.082675 3.099893 3.593963 16 H 3.865743 3.470198 4.099961 4.529282 5.218183 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335415 2.112074 0.000000 9 H 2.134463 3.097856 1.081431 0.000000 10 H 2.127311 2.479595 1.080127 1.804431 0.000000 11 C 3.742637 4.425526 3.347476 3.088344 3.782192 12 H 4.530108 5.221448 3.864801 3.465205 4.100716 13 H 3.101326 3.598407 2.787866 2.880957 3.085211 14 C 3.994649 4.767984 3.898787 3.535716 4.600589 15 H 3.648513 4.348824 3.916565 3.730040 4.744871 16 H 4.922358 5.766302 4.746907 4.200313 5.464529 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082773 1.805958 0.000000 14 C 1.327392 2.125801 2.123684 0.000000 15 H 2.123681 3.099683 2.514428 1.082772 0.000000 16 H 2.125801 2.524055 3.099685 1.081027 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998370 2.0450080 1.5311859 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4708549879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144913689E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105308 0.000000254 -0.000039279 2 1 0.000002161 0.000000177 -0.000008574 3 1 0.000008781 0.000000048 -0.000003408 4 6 0.000203453 0.000000316 0.000038287 5 1 0.000024129 -0.000000003 0.000008800 6 6 0.000209636 -0.000000052 0.000043671 7 1 0.000026138 0.000000025 0.000010527 8 6 0.000101777 0.000000151 -0.000041723 9 1 0.000000347 -0.000000138 -0.000010074 10 1 0.000009254 -0.000000014 -0.000002940 11 6 -0.000296211 -0.000001561 0.000001460 12 1 -0.000055885 0.000000991 -0.000051843 13 1 0.000005707 0.000001046 0.000051373 14 6 -0.000294865 0.000000908 0.000003514 15 1 0.000005938 -0.000001131 0.000051724 16 1 -0.000055667 -0.000001019 -0.000051514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296211 RMS 0.000079963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005560922 Magnitude of analytic gradient = 0.0005539999 Magnitude of difference = 0.0000076759 Angle between gradients (degrees)= 0.7624 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 120 Maximum DWI gradient std dev = 0.854432752 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26098 NET REACTION COORDINATE UP TO THIS POINT = 10.70959 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838193 1.505981 0.631116 2 1 0 0.208938 1.117976 1.420436 3 1 0 0.864517 2.585359 0.600103 4 6 0 1.515801 0.735141 -0.223287 5 1 0 2.135629 1.186130 -1.004544 6 6 0 1.518484 -0.733168 -0.221691 7 1 0 2.143871 -1.183575 -0.998856 8 6 0 0.839190 -1.504633 0.630812 9 1 0 0.204358 -1.117214 1.415971 10 1 0 0.869482 -2.583972 0.602177 11 6 0 -2.248029 -0.665281 -0.423426 12 1 0 -3.020025 -1.264578 0.040161 13 1 0 -1.469066 -1.257777 -0.888259 14 6 0 -2.249001 0.662099 -0.422343 15 1 0 -1.470877 1.256498 -0.886162 16 1 0 -3.021873 1.259497 0.042222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081451 0.000000 3 H 1.080144 1.804423 0.000000 4 C 1.335422 2.134544 2.127311 0.000000 5 H 2.112114 3.097952 2.479608 1.094505 0.000000 6 C 2.490755 2.799683 3.480753 1.468312 2.162737 7 H 3.405189 3.859284 4.289322 2.162741 2.369726 8 C 3.010614 2.810481 4.090186 2.490758 3.405195 9 H 2.810498 2.235200 3.848442 2.799691 3.859287 10 H 4.090175 3.848414 5.169334 3.480751 4.289330 11 C 3.918061 3.551974 4.615433 4.020903 4.793942 12 H 4.786551 4.243575 5.497747 4.964071 5.803288 13 H 3.907724 3.713485 4.736088 3.650115 4.356608 14 C 3.369373 3.105659 3.799779 3.770768 4.454048 15 H 2.774198 2.856810 3.070654 3.103460 3.609134 16 H 3.912500 