Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3524. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Oct-2013 ****************************************** %chk=H:\Y3C Physical\lkb_chair_irc.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=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=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=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=4,18=10,22=1,42=50,44=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 -0.9792 -1.20471 0.257 H -1.30428 -2.12372 -0.19852 H -0.82495 -1.27705 1.31764 C -1.41257 0.00219 -0.27743 C -0.97513 1.20794 0.25633 H -1.80456 0.00247 -1.27934 H -1.29731 2.12783 -0.19948 H -0.82088 1.28028 1.317 C 0.97932 1.2047 -0.25645 H 1.30411 2.12344 0.19978 H 0.82563 1.27749 -1.31714 C 1.41256 -0.00245 0.27759 C 0.97509 -1.20772 -0.25702 H 1.80445 -0.00334 1.27953 H 1.29723 -2.12803 0.19795 H 0.82022 -1.27905 -1.31763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 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 -0.979204 -1.204705 0.257004 2 1 0 -1.304284 -2.123715 -0.198523 3 1 0 -0.824952 -1.277054 1.317641 4 6 0 -1.412572 0.002187 -0.277429 5 6 0 -0.975127 1.207936 0.256333 6 1 0 -1.804555 0.002474 -1.279344 7 1 0 -1.297307 2.127832 -0.199476 8 1 0 -0.820877 1.280279 1.316999 9 6 0 0.979317 1.204698 -0.256445 10 1 0 1.304106 2.123440 0.199781 11 1 0 0.825626 1.277491 -1.317135 12 6 0 1.412558 -0.002450 0.277589 13 6 0 0.975085 -1.207722 -0.257017 14 1 0 1.804449 -0.003337 1.279525 15 1 0 1.297231 -2.128030 0.197953 16 1 0 0.820217 -1.279046 -1.317629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074235 1.801485 0.000000 4 C 1.389250 2.130121 2.127441 0.000000 5 C 2.412645 3.378630 2.706307 1.389277 0.000000 6 H 2.121049 2.437032 3.056329 1.075865 2.121178 7 H 3.378664 4.251553 3.757394 2.130194 1.075998 8 H 2.706253 3.757349 2.557336 2.127398 1.074262 9 C 3.147167 4.036896 3.448511 2.677238 2.020595 10 H 4.036500 5.000067 4.164836 3.479624 2.456878 11 H 3.449149 4.166056 4.023948 2.777935 2.392353 12 C 2.677008 3.479610 2.777189 2.879136 2.677036 13 C 2.020761 2.457232 2.392591 2.676790 3.146785 14 H 3.199619 4.042876 2.921910 3.573983 3.200022 15 H 2.457269 2.631557 2.545883 3.479489 4.036791 16 H 2.392260 2.545461 3.106643 2.776494 3.447563 6 7 8 9 10 6 H 0.000000 7 H 2.437328 0.000000 8 H 3.056372 1.801396 0.000000 9 C 3.200252 2.457323 2.392100 0.000000 10 H 4.043524 2.631876 2.544534 1.075972 0.000000 11 H 2.923175 2.545405 3.106388 1.074236 1.801556 12 C 3.574057 3.479807 2.777409 1.389279 2.130076 13 C 3.199395 4.036459 3.448646 2.412424 3.378396 14 H 4.424111 4.043540 2.922569 2.121178 2.437082 15 H 4.042589 5.000194 4.165959 3.378553 4.251475 16 H 2.921162 4.164251 4.023009 2.705625 3.756806 11 12 13 14 15 11 H 0.000000 12 C 2.127413 0.000000 13 C 2.706007 1.389197 0.000000 14 H 3.056348 1.075851 2.121167 0.000000 15 H 3.757057 2.130196 1.075984 2.437496 0.000000 16 H 2.556543 2.127272 1.074229 3.056363 1.801473 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5902665 4.0332466 2.4712324 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7503038426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322330 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.90D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03225 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65468 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50791 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47896 -0.33706 -0.28109 Alpha virt. eigenvalues -- 0.14418 0.20668 0.28000 0.28796 0.30968 Alpha virt. eigenvalues -- 0.32789 0.33099 0.34111 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38820 0.41870 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57363 0.88000 0.88834 0.89374 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98265 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12136 1.14688 1.20027 Alpha virt. eigenvalues -- 1.26116 1.28955 1.29579 1.31541 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38372 1.40628 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45970 1.48835 1.61274 1.62742 1.67676 Alpha virt. eigenvalues -- 1.77724 1.95825 2.00047 2.28258 2.30782 Alpha virt. eigenvalues -- 2.75373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373010 0.387636 0.397066 0.438515 -0.112739 -0.042414 2 H 0.387636 0.471778 -0.024081 -0.044497 0.003383 -0.002381 3 H 0.397066 -0.024081 0.474358 -0.049704 0.000558 0.002275 4 C 0.438515 -0.044497 -0.049704 5.303564 0.438416 0.407693 5 C -0.112739 0.003383 0.000558 0.438416 5.372979 -0.042394 6 H -0.042414 -0.002381 0.002275 0.407693 -0.042394 0.468795 7 H 0.003383 -0.000062 -0.000042 -0.044479 0.387639 -0.002381 8 H 0.000558 -0.000042 0.001851 -0.049717 0.397064 0.002275 9 C -0.018451 0.000187 0.000460 -0.055733 0.093397 0.000219 10 H 0.000187 0.000000 -0.000011 0.001084 -0.010563 -0.000016 11 H 0.000459 -0.000011 -0.000005 -0.006373 -0.020985 0.000396 12 C -0.055762 0.001084 -0.006383 -0.052642 -0.055768 0.000010 13 C 0.093278 -0.010542 -0.020973 -0.055789 -0.018458 0.000217 14 H 0.000214 -0.000016 0.000398 0.000009 0.000221 0.000004 15 H -0.010548 -0.000291 -0.000562 0.001082 0.000187 -0.000016 16 H -0.020996 -0.000562 0.000958 -0.006389 0.000462 0.000398 7 8 9 10 11 12 1 C 0.003383 0.000558 -0.018451 0.000187 0.000459 -0.055762 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001851 0.000460 -0.000011 -0.000005 -0.006383 4 C -0.044479 -0.049717 -0.055733 0.001084 -0.006373 -0.052642 5 C 0.387639 0.397064 0.093397 -0.010563 -0.020985 -0.055768 6 H -0.002381 0.002275 0.000219 -0.000016 0.000396 0.000010 7 H 0.471802 -0.024093 -0.010547 -0.000291 -0.000564 0.001084 8 H -0.024093 0.474429 -0.021008 -0.000565 0.000958 -0.006378 9 C -0.010547 -0.021008 5.372980 0.387641 0.397074 0.438419 10 H -0.000291 -0.000565 0.387641 0.471791 -0.024069 -0.044506 11 H -0.000564 0.000958 0.397074 -0.024069 0.474335 -0.049708 12 C 0.001084 -0.006378 0.438419 -0.044506 -0.049708 5.303648 13 C 0.000187 0.000461 -0.112809 0.003386 0.000556 0.438493 14 H -0.000016 0.000396 -0.042383 -0.002380 0.002273 0.407694 15 H 0.000000 -0.000011 0.003383 -0.000062 -0.000042 -0.044472 16 H -0.000011 -0.000005 0.000559 -0.000042 0.001853 -0.049735 13 14 15 16 1 C 0.093278 0.000214 -0.010548 -0.020996 2 H -0.010542 -0.000016 -0.000291 -0.000562 3 H -0.020973 0.000398 -0.000562 0.000958 4 C -0.055789 0.000009 0.001082 -0.006389 5 C -0.018458 0.000221 0.000187 0.000462 6 H 0.000217 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000396 -0.000011 -0.000005 9 C -0.112809 -0.042383 0.003383 0.000559 10 H 0.003386 -0.002380 -0.000062 -0.000042 11 H 0.000556 0.002273 -0.000042 0.001853 12 C 0.438493 0.407694 -0.044472 -0.049735 13 C 5.373009 -0.042384 0.387645 0.397083 14 H -0.042384 0.468734 -0.002377 0.002275 15 H 0.387645 -0.002377 0.471731 -0.024076 16 H 0.397083 0.002275 -0.024076 0.474385 Mulliken charges: 1 1 C -0.433396 2 H 0.218417 3 H 0.223836 4 C -0.225041 5 C -0.433399 6 H 0.207320 7 H 0.218392 8 H 0.223827 9 C -0.433390 10 H 0.218414 11 H 0.223851 12 C -0.225078 13 C -0.433360 14 H 0.207337 15 H 0.218428 16 H 0.223843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008858 4 C -0.017721 5 C 0.008820 9 C 0.008875 12 C -0.017741 13 C 0.008910 APT charges: 1 1 C -0.980192 2 H 0.531847 3 H 0.401584 4 C -0.373783 5 C -0.980377 6 H 0.467442 7 H 0.531890 8 H 0.401580 9 C -0.980236 10 H 0.531713 11 H 0.401634 12 C -0.373782 13 C -0.980154 14 H 0.467490 15 H 0.531959 16 H 0.401384 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046762 4 C 0.093659 5 C -0.046907 9 C -0.046888 12 C 0.093708 13 C -0.046810 Electronic spatial extent (au): = 569.9472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0005 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3754 YY= -35.6402 ZZ= -36.8769 XY= 0.0146 XZ= 2.0260 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3240 ZZ= 2.0872 XY= 0.0146 XZ= 2.0260 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0051 ZZZ= 0.0000 XYY= -0.0008 XXY= -0.0024 XXZ= -0.0002 XZZ= 0.0012 YZZ= 0.0019 YYZ= 0.0013 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7051 YYYY= -308.2654 ZZZZ= -86.4852 XXXY= 0.0978 XXXZ= 13.2423 YYYX= 0.0233 YYYZ= -0.0156 ZZZX= 2.6529 ZZZY= -0.0066 XXYY= -111.5064 XXZZ= -73.4705 YYZZ= -68.8224 XXYZ= -0.0085 YYXZ= 4.0281 ZZXY= 0.0082 N-N= 2.317503038426D+02 E-N=-1.001841159531D+03 KE= 2.312264723269D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.864 0.013 69.202 7.393 -0.013 45.873 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009631 0.000042505 0.000011136 2 1 -0.000015334 0.000004658 0.000007268 3 1 0.000014569 0.000015236 0.000000416 4 6 0.000000402 -0.000021392 -0.000070847 5 6 0.000042758 -0.000005748 0.000078673 6 1 0.000005339 0.000010739 -0.000001071 7 1 -0.000005815 -0.000013374 -0.000011016 8 1 -0.000006718 -0.000021519 -0.000007695 9 6 -0.000080952 -0.000013056 0.000005186 10 1 0.000035410 0.000015178 -0.000026886 11 1 -0.000002559 -0.000005590 -0.000000135 12 6 -0.000000578 0.000012193 0.000035876 13 6 -0.000011756 -0.000018255 -0.000024692 14 1 -0.000005631 -0.000007383 0.000005640 15 1 0.000009053 0.000004956 0.000006954 16 1 0.000012182 0.000000851 -0.000008805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080952 RMS 0.000024734 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 0.3144 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 -0.956442 -1.208221 0.253777 2 1 0 -1.304370 -2.122597 -0.196364 3 1 0 -0.835499 -1.279431 1.320443 4 6 0 -1.412566 0.009134 -0.277435 5 6 0 -0.997909 1.204495 0.259547 6 1 0 -1.804557 0.005355 -1.279349 7 1 0 -1.297229 2.128949 -0.201647 8 1 0 -0.810334 1.277869 1.314189 9 6 0 1.002082 1.201179 -0.259661 10 1 0 1.304015 2.124553 0.201938 11 1 0 0.815057 1.275106 -1.314338 12 6 0 1.412565 0.004495 0.277589 13 6 0 0.952305 -1.211165 -0.253795 14 1 0 1.804418 -0.000455 1.279537 15 1 0 1.297330 -2.126914 0.195773 16 1 0 0.830736 -1.281452 -1.320444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076924 0.000000 3 H 1.075860 1.797630 0.000000 4 C 1.404347 2.136015 2.132281 0.000000 5 C 2.413080 3.372139 2.705877 1.374474 0.000000 6 H 2.131324 2.439513 3.057559 1.075873 2.111118 7 H 3.385300 4.251556 3.761251 2.124303 1.075596 8 H 2.706744 3.753534 2.557431 2.122649 1.073703 9 C 3.147164 4.046136 3.467977 2.692919 2.066289 10 H 4.027373 5.000060 4.173210 3.476292 2.479653 11 H 3.429884 4.157670 4.023936 2.764083 2.401862 12 C 2.661473 3.482942 2.791022 2.879138 2.692714 13 C 1.975083 2.434459 2.383093 2.661260 3.146787 14 H 3.183273 4.043060 2.933704 3.573967 3.216414 15 H 2.434512 2.631090 2.555792 3.482839 4.046045 16 H 2.382759 2.555339 3.122600 2.790319 3.467022 6 7 8 9 10 6 H 0.000000 7 H 2.434846 0.000000 8 H 3.055193 1.805316 0.000000 9 C 3.216672 2.480112 2.401612 0.000000 10 H 4.043319 2.632370 2.534650 1.075573 0.000000 11 H 2.911334 2.535524 3.090478 1.073679 1.805473 12 C 3.574063 3.476487 2.763567 1.374477 2.124183 13 C 3.183076 4.027343 3.429397 2.412865 3.385027 14 H 4.424096 4.043326 2.910712 2.111113 2.434601 15 H 4.042804 5.000206 4.157602 3.372061 4.251477 16 H 2.932972 4.172622 4.022999 2.705194 3.760653 11 12 13 14 15 11 H 0.000000 12 C 2.122663 0.000000 13 C 2.706498 1.404292 0.000000 14 H 3.055172 1.075859 2.131436 0.000000 15 H 3.753233 2.136089 1.076917 2.439981 0.000000 16 H 2.556613 2.132110 1.075853 3.057599 1.797619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5901823 4.0324152 2.4709049 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7492088591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= -0.000009 0.000020 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620543463 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-02 1.01D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-05 7.