3.515343 4.144052 4.575580 5.263167 6 7 8 9 10 6 C 0.000000 7 H 1.094514 0.000000 8 C 1.335425 2.112129 0.000000 9 H 2.134562 3.097984 1.081470 0.000000 10 H 2.127308 2.479614 1.080144 1.804447 0.000000 11 C 3.772523 4.459657 3.368509 3.098682 3.801593 12 H 4.577011 5.268012 3.911526 3.508734 4.145471 13 H 3.105637 3.615391 2.774268 2.851242 3.073923 14 C 4.022558 4.799605 3.916731 3.544619 4.616444 15 H 3.651927 4.362690 3.906593 3.706851 4.737262 16 H 4.965401 5.808387 4.784836 4.236096 5.498041 11 12 13 14 15 11 C 0.000000 12 H 1.081688 0.000000 13 H 1.083469 1.807619 0.000000 14 C 1.327381 2.126141 2.123982 0.000000 15 H 2.123989 3.100607 2.514277 1.083474 0.000000 16 H 2.126132 2.524077 3.100593 1.081682 1.807622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094870 2.0176974 1.5145067 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3000322217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 0.000002 0.000243 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642804938E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110363 -0.000011551 -0.000039932 2 1 0.000008864 0.000001016 -0.000012183 3 1 0.000008473 -0.000000749 -0.000003093 4 6 0.000173043 0.000009632 0.000041338 5 1 0.000015309 -0.000001354 0.000013546 6 6 0.000179284 -0.000013713 0.000050857 7 1 0.000014827 0.000003032 0.000019713 8 6 0.000107180 0.000015718 -0.000044978 9 1 0.000009670 -0.000002183 -0.000018000 10 1 0.000008787 0.000001087 -0.000002103 11 6 -0.000276326 -0.000219205 0.000000510 12 1 0.000229638 0.000151339 -0.000215171 13 1 -0.000271616 0.000142693 0.000209555 14 6 -0.000272755 0.000218517 0.000002460 15 1 -0.000273067 -0.000145919 0.000211225 16 1 0.000228326 -0.000148358 -0.000213745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276326 RMS 0.000134089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.542548121 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838116 1.505984 0.631170 2 1 0 0.209193 1.117985 1.420741 3 1 0 0.864424 2.585363 0.600134 4 6 0 1.515401 0.735141 -0.223464 5 1 0 2.134928 1.186130 -1.004942 6 6 0 1.518066 -0.733168 -0.221880 7 1 0 2.143103 -1.183575 -0.999295 8 6 0 0.839124 -1.504636 0.630873 9 1 0 0.204677 -1.117222 1.416316 10 1 0 0.869374 -2.583976 0.602197 11 6 0 -2.247576 -0.665281 -0.423309 12 1 0 -3.020266 -1.264562 0.037616 13 1 0 -1.467941 -1.257780 -0.885534 14 6 0 -2.248549 0.662099 -0.422226 15 1 0 -1.469753 1.256489 -0.883435 16 1 0 -3.022116 1.259493 0.039677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081439 0.000000 3 H 1.080145 1.804418 0.000000 4 C 1.335408 2.134516 2.127301 0.000000 5 H 2.112082 3.097908 2.479577 1.094492 0.000000 6 C 2.490749 2.799664 3.480748 1.468312 2.162732 7 H 3.405163 3.859244 4.289300 2.162728 2.369726 8 C 3.010621 2.810488 4.090193 2.490751 3.405175 9 H 2.810501 2.235216 3.848449 2.799665 3.859247 10 H 4.090183 3.848424 5.169343 3.480748 4.289315 11 C 3.917629 3.551939 4.615048 4.020088 4.792949 12 H 4.786998 4.244876 5.498106 4.963794 5.802486 13 H 3.905980 3.711595 4.734647 3.648341 4.355183 14 C 3.368870 3.105616 3.799311 3.769901 4.452981 15 H 2.771739 2.854342 3.068431 3.101372 3.607415 16 H 3.913057 3.516919 4.144543 4.575286 5.262292 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335407 2.112081 0.000000 9 H 2.134519 3.097915 1.081450 0.000000 10 H 2.127298 2.479574 1.080145 1.804433 0.000000 11 C 3.771636 4.458525 3.368016 3.098712 3.801109 12 H 4.576699 5.267079 3.912095 