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-10 7.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.93D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012688235 -0.002316528 -0.001535503 2 1 -0.000010403 0.000197867 0.000172726 3 1 -0.000385579 -0.000051468 -0.000252160 4 6 -0.000054566 0.003535909 -0.000424828 5 6 -0.012509333 -0.001210795 0.002269349 6 1 -0.000044490 0.000144105 0.000013737 7 1 -0.000065578 -0.000103073 -0.000021803 8 1 0.000486297 -0.000182556 -0.000505488 9 6 0.012468820 -0.001261359 -0.002184509 10 1 0.000094480 -0.000075039 -0.000016544 11 1 -0.000496464 -0.000165491 0.000497574 12 6 0.000065028 0.003568140 0.000389372 13 6 -0.012696557 -0.002337035 0.001522840 14 1 0.000043039 0.000125936 -0.000008555 15 1 0.000005553 0.000198377 -0.000159363 16 1 0.000411516 -0.000066992 0.000243156 ------------------------------------------------------------------- Cartesian Forces: Max 0.012696557 RMS 0.003791179 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 = 0.000006084 at pt 1 Maximum DWI gradient std dev = 0.024440981 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 0.31432 # 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 -0.933463 -1.212049 0.250403 2 1 0 -1.304943 -2.121214 -0.193534 3 1 0 -0.843280 -1.281095 1.321429 4 6 0 -1.412506 0.015661 -0.277981 5 6 0 -1.020666 1.201811 0.263002 6 1 0 -1.806081 0.008131 -1.279204 7 1 0 -1.299699 2.129780 -0.202621 8 1 0 -0.799073 1.274912 1.310141 9 6 0 1.024779 1.198446 -0.263033 10 1 0 1.306799 2.125512 0.202574 11 1 0 0.803551 1.272203 -1.310211 12 6 0 1.412523 0.011016 0.278081 13 6 0 0.929340 -1.215003 -0.250442 14 1 0 1.805939 0.002161 1.279355 15 1 0 1.297841 -2.125510 0.193213 16 1 0 0.838859 -1.283461 -1.321491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077802 0.000000 3 H 1.077032 1.792776 0.000000 4 C 1.419839 2.141246 2.136283 0.000000 5 C 2.415467 3.366264 2.704913 1.361305 0.000000 6 H 2.142428 2.442116 3.058167 1.075828 2.102414 7 H 3.392224 4.251007 3.763657 2.118468 1.075077 8 H 2.706673 3.748415 2.556413 2.117580 1.072823 9 C 3.147827 4.056178 3.485439 2.709163 2.112007 10 H 4.019997 5.001278 4.180866 3.475201 2.504790 11 H 3.409434 4.148252 4.019566 2.748692 2.409922 12 C 2.645810 3.486180 2.801209 2.879239 2.708991 13 C 1.928961 2.411738 2.370091 2.645663 3.147561 14 H 3.168182 4.044219 2.943956 3.575453 3.234476 15 H 2.411721 2.631364 2.563261 3.486060 4.056034 16 H 2.370037 2.563202 3.132830 2.800942 3.484971 6 7 8 9 10 6 H 0.000000 7 H 2.432457 0.000000 8 H 3.053442 1.808280 0.000000 9 C 3.234691 2.504842 2.409806 0.000000 10 H 4.045861 2.637809 2.526841 1.075070 0.000000 11 H 2.899831 2.527025 3.071589 1.072830 1.808290 12 C 3.575551 3.475110 2.748407 1.361300 2.118483 13 C 3.168113 4.019761 3.409180 2.415368 3.392158 14 H 4.426393 4.045739 2.899471 2.102443 2.432533 15 H 4.044103 5.001139 4.148186 3.366215 4.251042 16 H 2.943757 4.180372 4.019152 2.704581 3.763354 11 12 13 14 15 11 H 0.000000 12 C 2.117572 0.000000 13 C 2.706497 1.419833 0.000000 14 H 3.053464 1.075827 2.142474 0.000000 15 H 3.748207 2.141285 1.077797 2.442305 0.000000 16 H 2.555932 2.136210 1.077041 3.058180 1.792774 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5880512 4.0302210 2.4692488 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7366356361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000007 0.000009 -0.000002 Rot= 1.000000 0.000005 -0.000048 0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623960636 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 9.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-03 1.43D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-05 7.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.78D-10 7.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-12 4.00D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022888851 -0.003831058 -0.003356319 2 1 0.000089693 0.000254315 0.000253603 3 1 -0.000527755 -0.000126732 -0.000221646 4 6 0.000005261 0.005633422 -0.000722646 5 6 -0.022668591 -0.001847196 0.003955181 6 1 -0.000160180 0.000215350 0.000031411 7 1 -0.000350141 -0.000017291 0.000009715 8 1 0.000829310 -0.000262102 -0.000670049 9 6 0.022645698 -0.001923296 -0.003947794 10 1 0.000354562 -0.000014970 -0.000008798 11 1 -0.000833222 -0.000259234 0.000676120 12 6 0.000010321 0.005626172 0.000709940 13 6 -0.022889772 -0.003779006 0.003345348 14 1 0.000161941 0.000213366 -0.000033592 15 1 -0.000087909 0.000253466 -0.000247591 16 1 0.000531933 -0.000135207 0.000227117 ------------------------------------------------------------------- Cartesian Forces: Max 0.022889772 RMS 0.006819838 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 = 0.000017047 at pt 18 Maximum DWI gradient std dev = 0.017255778 at pt 24 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 0.62852 # 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 -0.910373 -1.215742 0.246741 2 1 0 -1.303785 -2.119678 -0.191166 3 1 0 -0.848544 -1.282689 1.321142 4 6 0 -1.412428 0.021247 -0.278691 5 6 0 -1.043603 1.199907 0.266705 6 1 0 -1.808532 0.010309 -1.278832 7 1 0 -1.305530 2.130633 -0.202462 8 1 0 -0.788806 1.272238 1.305578 9 6 0 1.047698 1.196467 -0.266726 10 1 0 1.312662 2.126345 0.202414 11 1 0 0.793242 1.269572 -1.305631 12 6 0 1.412461 0.016597 0.278780 13 6 0 0.906248 -1.218639 -0.246783 14 1 0 1.808412 0.004319 1.278965 15 1 0 1.296696 -2.123969 0.190891 16 1 0 0.844149 -1.285137 -1.321198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078719 0.000000 3 H 1.078259 1.787419 0.000000 4 C 1.434670 2.145466 2.139551 0.000000 5 C 2.419403 3.361099 2.704287 1.350085 0.000000 6 H 2.153430 2.444306 3.058314 1.075779 2.094981 7 H 3.399435 4.250326 3.765763 2.113468 1.074697 8 H 2.706651 3.743065 2.555673 2.112769 1.072106 9 C 3.149039 4.065956 3.501896 2.726446 2.158263 10 H 4.014149 5.002940 4.188541 3.476926 2.532667 11 H 3.389535 4.138426 4.013656 2.734576 2.418903 12 C 2.629685 3.487479 2.808346 2.879374 2.726283 13 C 1.882469 2.387302 2.354100 2.629562 3.148802 14 H 3.153701 4.044553 2.952555 3.577763 3.253934 15 H 2.387289 2.628400 2.566568 3.487379 4.065821 16 H 2.354060 2.566525 3.138021 2.808132 3.501498 6 7 8 9 10 6 H 0.000000 7 H 2.430506 0.000000 8 H 3.051472 1.810533 0.000000 9 C 3.254132 2.532682 2.418808 0.000000 10 H 4.051364 2.649315 2.522427 1.074696 0.000000 11 H 2.890621 2.522549 3.053080 1.072108 1.810540 12 C 3.577847 3.476811 2.734324 1.350082 2.113487 13 C 3.153644 4.013920 3.389323 2.419327 3.399392 14 H 4.429971 4.051230 2.890306 2.095009 2.430581 15 H 4.044461 5.002793 4.138366 3.361058 4.250360 16 H 2.952405 4.188100 4.013311 2.704016 3.765515 11 12 13 14 15 11 H 0.000000 12 C 2.112755 0.000000 13 C 2.706496 1.434669 0.000000 14 H 3.051486 1.075777 2.153470 0.000000 15 H 3.742881 2.145495 1.078717 2.444457 0.000000 16 H 2.555263 2.139490 1.078260 3.058324 1.787414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5847522 4.0262186 2.4664038 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7150768711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000001 0.000011 0.000001 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628950367 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 8.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 7.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-10 6.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 4.19D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029368196 -0.004522028 -0.004771430 2 1 0.000289009 0.000271903 0.000264632 3 1 -0.000354759 -0.000144531 -0.000300492 4 6 0.000110228 0.006015657 -0.001195121 5 6 -0.029228076 -0.001544601 0.005344724 6 1 -0.000312118 0.000204660 0.000056372 7 1 -0.000878829 0.000034720 0.000129165 8 1 0.000920684 -0.000298379 -0.000775455 9 6 0.029211655 -0.001642636 -0.005334376 10 1 0.000880660 0.000031553 -0.000128797 11 1 -0.000924735 -0.000294526 0.000777007 12 6 -0.000093547 0.006009335 0.001181827 13 6 -0.029371238 -0.004445666 0.004770016 14 1 0.000313323 0.000202753 -0.000057766 15 1 -0.000287097 0.000272829 -0.000261066 16 1 0.000356642 -0.000151044 0.000300759 ------------------------------------------------------------------- Cartesian Forces: Max 0.029371238 RMS 0.008734067 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 = 0.000017503 at pt 28 Maximum DWI gradient std dev = 0.010888611 at pt 25 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 0.94272 # 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 -0.887301 -1.219091 0.242760 2 1 0 -1.300518 -2.118129 -0.189248 3 1 0 -0.850574 -1.283966 1.319604 4 6 0 -1.412267 0.025726 -0.279651 5 6 0 -1.066724 1.198777 0.270759 6 1 0 -1.811969 0.011716 -1.278269 7 1 0 -1.315907 2.131471 -0.200824 8 1 0 -0.780334 1.269882 1.300860 9 6 0 1.070808 1.195259 -0.270773 10 1 0 1.323054 2.127143 0.200781 11 1 0 0.784738 1.267252 -1.300903 12 6 0 1.412312 0.021072 0.279731 13 6 0 0.883173 -1.221927 -0.242803 14 1 0 1.811858 0.005709 1.278390 15 1 0 1.293443 -2.122409 0.189001 16 1 0 0.846192 -1.286462 -1.319659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079652 0.000000 3 H 1.079421 1.781828 0.000000 4 C 1.448473 2.148668 2.142057 0.000000 5 C 2.424678 3.356803 2.703850 1.341044 0.000000 6 H 2.164123 2.446178 3.058106 1.075730 2.089016 7 H 3.406866 4.249643 3.767418 2.109422 1.074430 8 H 2.706659 3.737596 2.554882 2.108383 1.071533 9 C 3.150713 4.075337 3.516754 2.744731 2.205065 10 H 4.010575 5.005755 4.196676 3.482635 2.564722 11 H 3.370536 4.128543 4.006247 2.722347 2.429552 12 C 2.612966 3.486484 2.811603 2.879441 2.744575 13 C 1.835854 2.361049 2.334704 2.612861 3.150500 14 H 3.139765 4.043703 2.958632 3.580904 3.274900 15 H 2.361042 2.621398 2.564773 3.486400 4.075212 16 H 2.334672 2.564735 3.137631 2.811422 3.516403 6 7 8 9 10 6 H 0.000000 7 H 2.429058 0.000000 8 H 3.049452 1.812244 0.000000 9 C 3.275092 2.564721 2.429469 0.000000 10 H 4.060909 2.669348 2.523749 1.074429 0.000000 11 H 2.884401 2.523838 3.036219 1.071535 1.812250 12 C 3.580983 3.482513 2.722118 1.341042 2.109440 13 C 3.139722 4.010360 3.370350 2.424619 3.406836 14 H 4.434937 4.060770 2.884111 2.089040 2.429126 15 H 4.043632 5.005613 4.128488 3.356766 4.249671 16 H 2.958514 4.196276 4.005946 2.703619 3.767205 11 12 13 14 15 11 H 0.000000 12 C 2.108368 0.000000 13 C 2.706524 1.448473 0.000000 14 H 3.049462 1.075729 2.164156 0.000000 15 H 3.737431 2.148690 1.079650 2.446305 0.000000 16 H 2.554522 2.142005 1.079422 3.058117 1.781824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5805820 4.0200700 2.4624182 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6827474410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 0.000005 0.000001 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634814890 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-02 8.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 1.29D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-05 8.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 5.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 6.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 4.32D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032033124 -0.004382802 -0.005692161 2 1 0.000572802 0.000261233 0.000221566 3 1 -0.000002526 -0.000121418 -0.000399949 4 6 0.000284500 0.005146407 -0.001618102 5 6 -0.032427785 -0.000808065 0.006276817 6 1 -0.000460420 0.000114311 0.000085069 7 1 -0.001560795 0.000070957 0.000313186 8 1 0.000773722 -0.000264071 -0.000795025 9 6 0.032415424 -0.000917548 -0.006268634 10 1 0.001562094 0.000065197 -0.000312402 11 1 -0.000776753 -0.000260438 0.000796174 12 6 -0.000270424 0.005141500 0.001606438 13 6 -0.032036980 -0.004294756 0.005692000 14 1 0.000461274 0.000112186 -0.000086279 15 1 -0.000570906 0.000263071 -0.000218834 16 1 0.000003649 -0.000125762 0.000400136 ------------------------------------------------------------------- Cartesian Forces: Max 0.032427785 RMS 0.009579837 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 = 0.000014766 at pt 33 Maximum DWI gradient std dev = 0.007886403 at pt 25 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.25690 # 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 -0.864577 -1.221956 0.238525 2 1 0 -1.294906 -2.116695 -0.187862 3 1 0 -0.849301 -1.284850 1.317036 4 6 0 -1.411983 0.029078 -0.280830 5 6 0 -1.090091 1.198305 0.275146 6 1 0 -1.816391 0.012105 -1.277469 7 1 0 -1.331760 2.132246 -0.197510 8 1 0 -0.774244 1.268113 1.296234 9 6 0 1.094167 1.194708 -0.275155 10 1 0 1.338916 2.127859 0.197474 11 1 0 0.778626 1.265513 -1.296271 12 6 0 1.412038 0.024421 0.280902 13 6 0 0.860446 -1.224728 -0.238568 14 1 0 1.816285 0.006079 1.277581 15 1 0 1.287844 -2.120958 0.187635 16 1 0 0.844927 -1.287376 -1.317091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080531 0.000000 3 H 1.080452 1.776302 0.000000 4 C 1.460983 2.150975 2.143874 0.000000 5 C 2.431021 3.353439 2.703623 1.334097 0.000000 6 H 2.174189 2.447648 3.057583 1.075697 2.084513 7 H 3.414536 4.249112 3.768708 2.106345 1.074268 8 H 2.706909 3.732367 2.554152 2.104531 1.071099 9 C 3.152905 4.084199 3.529922 2.763967 2.252515 10 H 4.009779 5.010164 4.205746 3.493008 2.601956 11 H 3.353091 4.119155 3.997984 2.712685 2.442534 12 C 2.595809 3.483054 2.810946 2.879350 2.763817 13 C 1.789785 2.333178 2.312305 2.595718 3.152711 14 H 3.126456 4.041435 2.961993 3.584813 3.297468 15 H 2.333175 2.609906 2.557735 3.482984 4.084083 16 H 2.312277 2.557697 3.131939 2.810789 3.529607 6 7 8 9 10 6 H 0.000000 7 H 2.428204 0.000000 8 H 3.047553 1.813511 0.000000 9 C 3.297655 2.601946 2.442460 0.000000 10 H 4.075271 2.699730 2.532169 1.074268 0.000000 11 H 2.881926 2.532238 3.022002 1.071102 1.813516 12 C 3.584888 3.492882 2.712471 1.334096 2.106362 13 C 3.126424 4.009579 3.352922 2.430974 3.414514 14 H 4.441244 4.075127 2.881652 2.084534 2.428264 15 H 4.041381 5.010030 4.119102 3.353405 4.249135 16 H 2.961897 4.205382 3.997713 2.703422 3.768523 11 12 13 14 15 11 H 0.000000 12 C 2.104518 0.000000 13 C 2.706794 1.460984 0.000000 14 H 3.047561 1.075696 2.174217 0.000000 15 H 3.732220 2.150994 1.080530 2.447757 0.000000 16 H 2.553834 2.143830 1.080452 3.057594 1.776298 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760246 4.0110560 2.4572231 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6375973131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640966256 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 7.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 8.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 5.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-10 5.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-12 3.92D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031442437 -0.003635271 -0.006020125 2 1 0.000842620 0.000222965 0.000152734 3 1 0.000371169 -0.000073693 -0.000466658 4 6 0.000486124 0.003728469 -0.001876371 5 6 -0.033103261 -0.000107592 0.006706285 6 1 -0.000579175 -0.000023010 0.000117790 7 1 -0.002271152 0.000076663 0.000512915 8 1 0.000471774 -0.000171420 -0.000740943 9 6 0.033094536 -0.000219708 -0.006699624 10 1 0.002272097 0.000068421 -0.000511940 11 1 -0.000473938 -0.000168723 0.000741782 12 6 -0.000476258 0.003725092 0.001866117 13 6 -0.031445207 -0.003546425 0.006020545 14 1 0.000579521 -0.000025370 -0.000118838 15 1 -0.000841022 0.000225655 -0.000150493 16 1 -0.000370266 -0.000076053 0.000466824 ------------------------------------------------------------------- Cartesian Forces: Max 0.033103261 RMS 0.009582311 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= -0.0033323834 Current lowest Hessian eigenvalue = 0.0004287697 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011633 at pt 45 Maximum DWI gradient std dev = 0.006455381 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 1.57106 # 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 -0.842682 -1.224217 0.234184 2 1 0 -1.287134 -2.115463 -0.186978 3 1 0 -0.845088 -1.285263 1.313771 4 6 0 -1.411569 0.031390 -0.282169 5 6 0 -1.113852 1.198298 0.279820 6 1 0 -1.821778 0.011281 -1.276363 7 1 0 -1.353843 2.132794 -0.192429 8 1 0 -0.770996 1.267204 1.291899 9 6 0 1.117923 1.194621 -0.279824 10 1 0 1.361006 2.128328 0.192401 11 1 0 0.775364 1.264624 -1.291930 12 6 0 1.411630 0.026731 0.282233 13 6 0 0.838550 -1.226926 -0.234226 14 1 0 1.821673 0.005233 1.276467 15 1 0 1.280082 -2.119700 0.186769 16 1 0 0.840722 -1.287803 -1.313824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.081315 1.771125 0.000000 4 C 1.472006 2.152562 2.145111 0.000000 5 C 2.438072 3.350961 2.703584 1.328962 0.000000 6 H 2.183308 2.448600 3.056754 1.075685 2.081315 7 H 3.422398 4.248784 3.769693 2.104112 1.074196 8 H 2.707596 3.727722 2.553636 2.101252 1.070795 9 C 3.155780 4.092624 3.541579 2.784141 2.300877 10 H 4.012175 5.016606 4.216270 3.508496 2.645283 11 H 3.337877 4.110937 3.989671 2.706134 2.458442 12 C 2.578585 3.477424 2.806809 2.879066 2.783996 13 C 1.745267 2.304401 2.287868 2.578506 3.155603 14 H 3.113950 4.037784 2.962834 3.589412 3.321749 15 H 2.304402 2.594283 2.546129 3.477367 4.092517 16 H 2.287842 2.546090 3.121894 2.806670 3.541294 6 7 8 9 10 6 H 0.000000 7 H 2.427900 0.000000 8 H 3.045891 1.814438 0.000000 9 C 3.321931 2.645267 2.458373 0.000000 10 H 4.095031 2.741992 2.548699 1.074196 0.000000 11 H 2.883792 2.548754 3.011214 1.070797 1.814443 12 C 3.589483 3.508369 2.705930 1.328962 2.104126 13 C 3.113929 4.011989 3.337722 2.438035 3.422383 14 H 4.448787 4.094884 2.883529 2.081333 2.427951 15 H 4.037744 5.016480 4.110883 3.350929 4.248803 16 H 2.962757 4.215938 3.989422 2.703410 3.769531 11 12 13 14 15 11 H 0.000000 12 C 2.101239 0.000000 13 C 2.707499 1.472008 0.000000 14 H 3.045898 1.075685 2.183332 0.000000 15 H 3.727592 2.152576 1.081311 2.448695 0.000000 16 H 2.553358 2.145072 1.081315 3.056765 1.771121 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5717372 3.9979996 2.4506307 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5749584292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000016 0.000001 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646974349 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 6.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 9.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-10 5.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 2.92D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028319608 -0.002564819 -0.005723673 2 1 0.001007773 0.000172838 0.000090307 3 1 0.000643353 -0.000012971 -0.000472991 4 6 0.000621765 0.002302022 -0.001930712 5 6 -0.032125842 0.000299554 0.006670489 6 1 -0.000656108 -0.000171108 0.000152421 7 1 -0.002895198 0.000038830 0.000685969 8 1 0.000107851 -0.000044794 -0.000639993 9 6 0.032119533 0.000190568 -0.006665040 10 1 0.002895737 0.000028478 -0.000684930 11 1 -0.000109189 -0.000043365 0.000640636 12 6 -0.000615984 0.002299844 0.001921756 13 6 -0.028320211 -0.002483674 0.005724330 14 1 0.000655922 -0.000173622 -0.000153324 15 1 -0.001006568 0.000176051 -0.000088397 16 1 -0.000642441 -0.000013833 0.000473153 ------------------------------------------------------------------- Cartesian Forces: Max 0.032125842 RMS 0.008986990 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 = 0.000008719 at pt 33 Maximum DWI gradient std dev = 0.005515995 at pt 71 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 1.88520 # 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 -0.822264 -1.225777 0.229973 2 1 0 -1.277834 -2.114440 -0.186433 3 1 0 -0.838692 -1.285097 1.310221 4 6 0 -1.411084 0.032800 -0.283596 5 6 0 -1.138268 1.198528 0.284723 6 1 0 -1.828112 0.009116 -1.274880 7 1 0 -1.382752 2.132831 -0.185593 8 1 0 -0.770956 1.267393 1.287987 9 6 0 1.142333 1.194767 -0.284723 10 1 0 1.389918 2.128262 0.185575 11 1 0 0.775314 1.264822 -1.288014 12 6 0 1.411148 0.028140 0.283654 13 6 0 0.818133 -1.228428 -0.230015 14 1 0 1.828003 0.003044 1.274976 15 1 0 1.270791 -2.118647 0.186240 16 1 0 0.834335 -1.287641 -1.310273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081970 0.000000 3 H 1.082000 1.766530 0.000000 4 C 1.481378 2.153563 2.145865 0.000000 5 C 2.445427 3.349212 2.703661 1.325268 0.000000 6 H 2.191181 2.448880 3.055599 1.075694 2.079170 7 H 3.430319 4.248566 3.770370 2.102507 1.074193 8 H 2.708860 3.723927 2.553485 2.098537 1.070607 9 C 3.159682 4.100942 3.552188 2.805372 2.350622 10 H 4.018121 5.025515 4.228776 3.529404 2.695544 11 H 3.325602 4.104669 3.982202 2.703160 2.477840 12 C 2.561898 3.470195 2.800038 2.878679 2.805233 13 C 1.703672 2.275960 2.262876 2.561831 3.159521 14 H 3.102572 4.033073 2.961725 3.594679 3.347916 15 H 2.275963 2.575731 2.531415 3.470148 4.100843 16 H 2.262853 2.531377 3.109022 2.799917 3.551930 6 7 8 9 10 6 H 0.000000 7 H 2.427974 0.000000 8 H 3.044524 1.815135 0.000000 9 C 3.348093 2.695523 2.477775 0.000000 10 H 4.120610 2.797406 2.574060 1.074193 0.000000 11 H 2.890467 2.574106 3.004454 1.070609 1.815139 12 C 3.594746 3.529277 2.702964 1.325268 2.102518 13 C 3.102559 4.017951 3.325456 2.445399 3.430309 14 H 4.457464 4.120461 2.890214 2.079185 2.428016 15 H 4.033045 5.025397 4.104613 3.349183 4.248580 16 H 2.961664 4.228475 3.981973 2.703510 3.770229 11 12 13 14 15 11 H 0.000000 12 C 2.098526 0.000000 13 C 2.708781 1.481380 0.000000 14 H 3.044529 1.075694 2.191201 0.000000 15 H 3.723814 2.153575 1.081969 2.448961 0.000000 16 H 2.553242 2.145832 1.082001 3.055611 1.766527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684363 3.9791573 2.4422603 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4834420000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000032 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652550143 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 6.