3.510382 4.145951 13 H 3.103529 3.613597 2.771818 2.848845 3.071674 14 C 4.021728 4.798555 3.916310 3.544649 4.616047 15 H 3.650130 4.361200 3.904850 3.705007 4.735799 16 H 4.965114 5.807541 4.785300 4.237464 5.498398 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082838 1.806092 0.000000 14 C 1.327381 2.125800 2.123662 0.000000 15 H 2.123658 3.099697 2.514270 1.082837 0.000000 16 H 2.125800 2.524056 3.099700 1.081036 1.806094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096210 2.0184783 1.5149260 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3110404637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632758654E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107625 0.000000271 -0.000026515 2 1 0.000004372 0.000000167 -0.000005933 3 1 0.000008754 0.000000046 -0.000002531 4 6 0.000180970 0.000000263 0.000032199 5 1 0.000020205 -0.000000003 0.000006707 6 6 0.000189022 -0.000000028 0.000039290 7 1 0.000022826 0.000000010 0.000008967 8 6 0.000102988 0.000000306 -0.000029589 9 1 0.000002002 -0.000000098 -0.000007882 10 1 0.000009367 0.000000004 -0.000001902 11 6 -0.000278272 -0.000001540 -0.000006651 12 1 -0.000047813 0.000000912 -0.000045873 13 1 0.000000668 0.000000887 0.000044052 14 6 -0.000276241 0.000000741 -0.000003544 15 1 0.000001011 -0.000001018 0.000044580 16 1 -0.000047484 -0.000000919 -0.000045374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278272 RMS 0.000073968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005139269 Magnitude of analytic gradient = 0.0005124636 Magnitude of difference = 0.0000064938 Angle between gradients (degrees)= 0.7064 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847563330 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.97061 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845263 1.506002 0.629723 2 1 0 0.213077 1.118092 1.416749 3 1 0 0.871265 2.585396 0.598387 4 6 0 1.526945 0.735154 -0.221406 5 1 0 2.149953 1.186133 -1.000147 6 6 0 1.530254 -0.733165 -0.219260 7 1 0 2.160639 -1.183587 -0.992384 8 6 0 0.845895 -1.504608 0.629184 9 1 0 0.206283 -1.117257 1.410499 10 1 0 0.876793 -2.583960 0.601045 11 6 0 -2.265644 -0.665307 -0.424044 12 1 0 -3.055683 -1.264577 0.007984 13 1 0 -1.468960 -1.257774 -0.857818 14 6 0 -2.266450 0.662064 -0.422708 15 1 0 -1.470442 1.256379 -0.855219 16 1 0 -3.057216 1.259488 0.010524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081454 0.000000 3 H 1.080162 1.804413 0.000000 4 C 1.335409 2.134583 2.127292 0.000000 5 H 2.112110 3.097984 2.479574 1.094513 0.000000 6 C 2.490753 2.799756 3.480755 1.468324 2.162757 7 H 3.405191 3.859358 4.289320 2.162762 2.369757 8 C 3.010609 2.810564 4.090198 2.490756 3.405198 9 H 2.810586 2.235368 3.848553 2.799766 3.859362 10 H 4.090184 3.848517 5.169359 3.480753 4.289331 11 C 3.937353 3.565542 4.631699 4.047973 4.822575 12 H 4.824940 4.283284 5.530985 5.005200 5.841315 13 H 3.899597 3.694271 4.729391 3.654070 4.369150 14 C 3.391548 3.120836 3.819306 3.799436 4.484719 15 H 2.762219 2.831112 3.059877 3.107688 3.623976 16 H 3.958979 3.562622 4.187670 4.619875 5.304851 6 7 8 9 10 6 C 0.000000 7 H 1.094525 0.000000 8 C 1.335413 2.112128 0.000000 9 H 2.134605 3.098024 1.081479 0.000000 10 H 2.127288 2.479580 1.080161 1.804444 0.000000 11 C 3.802024 4.492617 3.390485 3.111307 3.821904 12 H 4.622214 5.311997 3.958007 3.553755 4.190091 13 H 3.110989 3.632850 2.762364 2.823374 3.064247 14 C 4.050064 4.830121 3.935433 3.555424 4.633004 15 H 3.656078 4.376870 3.897680 3.684973 4.730583 16 H 5.006830 5.848115 4.822576 4.273087 5.531477 11 12 13 14 15 11 C 0.000000 12 H 1.081635 0.000000 13 H 1.083458 1.807581 0.000000 14 C 1.327372 2.126107 2.123932 0.000000 15 H 2.123943 3.100536 2.514154 1.083468 0.000000 16 H 2.126093 2.524067 3.100513 1.081626 1.807587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182114 1.9907582 1.4981197 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1323816499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000003 0.000219 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714181409746E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.44D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107339 -0.000007212 -0.000025531 2 1 0.000008516 0.000000472 -0.000007208 3 1 0.000008163 -0.000000545 -0.000002430 4 6 0.000152035 0.000005697 0.000031319 5 1 0.000013504 -0.000000630 0.000008679 6 6 0.000160585 -0.000010887 0.000044021 7 1 0.000013144 0.000002703 0.000016618 8 6 0.000102879 0.000012567 -0.000032113 9 1 0.000009257 -0.000001883 -0.000014634 10 1 0.000008608 0.000000952 -0.000001116 11 6 -0.000255141 -0.000197801 -0.000006281 12 1 0.000215936 0.000137071 -0.000183453 13 1 -0.000253252 0.000127851 0.000177159 14 6 -0.000249355 0.000196895 -0.000003440 15 1 -0.000255800 -0.000132442 0.000179660 16 1 0.000213583 -0.000132808 -0.000181249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255800 RMS 0.000121173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579511992 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845183 1.506006 0.629763 2 1 0 0.213273 1.118102 1.417005 3 1 0 0.871176 2.585400 0.598409 4 6 0 1.526592 0.735154 -0.221566 5 1 0 2.149354 1.186133 -1.000495 6 6 0 1.529878 -0.733165 -0.219435 7 1 0 2.159947 -1.183586 -0.992791 8 6 0 0.845830 -1.504612 0.629233 9 1 0 0.206566 -1.117266 1.410812 10 1 0 0.876684 -2.583965 0.601052 11 6 0 -2.265232 -0.665307 -0.423929 12 1 0 -3.055878 -1.264559 0.005532 13 1 0 -1.467959 -1.257781 -0.855186 14 6 0 -2.266040 0.662065 -0.422594 15 1 0 -1.469444 1.256368 -0.852584 16 1 0 -3.057414 1.259489 0.008072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081448 0.000000 3 H 1.080163 1.804412 0.000000 4 C 1.335400 2.134567 2.127285 0.000000 5 H 2.112089 3.097958 2.479553 1.094506 0.000000 6 C 2.490749 2.799746 3.480752 1.468324 2.162755 7 H 3.405171 3.859330 4.289301 2.162750 2.369755 8 C 3.010618 2.810577 4.090207 2.490752 3.405186 9 H 2.810592 2.235387 3.848564 2.799748 3.859336 10 H 4.090193 3.848532 5.169369 3.480752 4.289322 11 C 3.936946 3.565470 4.631342 4.047243 4.821703 12 H 4.825347 4.284470 5.531315 5.004944 5.840584 13 H 3.897976 3.692454 4.728059 3.652479 4.367927 14 C 3.391076 3.120751 3.818873 3.798659 4.483784 15 H 2.759922 2.828726 3.057811 3.105814 3.622500 16 H 3.959486 3.564053 4.188121 4.619607 5.304056 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335398 2.112089 0.000000 9 H 2.134571 3.097967 1.081462 0.000000 10 H 2.127281 2.479548 1.080162 1.804432 0.000000 11 C 3.801221 4.491595 3.390028 3.111322 3.821449 12 H 4.621921 5.311124 3.958530 3.555285 4.190528 13 H 3.109088 3.631273 2.760081 2.821086 3.062147 14 C 4.049312 4.829172 3.935042 3.555442 4.632631 15 H 3.654456 4.375558 3.896060 3.683220 4.729221 16 H 5.006563 5.847323 4.823008 4.274366 5.531807 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082890 1.806203 0.000000 14 C 1.327373 2.125797 2.123647 0.000000 15 H 