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 9.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-12 2.70D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023417132 -0.001419671 -0.004861515 2 1 0.001018249 0.000127804 0.000056552 3 1 0.000754953 0.000053422 -0.000417156 4 6 0.000575900 0.001144328 -0.001800481 5 6 -0.030167631 0.000376487 0.006262012 6 1 -0.000689241 -0.000300243 0.000183457 7 1 -0.003348409 -0.000046911 0.000805029 8 1 -0.000248580 0.000088683 -0.000518705 9 6 0.030162471 0.000274069 -0.006257543 10 1 0.003348429 -0.000058748 -0.000804013 11 1 0.000247983 0.000088791 0.000519206 12 6 -0.000573237 0.001142635 0.001792759 13 6 -0.023415270 -0.001352321 0.004862217 14 1 0.000688594 -0.000302800 -0.000184230 15 1 -0.001017409 0.000131045 -0.000054900 16 1 -0.000753935 0.000053430 0.000417312 ------------------------------------------------------------------- Cartesian Forces: Max 0.030167631 RMS 0.008017090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006375 at pt 33 Maximum DWI gradient std dev = 0.005025568 at pt 36 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 2.19928 # 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 -0.804156 -1.226567 0.226209 2 1 0 -1.268042 -2.113555 -0.185934 3 1 0 -0.831159 -1.284198 1.306852 4 6 0 -1.410700 0.033464 -0.285033 5 6 0 -1.163644 1.198775 0.289790 6 1 0 -1.835372 0.005563 -1.272982 7 1 0 -1.418827 2.131965 -0.177137 8 1 0 -0.774467 1.268864 1.284596 9 6 0 1.167705 1.194928 -0.289787 10 1 0 1.425991 2.127270 0.177130 11 1 0 0.778822 1.266290 -1.284619 12 6 0 1.410766 0.028801 0.285086 13 6 0 0.800028 -1.229166 -0.226250 14 1 0 1.835254 -0.000535 1.273071 15 1 0 1.261006 -2.117732 0.185756 16 1 0 0.826813 -1.286740 -1.306902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082497 0.000000 3 H 1.082516 1.762700 0.000000 4 C 1.488940 2.154034 2.146206 0.000000 5 C 2.452664 3.347946 2.703722 1.322653 0.000000 6 H 2.197526 2.448305 3.054090 1.075716 2.077794 7 H 3.438059 4.248206 3.770643 2.101289 1.074236 8 H 2.710764 3.721133 2.553788 2.096365 1.070519 9 C 3.165143 4.109710 3.562412 2.827932 2.402314 10 H 4.027926 5.037284 4.243714 3.555901 2.753362 11 H 3.317040 4.101234 3.976525 2.704263 2.501299 12 C 2.546624 3.462306 2.791810 2.878494 2.827799 13 C 1.666773 2.249596 2.239241 2.546568 3.164996 14 H 3.092825 4.027903 2.959509 3.600704 3.376178 15 H 2.249601 2.556219 2.515708 3.462268 4.109619 16 H 2.239221 2.515673 3.095253 2.791705 3.562181 6 7 8 9 10 6 H 0.000000 7 H 2.428162 0.000000 8 H 3.043461 1.815712 0.000000 9 C 3.376349 2.753339 2.501236 0.000000 10 H 4.152222 2.866795 2.608707 1.074236 0.000000 11 H 2.902339 2.608748 3.002262 1.070521 1.815716 12 C 3.600767 3.555776 2.704074 1.322652 2.101299 13 C 3.092820 4.027770 3.316902 2.452643 3.438053 14 H 4.467204 4.152072 2.902094 2.077806 2.428196 15 H 4.027884 5.037174 4.101174 3.347919 4.248215 16 H 2.959464 4.243443 3.976314 2.703592 3.770521 11 12 13 14 15 11 H 0.000000 12 C 2.096355 0.000000 13 C 2.710700 1.488942 0.000000 14 H 3.043464 1.075716 2.197542 0.000000 15 H 3.721036 2.154042 1.082497 2.448374 0.000000 16 H 2.553578 2.146177 1.082516 3.054102 1.762697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668091 3.9522931 2.4315260 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3422794613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657528071 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 5.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-03 9.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.76D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017592964 -0.000389388 -0.003606902 2 1 0.000877930 0.000097429 0.000059324 3 1 0.000710928 0.000119833 -0.000315433 4 6 0.000252235 0.000342480 -0.001534817 5 6 -0.027684703 0.000217192 0.005590886 6 1 -0.000683255 -0.000390797 0.000203509 7 1 -0.003578247 -0.000172178 0.000857844 8 1 -0.000555686 0.000204951 -0.000395662 9 6 0.027679793 0.000123208 -0.005587227 10 1 0.003577654 -0.000184713 -0.000856910 11 1 0.000555697 0.000203859 0.000396056 12 6 -0.000251519 0.000340255 0.001528281 13 6 -0.017588925 -0.000339175 0.003607541 14 1 0.000682284 -0.000393290 -0.000204164 15 1 -0.000877361 0.000100211 -0.000057901 16 1 -0.000709788 0.000120126 0.000315577 ------------------------------------------------------------------- Cartesian Forces: Max 0.027684703 RMS 0.006888479 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 = 0.000004345 at pt 33 Maximum DWI gradient std dev = 0.004925999 at pt 36 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 2.51327 # 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 -0.789264 -1.226555 0.223240 2 1 0 -1.259044 -2.112694 -0.185089 3 1 0 -0.823661 -1.282386 1.304132 4 6 0 -1.410739 0.033534 -0.286392 5 6 0 -1.190167 1.198855 0.294919 6 1 0 -1.843489 0.000701 -1.270704 7 1 0 -1.461759 2.129781 -0.167398 8 1 0 -0.781844 1.271691 1.281816 9 6 0 1.194223 1.194918 -0.294912 10 1 0 1.468915 2.124936 0.167401 11 1 0 0.786201 1.269101 -1.281836 12 6 0 1.410804 0.028869 0.286438 13 6 0 0.785140 -1.229112 -0.223281 14 1 0 1.843360 -0.005426 1.270786 15 1 0 1.252012 -2.116842 0.184927 16 1 0 0.819329 -1.284926 -1.304180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082898 0.000000 3 H 1.082879 1.759758 0.000000 4 C 1.494584 2.153966 2.146176 0.000000 5 C 2.459365 3.346865 2.703589 1.320813 0.000000 6 H 2.202140 2.446748 3.052236 1.075743 2.076915 7 H 3.445264 4.247352 3.770339 2.100241 1.074301 8 H 2.713277 3.719354 2.554517 2.094712 1.070513 9 C 3.172733 4.119573 3.572931 2.852141 2.456264 10 H 4.041656 5.052080 4.261210 3.587798 2.818617 11 H 3.312951 4.101514 3.973534 2.709996 2.529253 12 C 2.533848 3.454956 2.783510 2.879107 2.852015 13 C 1.636501 2.227300 2.219025 2.533800 3.172600 14 H 3.085323 4.023066 2.957151 3.607697 3.406595 15 H 2.227305 2.538175 2.501471 3.454924 4.119488 16 H 2.219007 2.501440 3.082647 2.783421 3.572724 6 7 8 9 10 6 H 0.000000 7 H 2.428164 0.000000 8 H 3.042674 1.816266 0.000000 9 C 3.406761 2.818594 2.529191 0.000000 10 H 4.189575 2.949740 2.652520 1.074301 0.000000 11 H 2.919629 2.652559 3.005176 1.070515 1.816270 12 C 3.607757 3.587676 2.709814 1.320812 2.100248 13 C 3.085325 4.041515 3.312820 2.459350 3.445260 14 H 4.477953 4.189427 2.919391 2.076925 2.428191 15 H 4.023056 5.051979 4.101450 3.346840 4.247356 16 H 2.957120 4.260970 3.973339 2.703478 3.770235 11 12 13 14 15 11 H 0.000000 12 C 2.094704 0.000000 13 C 2.713228 1.494585 0.000000 14 H 3.042677 1.075743 2.202152 0.000000 15 H 3.719272 2.153972 1.082898 2.446806 0.000000 16 H 2.554339 2.146151 1.082879 3.052247 1.759755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674210 3.9152826 2.4177966 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1245340198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000066 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661861709 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 5.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 9.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-10 4.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-12 2.97D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011888526 0.000400840 -0.002245879 2 1 0.000644642 0.000081775 0.000092115 3 1 0.000566979 0.000179633 -0.000196588 4 6 -0.000371568 -0.000124768 -0.001194526 5 6 -0.024986070 -0.000040189 0.004768432 6 1 -0.000647768 -0.000434403 0.000206399 7 1 -0.003567350 -0.000313691 0.000844668 8 1 -0.000791452 0.000285846 -0.000281871 9 6 0.024981005 -0.000124953 -0.004765461 10 1 0.003566131 -0.000326086 -0.000843856 11 1 0.000791895 0.000283778 0.000282183 12 6 0.000371353 -0.000128609 0.001189126 13 6 -0.011882965 0.000433948 0.002246408 14 1 0.000646632 -0.000436744 -0.000206947 15 1 -0.000644245 0.000083796 -0.000090917 16 1 -0.000565745 0.000179828 0.000196713 ------------------------------------------------------------------- Cartesian Forces: Max 0.024986070 RMS 0.005812244 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 = 0.000002431 at pt 33 Maximum DWI gradient std dev = 0.005024561 at pt 36 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 = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 2.82714 # 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 -0.778141 -1.225785 0.221315 2 1 0 -1.251931 -2.111757 -0.183508 3 1 0 -0.817162 -1.279538 1.302397 4 6 0 -1.411636 0.033171 -0.287573 5 6 0 -1.217698 1.198647 0.299940 6 1 0 -1.852297 -0.005212 -1.268195 7 1 0 -1.510051 2.126006 -0.156983 8 1 0 -0.793194 1.275741 1.279728 9 6 0 1.221748 1.194617 -0.299929 10 1 0 1.517191 2.120994 0.156997 11 1 0 0.797558 1.273119 -1.279744 12 6 0 1.411701 0.028500 0.287613 13 6 0 0.774024 -1.228311 -0.221355 14 1 0 1.852152 -0.011371 1.268270 15 1 0 1.244904 -2.115883 0.183361 16 1 0 0.812848 -1.282077 -1.302444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083192 0.000000 3 H 1.083121 1.757705 0.000000 4 C 1.498417 2.153381 2.145834 0.000000 5 C 2.465210 3.345694 2.703100 1.319514 0.000000 6 H 2.205051 2.444283 3.050139 1.075767 2.076304 7 H 3.451565 4.245699 3.769298 2.099213 1.074357 8 H 2.716265 3.718419 2.555491 2.093534 1.070576 9 C 3.182702 4.130950 3.584138 2.878162 2.512121 10 H 4.058770 5.069533 4.280743 3.624179 2.889770 11 H 3.313688 4.106036 3.973768 2.720738 2.561680 12 C 2.524486 3.449288 2.776433 2.881334 2.878043 13 C 1.614056 2.210521 2.203706 2.524446 3.182582 14 H 3.080479 4.019280 2.955444 3.615929 3.438864 15 H 2.210525 2.523647 2.490749 3.449262 4.130872 16 H 2.203691 2.490723 3.072806 2.776359 3.583956 6 7 8 9 10 6 H 0.000000 7 H 2.427759 0.000000 8 H 3.042113 1.816858 0.000000 9 C 3.439023 2.889748 2.561619 0.000000 10 H 4.231474 3.043485 2.704229 1.074357 0.000000 11 H 2.942107 2.704268 3.013536 1.070578 1.816862 12 C 3.615986 3.624062 2.720563 1.319514 2.099219 13 C 3.080488 4.058643 3.313563 2.465200 3.451564 14 H 4.489614 4.231328 2.941877 2.076311 2.427778 15 H 4.019278 5.069440 4.105968 3.345671 4.245699 16 H 2.955427 4.280533 3.973589 2.703007 3.769211 11 12 13 14 15 11 H 0.000000 12 C 2.093527 0.000000 13 C 2.716228 1.498417 0.000000 14 H 3.042115 1.075767 2.205059 0.000000 15 H 3.718350 2.153385 1.083193 2.444330 0.000000 16 H 2.555343 2.145814 1.083121 3.050150 1.757703 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705739 3.8674054 2.4007834 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8105892488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665605609 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 8.