2.123643 3.099711 2.514151 1.082891 0.000000 16 H 2.125797 2.524049 3.099714 1.081046 1.806208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183417 1.9914553 1.4984941 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1423475064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173128634E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106813 0.000000358 -0.000015568 2 1 0.000006209 0.000000169 -0.000003500 3 1 0.000008429 0.000000049 -0.000001838 4 6 0.000157315 0.000000216 0.000025397 5 1 0.000016289 -0.000000010 0.000004600 6 6 0.000168156 0.000000003 0.000035027 7 1 0.000019829 -0.000000004 0.000007660 8 6 0.000100464 0.000000487 -0.000019625 9 1 0.000002998 -0.000000056 -0.000006127 10 1 0.000009245 0.000000024 -0.000000974 11 6 -0.000256404 -0.000001577 -0.000012729 12 1 -0.000040802 0.000000844 -0.000040609 13 1 -0.000002680 0.000000735 0.000037744 14 6 -0.000253374 0.000000524 -0.000008114 15 1 -0.000002174 -0.000000944 0.000038523 16 1 -0.000040313 -0.000000818 -0.000039867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256404 RMS 0.000067337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004675562 Magnitude of analytic gradient = 0.0004665262 Magnitude of difference = 0.0000055837 Angle between gradients (degrees)= 0.6733 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.859627239 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 11.23169 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853048 1.506034 0.628897 2 1 0 0.219233 1.118237 1.414664 3 1 0 0.878424 2.585443 0.596967 4 6 0 1.537688 0.735167 -0.219817 5 1 0 2.162587 1.186123 -0.997067 6 6 0 1.541967 -0.733160 -0.216810 7 1 0 2.177066 -1.183608 -0.986067 8 6 0 0.853103 -1.504564 0.627998 9 1 0 0.208986 -1.117269 1.405639 10 1 0 0.884813 -2.583927 0.600543 11 6 0 -2.283712 -0.665350 -0.425125 12 1 0 -3.089969 -1.264557 -0.024164 13 1 0 -1.471206 -1.257835 -0.828453 14 6 0 -2.284239 0.662014 -0.423368 15 1 0 -1.472137 1.256223 -0.825017 16 1 0 -3.090971 1.259492 -0.020825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081451 0.000000 3 H 1.080179 1.804399 0.000000 4 C 1.335397 2.134618 2.127272 0.000000 5 H 2.112107 3.098012 2.479539 1.094522 0.000000 6 C 2.490747 2.799822 3.480754 1.468336 2.162780 7 H 3.405189 3.859419 4.289314 2.162786 2.369801 8 C 3.010598 2.810644 4.090203 2.490751 3.405199 9 H 2.810670 2.235548 3.848659 2.799834 3.859426 10 H 4.090183 3.848611 5.169376 3.480750 4.289329 11 C 3.957921 3.582003 4.648810 4.075132 4.850222 12 H 4.863131 4.324206 5.563852 5.045035 5.877220 13 H 3.894226 3.678977 4.724761 3.660045 4.382443 14 C 3.414996 3.139088 3.839674 3.828042 4.514209 15 H 2.753681 2.809973 3.051885 3.113971 3.639469 16 H 4.004773 3.610822 4.230355 4.662509 5.343997 6 7 8 9 10 6 C 0.000000 7 H 1.094537 0.000000 8 C 1.335402 2.112131 0.000000 9 H 2.134647 3.098064 1.081485 0.000000 10 H 2.127265 2.479545 1.080178 1.804441 0.000000 11 C 3.831947 4.525682 3.413643 3.125616 3.843499 12 H 4.666297 5.354762 4.003841 3.598491 4.234370 13 H 3.119071 3.652429 2.754004 2.798923 3.058002 14 C 4.077871 4.860679 3.955041 3.567532 4.650529 15 H 3.662293 4.392653 3.891008 3.665443 4.725907 16 H 5.047097 5.886650 4.859701 4.309700 5.564605 11 12 13 14 15 11 C 0.000000 12 H 1.081605 0.000000 13 H 1.083457 1.807573 0.000000 14 C 1.327366 2.126086 2.123896 0.000000 15 H 2.123914 3.100497 2.514060 1.083474 0.000000 16 H 2.126063 2.524052 3.100457 1.081590 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258984 1.9636392 1.4817176 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9581888008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= -0.000392 0.000000 -0.000052 Rot= 1.000000 0.000004 0.000198 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771239211E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102098 -0.000003275 -0.000013165 2 1 0.000008315 0.000000105 -0.000002856 3 1 0.000007552 -0.000000451 -0.000001952 4 6 0.000129973 0.000002104 0.000020814 5 1 0.000011339 -0.000000097 0.000004198 6 6 0.000142278 -0.000008752 0.000038391 7 1 0.000011378 0.000002689 0.000014690 8 6 0.000095487 0.000010295 -0.000022140 9 1 0.000008737 -0.000001815 -0.000012567 10 1 0.000008221 0.000000944 -0.000000161 11 6 -0.000231598 -0.000183262 -0.000011015 12 1 0.000208932 0.000127974 -0.000159672 13 1 -0.000240458 0.000117137 0.000152396 14 6 -0.000222248 0.000181985 -0.000006817 15 1 -0.000244848 -0.000124057 0.000156153 16 1 0.000204840 -0.000121524 -0.000156296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244848 RMS 0.000111005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000384 at pt 40 Maximum DWI gradient std dev = 0.574709926 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852961 1.506039 0.628928 2 1 0 0.219376 1.118248 1.414880 3 1 0 0.878340 2.585448 0.596985 4 6 0 1.537367 0.735166 -0.219963 5 1 0 2.162065 1.186121 -0.997374 6 6 0 1.541612 -0.733160 -0.216981 7 1 0 2.176405 -1.183607 -0.986469 8 6 0 0.853040 -1.504569 0.628042 9 1 0 0.209260 -1.117281 1.405944 10 1 0 0.884698 -2.583933 0.600540 11 6 0 -2.283322 -0.665350 -0.425011 12 1 0 -3.090112 -1.264534 -0.026575 13 1 0 -1.470297 -1.257849 -0.825862 14 6 0 -2.283850 0.662014 -0.423255 15 1 0 -1.471233 1.256208 -0.822423 16 1 0 -3.091117 1.259499 -0.023235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081450 0.000000 3 H 1.080180 1.804400 0.000000 4 C 1.335392 2.134612 2.127267 0.000000 5 H 2.112097 3.098002 2.479526 1.094520 0.000000 6 C 2.490746 2.799820 3.480751 1.468335 2.162780 7 H 3.405173 3.859401 4.289297 2.162773 2.369796 8 C 3.010609 2.810661 4.090214 2.490749 3.405193 9 H 2.810678 2.235570 3.848673 2.799822 3.859410 10 H 4.090194 3.848630 5.169386 3.480750 4.289324 11 C 3.957523 3.581888 4.648469 4.074451 4.849433 12 H 4.863496 4.325293 5.564153 5.044776 5.876523 13 H 3.892688 3.677195 4.723508 3.658589 4.381377 14 C 3.414536 3.138954 3.839262 3.827321 4.513365 15 H 2.751493 2.807618 3.049933 3.112253 3.638183 16 H 4.005229 3.612131 4.230769 4.662242 5.343243 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335390 2.112097 0.000000 9 H 2.134618 3.098014 1.081470 0.000000 10 H 2.127260 2.479519 1.080178 1.804429 0.000000 11 C 3.831187 4.524708 3.413206 3.125636 3.843055 12 H 4.665992 5.353890 4.004322 3.599951 4.234762 13 H 3.117312 3.650992 2.751837 2.796717 3.055998 14 C 4.077158 4.859774 3.954667 3.567556 4.650165 15 H 3.660790 4.391454 3.889472 3.663759 4.724609 16 H 5.046822 5.885862 4.860105 4.310931 5.564906 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082933 1.806295 0.000000 14 C 1.327366 2.125794 2.123638 0.000000 15 H 2.123631 3.099723 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099727 1.081057 1.806305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260206 1.9642854 1.4820661 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9674853167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Labs Y3\datsbe3.