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 4.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 4.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.13D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007297797 0.000911369 -0.001084293 2 1 0.000407509 0.000074391 0.000138208 3 1 0.000402177 0.000225556 -0.000092140 4 6 -0.001192073 -0.000344275 -0.000843508 5 6 -0.022296781 -0.000279975 0.003907246 6 1 -0.000595965 -0.000435793 0.000191071 7 1 -0.003347059 -0.000435339 0.000775967 8 1 -0.000946992 0.000322899 -0.000184610 9 6 0.022291561 -0.000355538 -0.003904865 10 1 0.003345332 -0.000446878 -0.000775293 11 1 0.000947672 0.000320138 0.000184860 12 6 0.001191587 -0.000350463 0.000839163 13 6 -0.007291458 0.000930671 0.001084711 14 1 0.000594807 -0.000437934 -0.000191524 15 1 -0.000407210 0.000075633 -0.000137232 16 1 -0.000400904 0.000225538 0.000092240 ------------------------------------------------------------------- Cartesian Forces: Max 0.022296781 RMS 0.004932444 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 = 0.000000852 at pt 33 Maximum DWI gradient std dev = 0.005248594 at pt 36 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 = 0.31386 NET REACTION COORDINATE UP TO THIS POINT = 3.14100 # 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 -0.770508 -1.224372 0.220435 2 1 0 -1.247011 -2.110723 -0.180948 3 1 0 -0.811995 -1.275662 1.301707 4 6 0 -1.413778 0.032518 -0.288502 5 6 0 -1.245834 1.198116 0.304662 6 1 0 -1.861563 -0.011811 -1.265665 7 1 0 -1.561226 2.120683 -0.146651 8 1 0 -0.808224 1.280652 1.278352 9 6 0 1.249877 1.193991 -0.304649 10 1 0 1.568343 2.115496 0.146675 11 1 0 0.812599 1.277985 -1.278365 12 6 0 1.413841 0.027837 0.288537 13 6 0 0.766400 -1.226879 -0.220475 14 1 0 1.861401 -0.018003 1.265734 15 1 0 1.239987 -2.114834 0.180815 16 1 0 0.807701 -1.278203 -1.301752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083412 0.000000 3 H 1.083282 1.756369 0.000000 4 C 1.500861 2.152408 2.145283 0.000000 5 C 2.470117 3.344284 2.702202 1.318586 0.000000 6 H 2.206626 2.441254 3.048001 1.075790 2.075806 7 H 3.456788 4.243196 3.767526 2.098165 1.074377 8 H 2.719513 3.717999 2.556423 2.092741 1.070695 9 C 3.194706 4.143777 3.595954 2.905914 2.569018 10 H 4.078036 5.088662 4.301170 3.663499 2.964142 11 H 3.318798 4.114567 3.977084 2.736379 2.597980 12 C 2.518739 3.445866 2.771277 2.885901 2.905802 13 C 1.598903 2.199219 2.193342 2.518706 3.194597 14 H 3.078135 4.016788 2.954665 3.625603 3.472393 15 H 2.199223 2.513175 2.484198 3.445844 4.143704 16 H 2.193330 2.484177 3.066174 2.771215 3.595793 6 7 8 9 10 6 H 0.000000 7 H 2.426917 0.000000 8 H 3.041711 1.817498 0.000000 9 C 3.472545 2.964123 2.597919 0.000000 10 H 4.276026 3.143290 2.761472 1.074377 0.000000 11 H 2.968986 2.761514 3.027189 1.070696 1.817501 12 C 3.625657 3.663389 2.736211 1.318585 2.098169 13 C 3.078149 4.077924 3.318679 2.470110 3.456787 14 H 4.502053 4.275885 2.968764 2.075811 2.426931 15 H 4.016793 5.088579 4.114496 3.344262 4.243191 16 H 2.954661 4.300989 3.976920 2.702125 3.767454 11 12 13 14 15 11 H 0.000000 12 C 2.092736 0.000000 13 C 2.719487 1.500862 0.000000 14 H 3.041712 1.075790 2.206632 0.000000 15 H 3.717941 2.152410 1.083413 2.441291 0.000000 16 H 2.556300 2.145266 1.083283 3.048011 1.756367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762293 3.8101852 2.3808325 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4030098851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000091 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668859560 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 8.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.23D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004254638 0.001195791 -0.000279433 2 1 0.000235098 0.000068258 0.000180771 3 1 0.000276238 0.000253977 -0.000019738 4 6 -0.002007239 -0.000429611 -0.000534185 5 6 -0.019765713 -0.000452300 0.003105064 6 1 -0.000539755 -0.000411138 0.000163641 7 1 -0.002996404 -0.000506084 0.000670378 8 1 -0.001026212 0.000321133 -0.000109344 9 6 0.019760506 -0.000519222 -0.003103188 10 1 0.002994394 -0.000516337 -0.000669842 11 1 0.001026962 0.000317963 0.000109545 12 6 0.002006740 -0.000438195 0.000530777 13 6 -0.004248075 0.001206071 0.000279758 14 1 0.000538661 -0.000413067 -0.000164010 15 1 -0.000234859 0.000068930 -0.000180003 16 1 -0.000274979 0.000253830 0.000019811 ------------------------------------------------------------------- Cartesian Forces: Max 0.019765713 RMS 0.004262819 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 = 0.000000100 at pt 79 Maximum DWI gradient std dev = 0.005695796 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 3.45498 # 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 -0.765418 -1.222433 0.220410 2 1 0 -1.243760 -2.109643 -0.177349 3 1 0 -0.807833 -1.270866 1.301895 4 6 0 -1.417332 0.031663 -0.289154 5 6 0 -1.274208 1.197288 0.308954 6 1 0 -1.871097 -0.018815 -1.263285 7 1 0 -1.612965 2.114124 -0.137021 8 1 0 -0.826361 1.285996 1.277614 9 6 0 1.278243 1.193067 -0.308938 10 1 0 1.620055 2.108760 0.137053 11 1 0 0.830748 1.283273 -1.277624 12 6 0 1.417395 0.026968 0.289185 13 6 0 0.761319 -1.224928 -0.220450 14 1 0 1.870917 -0.025042 1.263349 15 1 0 1.236740 -2.113744 0.177228 16 1 0 0.803561 -1.273411 -1.301939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083590 0.000000 3 H 1.083399 1.755489 0.000000 4 C 1.502466 2.151237 2.144647 0.000000 5 C 2.474219 3.342636 2.700967 1.317915 0.000000 6 H 2.207391 2.438108 3.046032 1.075817 2.075361 7 H 3.461026 4.240065 3.765219 2.097155 1.074355 8 H 2.722794 3.717728 2.557045 2.092214 1.070859 9 C 3.208021 4.157608 3.607972 2.935196 2.626179 10 H 4.098081 5.108347 4.321269 3.704282 3.039257 11 H 3.327223 4.126266 3.982775 2.756350 2.637322 12 C 2.516029 3.444489 2.767958 2.893125 2.935092 13 C 1.589116 2.192013 2.186751 2.516002 3.207923 14 H 3.077616 4.015269 2.954532 3.636765 3.506675 15 H 2.192016 2.505718 2.481047 3.444472 4.157541 16 H 2.186742 2.481030 3.062114 2.767908 3.607832 6 7 8 9 10 6 H 0.000000 7 H 2.425806 0.000000 8 H 3.041410 1.818168 0.000000 9 C 3.506819 3.039241 2.637260 0.000000 10 H 4.321535 3.244621 2.821838 1.074355 0.000000 11 H 2.999268 2.821883 3.045531 1.070860 1.818171 12 C 3.636817 3.704180 2.756190 1.317915 2.097158 13 C 3.077634 4.097982 3.327110 2.474214 3.461027 14 H 4.515151 4.321400 2.999055 2.075364 2.425816 15 H 4.015278 5.108272 4.126193 3.342616 4.240057 16 H 2.954539 4.321114 3.982625 2.700904 3.765161 11 12 13 14 15 11 H 0.000000 12 C 2.092211 0.000000 13 C 2.722776 1.502467 0.000000 14 H 3.041411 1.075817 2.207394 0.000000 15 H 3.717681 2.151237 1.083590 2.438138 0.000000 16 H 2.556944 2.144633 1.083399 3.046042 1.755488 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841702 3.7464772 2.3587195 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9240184721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000101 0.000000 Rot= 1.000000 0.000000 -0.000153 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671711785 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 9.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 3.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002520584 0.001346486 0.000207770 2 1 0.000140349 0.000060732 0.000212376 3 1 0.000204373 0.000267701 0.000023036 4 6 -0.002638013 -0.000466855 -0.000291279 5 6 -0.017457255 -0.000564041 0.002414757 6 1 -0.000484407 -0.000377950 0.000133311 7 1 -0.002603112 -0.000522331 0.000550286 8 1 -0.001044379 0.000295173 -0.000057213 9 6 0.017452204 -0.000623112 -0.002413306 10 1 0.002601044 -0.000531178 -0.000549874 11 1 0.001045090 0.000291834 0.000057375 12 6 0.002637499 -0.000477273 0.000288667 13 6 -0.002514067 0.001351834 -0.000207520 14 1 0.000483403 -0.000379671 -0.000133609 15 1 -0.000140152 0.000061090 -0.000211791 16 1 -0.000203161 0.000267561 -0.000022987 ------------------------------------------------------------------- Cartesian Forces: Max 0.017457255 RMS 0.003738441 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 = 0.000000455 at pt 70 Maximum DWI gradient std dev = 0.006133588 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 3.76911 # 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 -0.761875 -1.220029 0.221041 2 1 0 -1.241394 -2.108577 -0.172721 3 1 0 -0.804094 -1.265237 1.302765 4 6 0 -1.422235 0.030633 -0.289545 5 6 0 -1.302617 1.196199 0.312762 6 1 0 -1.880756 -0.026123 -1.261137 7 1 0 -1.663833 2.106686 -0.128450 8 1 0 -0.847007 1.291450 1.277390 9 6 0 1.306643 1.191881 -0.312744 10 1 0 1.670891 2.101149 0.128489 11 1 0 0.851407 1.288660 -1.277398 12 6 0 1.422296 0.025919 0.289571 13 6 0 0.757788 -1.222517 -0.221080 14 1 0 1.880556 -0.032383 1.261196 15 1 0 1.234377 -2.112673 0.172610 16 1 0 0.799847 -1.267784 -1.302808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083745 0.000000 3 H 1.083492 1.754854 0.000000 4 C 1.503638 2.150016 2.144021 0.000000 5 C 2.477695 3.340807 2.699500 1.317432 0.000000 6 H 2.207750 2.435170 3.044372 1.075851 2.074964 7 H 3.464492 4.236609 3.762631 2.096263 1.074305 8 H 2.725921 3.717330 2.557173 2.091849 1.071055 9 C 3.221957 4.171945 3.619739 2.965774 2.683191 10 H 4.117905 5.127760 4.340164 3.745559 3.113621 11 H 3.337891 4.140211 3.990027 2.779917 2.678988 12 C 2.515490 3.444566 2.765946 2.902887 2.965677 13 C 1.582673 2.187275 2.182523 2.515467 3.221870 14 H 3.078128 4.014134 2.954489 3.649273 3.541402 15 H 2.187277 2.499742 2.480073 3.444551 4.171883 16 H 2.182515 2.480059 3.059681 2.765906 3.619618 6 7 8 9 10 6 H 0.000000 7 H 2.424646 0.000000 8 H 3.041177 1.818846 0.000000 9 C 3.541539 3.113608 2.678927 0.000000 10 H 4.366983 3.344612 2.883642 1.074305 0.000000 11 H 3.032101 2.883692 3.067827 1.071057 1.818848 12 C 3.649323 3.745467 2.779764 1.317432 2.096264 13 C 3.078148 4.117817 3.337785 2.477693 3.464493 14 H 4.528761 4.366855 3.031897 2.074967 2.424653 15 H 4.014147 5.127693 4.140138 3.340788 4.236600 16 H 2.954504 4.340032 3.989890 2.699448 3.762584 11 12 13 14 15 11 H 0.000000 12 C 2.091846 0.000000 13 C 2.725910 1.503638 0.000000 14 H 3.041177 1.075851 2.207751 0.000000 15 H 3.717291 2.150016 1.083746 2.435194 0.000000 16 H 2.557090 2.144011 1.083492 3.044382 1.754854 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942264 3.6790250 2.3352554 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4009549776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674223327 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 9.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 9.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 3.30D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001609004 0.001428562 0.000497065 2 1 0.000099014 0.000053059 0.000234609 3 1 0.000172558 0.000272914 0.000047281 4 6 -0.003010019 -0.000493007 -0.000114056 5 6 -0.015379825 -0.000636409 0.001844892 6 1 -0.000429598 -0.000346034 0.000106054 7 1 -0.002226051 -0.000502305 0.000433920 8 1 -0.001020877 0.000259562 -0.000024249 9 6 0.015375007 -0.000688439 -0.001843788 10 1 0.002224073 -0.000509828 -0.000433614 11 1 0.001021500 0.000256226 0.000024382 12 6 0.003009413 -0.000504433 0.000112096 13 6 -0.001602627 0.001431533 -0.000496875 14 1 0.000428677 -0.000347552 -0.000106292 15 1 -0.000098847 0.000053282 -0.000234175 16 1 -0.000171403 0.000272869 -0.000047250 ------------------------------------------------------------------- Cartesian Forces: Max 0.015379825 RMS 0.003300828 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 = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006332656 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 4.08330 # 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 -0.759181 -1.217182 0.222215 2 1 0 -1.239329 -2.107555 -0.167030 3 1 0 -0.800278 -1.258783 1.304208 4 6 0 -1.428277 0.029419 -0.289704 5 6 0 -1.330966 1.194871 0.316076 6 1 0 -1.890380 -0.033743 -1.259248 7 1 0 -1.713186 2.098631 -0.121099 8 1 0 -0.869684 1.296836 1.277558 9 6 0 1.334984 1.190457 -0.316056 10 1 0 1.720210 2.092927 0.121144 11 1 0 0.874096 1.293972 -1.277564 12 6 0 1.428336 0.024683 0.289727 13 6 0 0.755106 -1.219666 -0.222254 14 1 0 1.890160 -0.040037 1.259301 15 1 0 1.232315 -2.111645 0.166927 16 1 0 0.796057 -1.261330 -1.304250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083890 0.000000 3 H 1.083572 1.754343 0.000000 4 C 1.504581 2.148815 2.143455 0.000000 5 C 2.480675 3.338833 2.697861 1.317087 0.000000 6 H 2.207912 2.432593 3.043083 1.075892 2.074628 7 H 3.467364 4.233043 3.759938 2.095529 1.074243 8 H 2.728781 3.716632 2.556700 2.091574 1.071273 9 C 3.236045 4.186427 3.630891 2.997384 2.739872 10 H 4.136958 5.146452 4.357346 3.786798 3.186563 11 H 3.350049 4.155747 3.998204 2.806401 2.722464 12 C 2.516349 3.445504 2.764629 2.914789 2.997296 13 C 1.578171 2.183843 2.179641 2.516331 3.235967 14 H 3.078998 4.012824 2.953949 3.662822 3.576357 15 H 2.183844 2.494106 2.480366 3.445492 4.186371 16 H 2.179635 2.480355 3.058160 2.764597 3.630786 6 7 8 9 10 6 H 0.000000 7 H 2.423592 0.000000 8 H 3.040994 1.819509 0.000000 9 C 3.576485 3.186554 2.722404 0.000000 10 H 4.411867 3.441936 2.945948 1.074243 0.000000 11 H 3.066838 2.946001 3.093449 1.071274 1.819512 12 C 3.662869 3.786714 2.806257 1.317086 2.095530 13 C 3.079021 4.136882 3.349949 2.480674 3.467365 14 H 4.542644 4.411747 3.066643 2.074629 2.423597 15 H 4.012840 5.146394 4.155676 3.338816 4.233033 16 H 2.953971 4.357234 3.998079 2.697818 3.759900 11 12 13 14 15 11 H 0.000000 12 C 2.091572 0.000000 13 C 2.728774 1.504581 0.000000 14 H 3.040995 1.075893 2.207912 0.000000 15 H 3.716598 2.148814 1.083890 2.432612 0.000000 16 H 2.556632 2.143447 1.083572 3.043092 1.754343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063166 3.6098754 2.3110960 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8566613035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676437663 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-03 9.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 9.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.30D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001132140 0.001467420 0.000686152 2 1 0.000083367 0.000046936 0.000251819 3 1 0.000162618 0.000274629 0.000061961 4 6 -0.003137947 -0.000513780 0.000010034 5 6 -0.013521721 -0.000682363 0.001383293 6 1 -0.000373635 -0.000317645 0.000083310 7 1 -0.001890829 -0.000465538 0.000330819 8 1 -0.000972847 0.000223401 -0.000004547 9 6 0.013517172 -0.000728103 -0.001382466 10 1 0.001889012 -0.000471899 -0.000330601 11 1 0.000973372 0.000220174 0.000004658 12 6 0.003137200 -0.000525428 -0.000011475 13 6 -0.001125955 0.001469331 -0.000686009 14 1 0.000372786 -0.000318960 -0.000083499 15 1 -0.000083220 0.000047114 -0.000251504 16 1 -0.000161514 0.000274710 -0.000061943 ------------------------------------------------------------------- Cartesian Forces: Max 0.013521721 RMS 0.002919221 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 = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006342035 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.39754 # 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 -0.756925 -1.213904 0.223911 2 1 0 -1.237276 -2.106576 -0.160169 3 1 0 -0.796036 -1.251444 1.306198 4 6 0 -1.435191 0.028009 -0.289662 5 6 0 -1.359211 1.193316 0.318909 6 1 0 -1.899756 -0.041709 -1.257631 7 1 0 -1.760837 2.090118 -0.115029 8 1 0 -0.894060 1.302087 1.278034 9 6 0 1.363218 1.188806 -0.318887 10 1 0 1.767827 2.084253 0.115079 11 1 0 0.898485 1.299141 -1.278037 12 6 0 1.435247 0.023248 0.289682 13 6 0 0.752864 -1.216384 -0.223949 14 1 0 1.899515 -0.048037 1.257680 15 1 0 1.230265 -2.110662 0.160073 16 1 0 0.791844 -1.253987 -1.306239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.083644 1.753903 0.000000 4 C 1.505374 2.147648 2.142963 0.000000 5 C 2.483240 3.336716 2.696064 1.316841 0.000000 6 H 2.207956 2.430428 3.042182 1.075939 2.074356 7 H 3.469766 4.229467 3.757228 2.094954 1.074178 8 H 2.731335 3.715536 2.555567 2.091355 1.071502 9 C 3.250024 4.200870 3.641167 3.029753 2.796145 10 H 4.155004 5.164247 4.372531 3.827699 3.257864 11 H 3.363276 4.172531 4.006888 2.835262 2.767422 12 C 2.518033 3.446868 2.763470 2.928324 3.029672 13 C 1.574817 2.181093 2.177537 2.518019 3.249955 14 H 3.079707 4.010902 2.952378 3.676998 3.611307 15 H 2.181095 2.488238 2.481481 3.446858 4.200819 16 H 2.177533 2.481473 3.057154 2.763445 3.641076 6 7 8 9 10 6 H 0.000000 7 H 2.422710 0.000000 8 H 3.040856 1.820143 0.000000 9 C 3.611428 3.257859 2.767363 0.000000 10 H 4.455918 3.536164 3.008304 1.074178 0.000000 11 H 3.102974 3.008360 3.121975 1.071503 1.820144 12 C 3.677043 3.827623 2.835127 1.316841 2.094955 13 C 3.079732 4.154938 3.363184 2.483241 3.469768 14 H 4.556455 4.455806 3.102790 2.074357 2.422713 15 H 4.010920 5.164196 4.172463 3.336700 4.229457 16 H 2.952404 4.372436 4.006775 2.696029 3.757197 11 12 13 14 15 11 H 0.000000 12 C 2.091354 0.000000 13 C 2.731331 1.505374 0.000000 14 H 3.040856 1.075939 2.207955 0.000000 15 H 3.715507 2.147647 1.084029 2.430444 0.000000 16 H 2.555510 2.142956 1.083644 3.042191 1.753903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203723 3.5404225 2.2867179 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3071960577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678389636 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 9.44D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 9.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.29D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000869648 0.001469237 0.000826976 2 1 0.000076624 0.000042926 0.000266819 3 1 0.000162582 0.000275042 0.000071541 4 6 -0.003076625 -0.000525158 0.000095665 5 6 -0.011867148 -0.000707463 0.001013206 6 1 -0.000315913 -0.000291810 0.000064349 7 1 -0.001602421 -0.000423845 0.000243515 8 1 -0.000912840 0.000190622 0.000006950 9 6 0.011862889 -0.000747598 -0.001012594 10 1 0.001600785 -0.000429217 -0.000243367 11 1 0.000913275 0.000187565 -0.000006857 12 6 0.003075739 -0.000536417 -0.000096709 13 6 -0.000863715 0.001470698 -0.000826870 14 1 0.000315128 -0.000292921 -0.000064499 15 1 -0.000076487 0.000043092 -0.000266594 16 1 -0.000161521 0.000275245 -0.000071532 ------------------------------------------------------------------- Cartesian Forces: Max 0.011867148 RMS 0.002579849 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 = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006286647 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.71179 # 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 -0.754880 -1.210217 0.226154 2 1 0 -1.235147 -2.105629 -0.151984 3 1 0 -0.791132 -1.243129 1.308758 4 6 0 -1.442709 0.026400 -0.289443 5 6 0 -1.387326 1.191547 0.321278 6 1 0 -1.908616 -0.050037 -1.256313 7 1 0 -1.806791 2.081231 -0.110269 8 1 0 -0.919941 1.307191 1.278772 9 6 0 1.391323 1.186942 -0.321255 10 1 0 1.813744 2.075212 0.110322 11 1 0 0.924377 1.304159 -1.278773 12 6 0 1.442761 0.021612 0.289460 13 6 0 0.750834 -1.212692 -0.226192 14 1 0 1.908352 -0.056396 1.256358 15 1 0 1.228138 -2.109710 0.151894 16 1 0 0.786971 -1.245665 -1.308799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084163 0.000000 3 H 1.083711 1.753518 0.000000 4 C 1.506044 2.146515 2.142546 0.000000 5 C 2.485459 3.334443 2.694107 1.316668 0.000000 6 H 2.207902 2.428695 3.041682 1.075989 2.074143 7 H 3.471790 4.225910 3.754540 2.094514 1.074114 8 H 2.733604 3.713996 2.553748 2.091174 1.071736 9 C 3.263773 4.215213 3.650384 3.062614 2.851975 10 H 4.171964 5.181117 4.385546 3.868065 3.327494 11 H 3.377395 4.190448 4.015840 2.866101 2.813684 12 C 2.520126 3.448365 2.762032 2.942973 3.062541 13 C 1.572195 2.178752 2.175927 2.520115 3.263712 14 H 3.079843 4.008038 2.949288 3.691337 3.645989 15 H 2.178753 2.481961 2.483294 3.448357 4.215168 16 H 2.175923 2.483288 3.056472 2.762012 3.650304 6 7 8 9 10 6 H 0.000000 7 H 2.422002 0.000000 8 H 3.040758 1.820735 0.000000 9 C 3.646101 3.327492 2.813626 0.000000 10 H 4.498927 3.627254 3.070532 1.074114 0.000000 11 H 3.140096 3.070590 3.153182 1.071736 1.820736 12 C 3.691379 3.867997 2.865975 1.316667 2.094514 13 C 3.079868 4.171908 3.377310 2.485460 3.471791 14 H 4.569771 4.498823 3.139923 2.074144 2.422004 15 H 4.008058 5.181072 4.190383 3.334428 4.225900 16 H 2.949317 4.385466 4.015737 2.694079 3.754515 11 12 13 14 15 11 H 0.000000 12 C 2.091173 0.000000 13 C 2.733603 1.506044 0.000000 14 H 3.040758 1.075989 2.207901 0.000000 15 H 3.713971 2.146513 1.084163 2.428709 0.000000 16 H 2.553700 2.142541 1.083711 3.041691 1.753518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362854 3.4716089 2.2624578 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7630639076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680109243 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 9.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-05 9.