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764033827E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103640 0.000000569 -0.000006335 2 1 0.000007822 0.000000192 -0.000001207 3 1 0.000007825 0.000000061 -0.000001363 4 6 0.000132838 0.000000180 0.000017850 5 1 0.000012335 -0.000000029 0.000002428 6 6 0.000148071 0.000000046 0.000031463 7 1 0.000017319 -0.000000011 0.000006743 8 6 0.000094540 0.000000703 -0.000011996 9 1 0.000003280 -0.000000013 -0.000004905 10 1 0.000008955 0.000000048 -0.000000136 11 6 -0.000231915 -0.000001763 -0.000017137 12 1 -0.000034663 0.000000835 -0.000036222 13 1 -0.000004773 0.000000613 0.000032515 14 6 -0.000227337 0.000000275 -0.000010256 15 1 -0.000004012 -0.000000956 0.000033674 16 1 -0.000033924 -0.000000750 -0.000035114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231915 RMS 0.000060292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0004185030 Magnitude of analytic gradient = 0.0004177157 Magnitude of difference = 0.0000051203 Angle between gradients (degrees)= 0.6933 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000429 at pt 168 Maximum DWI gradient std dev = 0.866151574 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 11.49281 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001472 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49281 2 -0.04144 -11.23169 3 -0.04140 -10.97061 4 -0.04135 -10.70959 5 -0.04129 -10.44861 6 -0.04123 -10.18763 7 -0.04116 -9.92657 8 -0.04109 -9.66544 9 -0.04102 -9.40425 10 -0.04094 -9.14304 11 -0.04086 -8.88185 12 -0.04078 -8.62071 13 -0.04069 -8.35962 14 -0.04060 -8.09853 15 -0.04049 -7.83743 16 -0.04037 -7.57628 17 -0.04024 -7.31510 18 -0.04008 -7.05388 19 -0.03989 -6.79264 20 -0.03967 -6.53139 21 -0.03941 -6.27012 22 -0.03910 -6.00885 23 -0.03874 -5.74757 24 -0.03832 -5.48630 25 -0.03782 -5.22502 26 -0.03725 -4.96375 27 -0.03657 -4.70247 28 -0.03578 -4.44120 29 -0.03487 -4.17992 30 -0.03382 -3.91864 31 -0.03261 -3.65735 32 -0.03123 -3.39607 33 -0.02966 -3.13477 34 -0.02788 -2.87348 35 -0.02590 -2.61219 36 -0.02369 -2.35090 37 -0.02125 -2.08962 38 -0.01858 -1.82834 39 -0.01571 -1.56708 40 -0.01265 -1.30584 41 -0.00947 -1.04462 42 -0.00628 -0.78344 43 -0.00332 -0.52228 44 -0.00099 -0.26114 45 0.00000 0.00000 46 -0.00131 0.26127 47 -0.00556 0.52252 48 -0.01247 0.78377 49 -0.02125 1.04502 50 -0.03112 1.30626 51 -0.04156 1.56750 52 -0.05219 1.82875 53 -0.06272 2.09001 54 -0.07288 2.35128 55 -0.08241 2.61255 56 -0.09107 2.87381 57 -0.09857 3.13507 58 -0.10459 3.39628 59 -0.10885 3.65720 60 -0.11120 3.91512 61 -0.11225 4.16543 62 -0.11300 4.42603 63 -0.11358 4.68728 64 -0.11401 4.94858 65 -0.11432 5.20988 66 -0.11452 5.47120 67 -0.11462 5.73253 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852961 1.506039 0.628928 2 1 0 0.219376 1.118248 1.414880 3 1 0 0.878340 2.585448 0.596985 4 6 0 1.537367 0.735166 -0.219963 5 1 0 2.162065 1.186121 -0.997374 6 6 0 1.541612 -0.733160 -0.216981 7 1 0 2.176405 -1.183607 -0.986469 8 6 0 0.853040 -1.504569 0.628042 9 1 0 0.209260 -1.117281 1.405944 10 1 0 0.884698 -2.583933 0.600540 11 6 0 -2.283322 -0.665350 -0.425011 12 1 0 -3.090112 -1.264534 -0.026575 13 1 0 -1.470297 -1.257849 -0.825862 14 6 0 -2.283850 0.662014 -0.423255 15 1 0 -1.471233 1.256208 -0.822423 16 1 0 -3.091117 1.259499 -0.023235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081450 0.000000 3 H 1.080180 1.804400 0.000000 4 C 1.335392 2.134612 2.127267 0.000000 5 H 