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.27D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000715137 0.001437800 0.000939533 2 1 0.000071878 0.000040918 0.000280140 3 1 0.000166208 0.000274325 0.000077461 4 6 -0.002886529 -0.000523850 0.000155431 5 6 -0.010399489 -0.000715479 0.000719077 6 1 -0.000257276 -0.000267212 0.000048308 7 1 -0.001357131 -0.000382522 0.000171112 8 1 -0.000848891 0.000162102 0.000013602 9 6 0.010395533 -0.000750631 -0.000718627 10 1 0.001355675 -0.000387061 -0.000171017 11 1 0.000849248 0.000159243 -0.000013522 12 6 0.002885536 -0.000534312 -0.000156183 13 6 -0.000709522 0.001439086 -0.000939450 14 1 0.000256551 -0.000268119 -0.000048428 15 1 -0.000071745 0.000041081 -0.000279980 16 1 -0.000165183 0.000274632 -0.000077457 ------------------------------------------------------------------- Cartesian Forces: Max 0.010399489 RMS 0.002276267 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 = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006255657 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.02605 # 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 -0.752910 -1.206152 0.228989 2 1 0 -1.232946 -2.104700 -0.142315 3 1 0 -0.785400 -1.233755 1.311925 4 6 0 -1.450579 0.024598 -0.289059 5 6 0 -1.415296 1.189575 0.323209 6 1 0 -1.916666 -0.058714 -1.255333 7 1 0 -1.851106 2.072024 -0.106838 8 1 0 -0.947225 1.312160 1.279764 9 6 0 1.419282 1.184875 -0.323184 10 1 0 1.858023 2.065856 0.106894 11 1 0 0.951672 1.309036 -1.279763 12 6 0 1.450627 0.019781 0.289075 13 6 0 0.748879 -1.208624 -0.229027 14 1 0 1.916379 -0.065101 1.255374 15 1 0 1.225940 -2.108775 0.142229 16 1 0 0.781274 -1.236278 -1.311964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 H 1.083775 1.753185 0.000000 4 C 1.506605 2.145415 2.142210 0.000000 5 C 2.487396 3.331998 2.691998 1.316544 0.000000 6 H 2.207749 2.427415 3.041595 1.076041 2.073980 7 H 3.473507 4.222370 3.751905 2.094178 1.074052 8 H 2.735650 3.711992 2.551256 2.091025 1.071968 9 C 3.277243 4.229460 3.658412 3.095724 2.907349 10 H 4.187829 5.197089 4.396273 3.907731 3.395479 11 H 3.392360 4.209506 4.024928 2.898635 2.861176 12 C 2.522320 3.449794 2.759962 2.958252 3.095658 13 C 1.570082 2.176718 2.174667 2.522311 3.277190 14 H 3.079053 4.003966 2.944242 3.705364 3.680109 15 H 2.176719 2.475298 2.485827 3.449789 4.229420 16 H 2.174665 2.485823 3.056022 2.759947 3.658343 6 7 8 9 10 6 H 0.000000 7 H 2.421443 0.000000 8 H 3.040696 1.821280 0.000000 9 C 3.680213 3.395479 2.861119 0.000000 10 H 4.540676 3.715287 3.132587 1.074052 0.000000 11 H 3.177846 3.132646 3.187005 1.071969 1.821281 12 C 3.705405 3.907671 2.898518 1.316544 2.094179 13 C 3.079079 4.187781 3.392282 2.487397 3.473509 14 H 4.582132 4.540581 3.177684 2.073980 2.421444 15 H 4.003986 5.197050 4.209446 3.331985 4.222360 16 H 2.944274 4.396205 4.024836 2.691974 3.751885 11 12 13 14 15 11 H 0.000000 12 C 2.091025 0.000000 13 C 2.735650 1.506605 0.000000 14 H 3.040696 1.076041 2.207747 0.000000 15 H 3.711970 2.145414 1.084293 2.427427 0.000000 16 H 2.551215 2.142206 1.083774 3.041603 1.753185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539103 3.4040903 2.2385581 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2311732970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000112 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681623110 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 9.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 3.24D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618868 0.001379380 0.001028196 2 1 0.000067362 0.000040726 0.000290943 3 1 0.000170278 0.000271863 0.000079792 4 6 -0.002619457 -0.000509268 0.000198348 5 6 -0.009101663 -0.000710654 0.000487952 6 1 -0.000199554 -0.000243046 0.000034883 7 1 -0.001149136 -0.000343584 0.000111860 8 1 -0.000785481 0.000137371 0.000017220 9 6 0.009098011 -0.000741387 -0.000487623 10 1 0.001147848 -0.000347422 -0.000111802 11 1 0.000785772 0.000134720 -0.000017153 12 6 0.002618404 -0.000518694 -0.000198892 13 6 -0.000613626 0.001380611 -0.001028126 14 1 0.000198891 -0.000243753 -0.000034978 15 1 -0.000067228 0.000040887 -0.000290829 16 1 -0.000169288 0.000272251 -0.000079792 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101663 RMS 0.002004818 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 = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006311290 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.34031 # 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 -0.750926 -1.201747 0.232455 2 1 0 -1.230704 -2.103772 -0.131039 3 1 0 -0.778725 -1.223263 1.315720 4 6 0 -1.458580 0.022614 -0.288516 5 6 0 -1.443105 1.187408 0.324727 6 1 0 -1.923620 -0.067697 -1.254728 7 1 0 -1.893848 2.062533 -0.104748 8 1 0 -0.975868 1.317000 1.281022 9 6 0 1.447080 1.182614 -0.324702 10 1 0 1.900728 2.056221 0.104806 11 1 0 0.980325 1.313779 -1.281018 12 6 0 1.458624 0.017769 0.288530 13 6 0 0.746912 -1.204215 -0.232493 14 1 0 1.923308 -0.074109 1.254766 15 1 0 1.223701 -2.107841 0.130956 16 1 0 0.774637 -1.225771 -1.315759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084419 0.000000 3 H 1.083835 1.752909 0.000000 4 C 1.507065 2.144352 2.141958 0.000000 5 C 2.489114 3.329370 2.689759 1.316454 0.000000 6 H 2.207485 2.426604 3.041926 1.076097 2.073852 7 H 3.474982 4.218832 3.749358 2.093919 1.073994 8 H 2.737550 3.709520 2.548138 2.090908 1.072196 9 C 3.290415 4.243627 3.665166 3.128861 2.962254 10 H 4.202609 5.212200 4.404634 3.946544 3.461852 11 H 3.408181 4.229746 4.034091 2.932648 2.909880 12 C 2.524376 3.451008 2.756994 2.973733 3.128801 13 C 1.568343 2.174962 2.173682 2.524369 3.290369 14 H 3.077046 3.998472 2.936879 3.718634 3.713372 15 H 2.174962 2.468352 2.489147 3.451004 4.243591 16 H 2.173680 2.489145 3.055752 2.756983 3.665106 6 7 8 9 10 6 H 0.000000 7 H 2.420996 0.000000 8 H 3.040666 1.821776 0.000000 9 C 3.713468 3.461855 2.909826 0.000000 10 H 4.580939 3.800363 3.194485 1.073994 0.000000 11 H 3.215908 3.194545 3.223469 1.072197 1.821777 12 C 3.718672 3.946492 2.932540 1.316454 2.093919 13 C 3.077072 4.202567 3.408111 2.489115 3.474983 14 H 4.593088 4.580851 3.215757 2.073852 2.420997 15 H 3.998492 5.212167 4.229692 3.329357 4.218823 16 H 2.936912 4.404577 4.034008 2.689738 3.749341 11 12 13 14 15 11 H 0.000000 12 C 2.090907 0.000000 13 C 2.737550 1.507065 0.000000 14 H 3.040666 1.076097 2.207484 0.000000 15 H 3.709500 2.144350 1.084419 2.426616 0.000000 16 H 2.548102 2.141955 1.083835 3.041934 1.752909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730914 3.3383326 2.2151997 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7162975239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682955151 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 9.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 3.21D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555524 0.001301558 0.001091300 2 1 0.000063161 0.000042225 0.000297951 3 1 0.000172894 0.000266976 0.000078232 4 6 -0.002315709 -0.000482466 0.000229793 5 6 -0.007956678 -0.000697343 0.000309533 6 1 -0.000144980 -0.000218971 0.000024243 7 1 -0.000972912 -0.000307797 0.000064278 8 1 -0.000724642 0.000115564 0.000018548 9 6 0.007953317 -0.000724168 -0.000309291 10 1 0.000971776 -0.000311043 -0.000064246 11 1 0.000724877 0.000113120 -0.000018491 12 6 0.002314646 -0.000490754 -0.000230195 13 6 -0.000550692 0.001302784 -0.001091234 14 1 0.000144380 -0.000219492 -0.000024320 15 1 -0.000063020 0.000042384 -0.000297868 16 1 -0.000171942 0.000267421 -0.000078234 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956678 RMS 0.001762818 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 = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006521256 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.65457 # 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 -0.748866 -1.197039 0.236567 2 1 0 -1.228449 -2.102820 -0.118099 3 1 0 -0.771049 -1.211640 1.320135 4 6 0 -1.466527 0.020472 -0.287815 5 6 0 -1.470736 1.185053 0.325867 6 1 0 -1.929234 -0.076920 -1.254524 7 1 0 -1.935080 2.052783 -0.103985 8 1 0 -1.005838 1.321701 1.282567 9 6 0 1.474701 1.180166 -0.325840 10 1 0 1.941923 2.046334 0.104043 11 1 0 1.010305 1.318379 -1.282561 12 6 0 1.466566 0.015599 0.287827 13 6 0 0.744869 -1.199502 -0.236605 14 1 0 1.928897 -0.083351 1.254559 15 1 0 1.221449 -2.106883 0.118020 16 1 0 0.767002 -1.214127 -1.320173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084540 0.000000 3 H 1.083893 1.752693 0.000000 4 C 1.507431 2.143327 2.141796 0.000000 5 C 2.490669 3.326547 2.687428 1.316386 0.000000 6 H 2.207100 2.426280 3.042672 1.076155 2.073748 7 H 3.476266 4.215277 3.746938 2.093711 1.073938 8 H 2.739379 3.706584 2.544475 2.090820 1.072417 9 C 3.303279 4.257719 3.670608 3.161828 3.016678 10 H 4.216322 5.226479 4.410611 3.984370 3.526649 11 H 3.424873 4.251186 4.043295 2.967959 2.959794 12 C 2.526115 3.451895 2.752943 2.989051 3.161774 13 C 1.566889 2.173479 2.172922 2.526110 3.303238 14 H 3.073601 3.991400 2.926952 3.730764 3.745508 15 H 2.173479 2.461254 2.493309 3.451892 4.257688 16 H 2.172921 2.493307 3.055623 2.752935 3.670556 6 7 8 9 10 6 H 0.000000 7 H 2.420622 0.000000 8 H 3.040663 1.822223 0.000000 9 C 3.745596 3.526654 2.959743 0.000000 10 H 4.619499 3.882586 3.256272 1.073938 0.000000 11 H 3.254003 3.256330 3.262625 1.072418 1.822224 12 C 3.730800 3.984323 2.967859 1.316385 2.093711 13 C 3.073626 4.216286 3.424809 2.490670 3.476266 14 H 4.602251 4.619419 3.253863 2.073748 2.420623 15 H 3.991420 5.226450 4.251137 3.326535 4.215268 16 H 2.926985 4.410563 4.043221 2.687410 3.746923 11 12 13 14 15 11 H 0.000000 12 C 2.090820 0.000000 13 C 2.739380 1.507430 0.000000 14 H 3.040663 1.076156 2.207099 0.000000 15 H 3.706565 2.143326 1.084540 2.426290 0.000000 16 H 2.544444 2.141793 1.083893 3.042679 1.752693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936891 3.2746552 2.1925158 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2218048097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000074 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684126817 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 9.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 9.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 3.