2.112097 3.098002 2.479526 1.094520 0.000000 6 C 2.490746 2.799820 3.480751 1.468335 2.162780 7 H 3.405173 3.859401 4.289297 2.162773 2.369796 8 C 3.010609 2.810661 4.090214 2.490749 3.405193 9 H 2.810678 2.235570 3.848673 2.799822 3.859410 10 H 4.090194 3.848630 5.169386 3.480750 4.289324 11 C 3.957523 3.581888 4.648469 4.074451 4.849433 12 H 4.863496 4.325293 5.564153 5.044776 5.876523 13 H 3.892688 3.677195 4.723508 3.658589 4.381377 14 C 3.414536 3.138954 3.839262 3.827321 4.513365 15 H 2.751493 2.807618 3.049933 3.112253 3.638183 16 H 4.005229 3.612131 4.230769 4.662242 5.343243 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335390 2.112097 0.000000 9 H 2.134618 3.098014 1.081470 0.000000 10 H 2.127260 2.479519 1.080178 1.804429 0.000000 11 C 3.831187 4.524708 3.413206 3.125636 3.843055 12 H 4.665992 5.353890 4.004322 3.599951 4.234762 13 H 3.117312 3.650992 2.751837 2.796717 3.055998 14 C 4.077158 4.859774 3.954667 3.567556 4.650165 15 H 3.660790 4.391454 3.889472 3.663759 4.724609 16 H 5.046822 5.885862 4.860105 4.310931 5.564906 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082933 1.806295 0.000000 14 C 1.327366 2.125794 2.123638 0.000000 15 H 2.123631 3.099723 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099727 1.081057 1.806305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260206 1.9642854 1.4820661 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62068 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324426 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845183 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852578 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114542 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114551 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862931 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324466 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845121 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852575 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288633 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859948 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.851810 0.000000 0.000000 0.000000 14 C 0.000000 4.288526 0.000000 0.000000 15 H 0.000000 0.000000 0.851818 0.000000 16 H 0.000000 0.000000 0.000000 0.859957 Mulliken charges: 1 1 C -0.324426 2 H 0.154817 3 H 0.147422 4 C -0.114542 5 H 0.137067 6 C -0.114551 7 H 0.137069 8 C -0.324466 9 H 0.154879 10 H 0.147425 11 C -0.288633 12 H 0.140052 13 H 0.148190 14 C -0.288526 15 H 0.148182 16 H 0.140043 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022188 4 C 0.022524 6 C 0.022518 8 C -0.022162 11 C -0.000391 14 C -0.000301 APT charges: 1 1 C -0.324426 2 H 0.154817 3 H 0.147422 4 C -0.114542 5 H 0.137067 6 C -0.114551 7 H 0.137069 8 C -0.324466 9 H 0.154879 10 H 0.147425 11 C -0.288633 12 H 0.140052 13 H 0.148190 14 C -0.288526 15 H 0.148182 16 H 0.140043 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022188 4 C 0.022524 6 C 0.022518 8 C -0.022162 11 C -0.000391 14 C -0.000301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0002 Z= -0.0384 Tot= 0.0949 N-N= 1.329674853167D+02 E-N=-2.239830631252D+02 KE=-2.079570134598D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 -0.005 52.733 -15.583 0.021 24.006 This type of calculation cannot be archived. IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 22 minutes 55.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 11:45:21 2017.