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510339 0.001211406 0.001125574 2 1 0.000059723 0.000045246 0.000299947 3 1 0.000172789 0.000259137 0.000072605 4 6 -0.002005215 -0.000445049 0.000252341 5 6 -0.006948194 -0.000679184 0.000175738 6 1 -0.000095705 -0.000194923 0.000016715 7 1 -0.000823740 -0.000275488 0.000027350 8 1 -0.000666905 0.000095854 0.000017779 9 6 0.006945103 -0.000702563 -0.000175558 10 1 0.000822740 -0.000278236 -0.000027334 11 1 0.000667091 0.000093611 -0.000017732 12 6 0.002004189 -0.000452195 -0.000252648 13 6 -0.000505932 0.001212639 -0.001125507 14 1 0.000095171 -0.000195276 -0.000016778 15 1 -0.000059572 0.000045404 -0.000299885 16 1 -0.000171880 0.000259615 -0.000072606 ------------------------------------------------------------------- Cartesian Forces: Max 0.006948194 RMS 0.001547803 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 = 0.000000376 at pt 68 Maximum DWI gradient std dev = 0.006980027 at pt 36 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 5.96883 # 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 -0.746690 -1.192063 0.241308 2 1 0 -1.226192 -2.101811 -0.103533 3 1 0 -0.762377 -1.198922 1.325121 4 6 0 -1.474276 0.018200 -0.286956 5 6 0 -1.498176 1.182508 0.326672 6 1 0 -1.933348 -0.086291 -1.254727 7 1 0 -1.974878 2.042794 -0.104485 8 1 0 -1.037088 1.326231 1.284417 9 6 0 1.502128 1.177528 -0.326645 10 1 0 1.981684 2.036211 0.104545 11 1 0 1.041564 1.322803 -1.284408 12 6 0 1.474309 0.013300 0.286968 13 6 0 0.742711 -1.194520 -0.241345 14 1 0 1.932985 -0.092737 1.254758 15 1 0 1.219195 -2.105868 0.103456 16 1 0 0.758374 -1.201384 -1.325158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084657 0.000000 3 H 1.083948 1.752537 0.000000 4 C 1.507707 2.142344 2.141723 0.000000 5 C 2.492108 3.323523 2.685052 1.316330 0.000000 6 H 2.206583 2.426446 3.043802 1.076218 2.073655 7 H 3.477400 4.211684 3.744683 2.093532 1.073887 8 H 2.741206 3.703193 2.540377 2.090763 1.072629 9 C 3.315828 4.271719 3.674756 3.194464 3.070614 10 H 4.229004 5.239942 4.414267 4.021107 3.589926 11 H 3.442413 4.273777 4.052522 3.004388 3.010903 12 C 2.527413 3.452375 2.747727 3.003925 3.194415 13 C 1.565655 2.172268 2.172355 2.527410 3.315792 14 H 3.068591 3.982679 2.914373 3.741472 3.776302 15 H 2.172268 2.454135 2.498328 3.452372 4.271691 16 H 2.172354 2.498328 3.055596 2.747722 3.674711 6 7 8 9 10 6 H 0.000000 7 H 2.420285 0.000000 8 H 3.040682 1.822625 0.000000 9 C 3.776383 3.589932 3.010855 0.000000 10 H 4.656190 3.962085 3.318004 1.073887 0.000000 11 H 3.291888 3.318060 3.304491 1.072629 1.822626 12 C 3.741506 4.021066 3.004298 1.316329 2.093532 13 C 3.068616 4.228974 3.442356 2.492109 3.477401 14 H 4.609347 4.656117 3.291759 2.073656 2.420286 15 H 3.982698 5.239918 4.273732 3.323512 4.211676 16 H 2.914406 4.414226 4.052456 2.685037 3.744670 11 12 13 14 15 11 H 0.000000 12 C 2.090763 0.000000 13 C 2.741206 1.507707 0.000000 14 H 3.040682 1.076218 2.206582 0.000000 15 H 3.703175 2.142343 1.084657 2.426456 0.000000 16 H 2.540350 2.141721 1.083948 3.043809 1.752537 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155973 3.2132423 2.1705920 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7498430492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685157099 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-03 9.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 8.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.14D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000473729 0.001114608 0.001128203 2 1 0.000057324 0.000049458 0.000295974 3 1 0.000169115 0.000248003 0.000063126 4 6 -0.001709144 -0.000398702 0.000266902 5 6 -0.006060738 -0.000658690 0.000080094 6 1 -0.000053463 -0.000170976 0.000012475 7 1 -0.000697598 -0.000246755 0.000000305 8 1 -0.000612010 0.000077619 0.000015008 9 6 0.006057888 -0.000679038 -0.000079960 10 1 0.000696715 -0.000249082 -0.000000300 11 1 0.000612150 0.000075568 -0.000014969 12 6 0.001708198 -0.000404772 -0.000267146 13 6 -0.000469745 0.001115837 -0.001128132 14 1 0.000052996 -0.000171186 -0.000012527 15 1 -0.000057159 0.000049616 -0.000295926 16 1 -0.000168257 0.000248492 -0.000063127 ------------------------------------------------------------------- Cartesian Forces: Max 0.006060738 RMS 0.001357208 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 = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007799134 at pt 72 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 6.28309 # 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 -0.744380 -1.186851 0.246618 2 1 0 -1.223925 -2.100706 -0.087486 3 1 0 -0.752790 -1.185202 1.330583 4 6 0 -1.481730 0.015837 -0.285946 5 6 0 -1.525415 1.179766 0.327201 6 1 0 -1.935901 -0.095700 -1.255315 7 1 0 -2.013345 2.032575 -0.106128 8 1 0 -1.069542 1.330533 1.286582 9 6 0 1.529355 1.174695 -0.327173 10 1 0 2.020114 2.025864 0.106187 11 1 0 1.074027 1.326997 -1.286570 12 6 0 1.481757 0.010910 0.285957 13 6 0 0.740419 -1.189302 -0.246655 14 1 0 1.935512 -0.102157 1.255343 15 1 0 1.216931 -2.104757 0.087411 16 1 0 0.748834 -1.187636 -1.330620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084767 0.000000 3 H 1.083999 1.752437 0.000000 4 C 1.507902 2.141402 2.141732 0.000000 5 C 2.493469 3.320295 2.682685 1.316279 0.000000 6 H 2.205932 2.427094 3.045264 1.076284 2.073565 7 H 3.478420 4.208034 3.742623 2.093367 1.073840 8 H 2.743078 3.699365 2.535980 2.090735 1.072829 9 C 3.328064 4.285587 3.677697 3.226653 3.124076 10 H 4.240718 5.252607 4.415777 4.056709 3.651781 11 H 3.460737 4.297387 4.061760 3.041756 3.063173 12 C 2.528213 3.452404 2.741373 3.018170 3.226609 13 C 1.564593 2.171322 2.171951 2.528211 3.328033 14 H 3.062010 3.972333 2.899244 3.750605 3.805626 15 H 2.171322 2.447117 2.504168 3.452403 4.285563 16 H 2.171951 2.504168 3.055632 2.741370 3.677659 6 7 8 9 10 6 H 0.000000 7 H 2.419956 0.000000 8 H 3.040717 1.822983 0.000000 9 C 3.805700 3.651787 3.063129 0.000000 10 H 4.690925 4.039049 3.379762 1.073840 0.000000 11 H 3.329371 3.379815 3.349031 1.072829 1.822984 12 C 3.750636 4.056673 3.041674 1.316279 2.093367 13 C 3.062034 4.240691 3.460686 2.493469 3.478421 14 H 4.614248 4.690859 3.329253 2.073565 2.419956 15 H 3.972351 5.252586 4.297347 3.320285 4.208026 16 H 2.899276 4.415742 4.061701 2.682672 3.742613 11 12 13 14 15 11 H 0.000000 12 C 2.090734 0.000000 13 C 2.743079 1.507901 0.000000 14 H 3.040717 1.076284 2.205931 0.000000 15 H 3.699349 2.141401 1.084767 2.427103 0.000000 16 H 2.535955 2.141730 1.083999 3.045271 1.752438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387537 3.1541409 2.1494603 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3012478014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000025 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686062443 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 9.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 8.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 3.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439250 0.001015328 0.001097957 2 1 0.000055911 0.000054314 0.000285452 3 1 0.000161426 0.000233435 0.000050524 4 6 -0.001441094 -0.000345094 0.000273673 5 6 -0.005279642 -0.000637275 0.000017131 6 1 -0.000019364 -0.000147271 0.000011341 7 1 -0.000590987 -0.000221472 -0.000017649 8 1 -0.000559361 0.000060474 0.000010517 9 6 0.005277002 -0.000654960 -0.000017030 10 1 0.000590205 -0.000223445 0.000017648 11 1 0.000559458 0.000058607 -0.000010487 12 6 0.001440263 -0.000350198 -0.000273874 13 6 -0.000435675 0.001016531 -0.001097884 14 1 0.000018964 -0.000147365 -0.000011382 15 1 -0.000055731 0.000054474 -0.000285413 16 1 -0.000160626 0.000233916 -0.000050526 ------------------------------------------------------------------- Cartesian Forces: Max 0.005279642 RMS 0.001188256 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 = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009063751 at pt 72 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 6.59735 # 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 -0.741938 -1.181431 0.252395 2 1 0 -1.221622 -2.099457 -0.070214 3 1 0 -0.742444 -1.170632 1.336387 4 6 0 -1.488845 0.013428 -0.284797 5 6 0 -1.552464 1.176814 0.327529 6 1 0 -1.936946 -0.105020 -1.256244 7 1 0 -2.050629 2.022132 -0.108719 8 1 0 -1.103097 1.334529 1.289068 9 6 0 1.556392 1.171653 -0.327501 10 1 0 2.057360 2.015296 0.108779 11 1 0 1.107589 1.330881 -1.289054 12 6 0 1.488866 0.008476 0.284806 13 6 0 0.737997 -1.183876 -0.252432 14 1 0 1.936532 -0.111482 1.256269 15 1 0 1.214633 -2.103501 0.070141 16 1 0 0.738538 -1.173035 -1.336423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084871 0.000000 3 H 1.084046 1.752385 0.000000 4 C 1.508023 2.140499 2.141810 0.000000 5 C 2.494779 3.316868 2.680379 1.316229 0.000000 6 H 2.205153 2.428196 3.046982 1.076353 2.073467 7 H 3.479353 4.204311 3.740778 2.093203 1.073798 8 H 2.745029 3.695126 2.531431 2.090732 1.073015 9 C 3.340001 4.299270 3.679602 3.258340 3.177118 10 H 4.251560 5.264500 4.415435 4.091204 3.712376 11 H 3.479731 4.321807 4.071011 3.079884 3.116562 12 C 2.528521 3.451980 2.734020 3.031705 3.258301 13 C 1.563670 2.170622 2.171687 2.528519 3.339974 14 H 3.053974 3.960497 2.881862 3.758150 3.833452 15 H 2.170622 2.440298 2.510732 3.451979 4.299249 16 H 2.171687 2.510732 3.055688 2.734017 3.679568 6 7 8 9 10 6 H 0.000000 7 H 2.419610 0.000000 8 H 3.040760 1.823300 0.000000 9 C 3.833520 3.712382 3.116521 0.000000 10 H 4.723719 4.113748 3.441659 1.073798 0.000000 11 H 3.366316 3.441709 3.396154 1.073016 1.823301 12 C 3.758179 4.091172 3.079810 1.316229 2.093203 13 C 3.053996 4.251538 3.479685 2.494779 3.479353 14 H 4.616990 4.723658 3.366209 2.073467 2.419611 15 H 3.960514 5.264482 4.321771 3.316858 4.204304 16 H 2.881892 4.415405 4.070958 2.680367 3.740769 11 12 13 14 15 11 H 0.000000 12 C 2.090732 0.000000 13 C 2.745029 1.508023 0.000000 14 H 3.040760 1.076353 2.205151 0.000000 15 H 3.695111 2.140498 1.084871 2.428205 0.000000 16 H 2.531410 2.141808 1.084046 3.046988 1.752386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631446 3.0972610 2.1290938 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8754180544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686856729 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-05 8.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 3.04D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402689 0.000916433 0.001035939 2 1 0.000055125 0.000059057 0.000268287 3 1 0.000149708 0.000215536 0.000036004 4 6 -0.001208047 -0.000285820 0.000272747 5 6 -0.004590993 -0.000615581 -0.000018084 6 1 0.000006285 -0.000123958 0.000012690 7 1 -0.000500732 -0.000199264 -0.000027549 8 1 -0.000508429 0.000044208 0.000004902 9 6 0.004588535 -0.000630927 0.000018161 10 1 0.000500037 -0.000200937 0.000027544 11 1 0.000508485 0.000042518 -0.000004880 12 6 0.001207359 -0.000290091 -0.000272914 13 6 -0.000399501 0.000917579 -0.001035865 14 1 -0.000006616 -0.000123964 -0.000012721 15 1 -0.000054929 0.000059220 -0.000268256 16 1 -0.000148975 0.000215990 -0.000036006 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590993 RMS 0.001038055 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 = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010798843 at pt 72 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.91163 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739389 -1.175828 0.258498 2 1 0 -1.219251 -2.098016 -0.052073 3 1 0 -0.731568 -1.155413 1.342365 4 6 0 -1.495625 0.011028 -0.283529 5 6 0 -1.579357 1.173631 0.327752 6 1 0 -1.936625 -0.114104 -1.257463 7 1 0 -2.086914 2.011462 -0.112006 8 1 0 -1.137639 1.338113 1.291889 9 6 0 1.583272 1.168379 -0.327723 10 1 0 2.093609 2.004505 0.112065 11 1 0 1.142138 1.334349 -1.291872 12 6 0 1.495639 0.006052 0.283537 13 6 0 0.735467 -1.178265 -0.258534 14 1 0 1.936185 -0.120566 1.257484 15 1 0 1.212266 -2.102052 0.052002 16 1 0 0.727713 -1.157782 -1.342400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084967 0.000000 3 H 1.084087 1.752368 0.000000 4 C 1.508082 2.139630 2.141938 0.000000 5 C 2.496057 3.313248 2.678177 1.316177 0.000000 6 H 2.204261 2.429710 3.048867 1.076423 2.073357 7 H 3.480218 4.200505 3.739152 2.093032 1.073761 8 H 2.747071 3.690511 2.526878 2.090753 1.073187 9 C 3.351673 4.312709 3.680718 3.289532 3.229845 10 H 4.261670 5.275667 4.413654 4.124687 3.771942 11 H 3.499254 4.346767 4.080305 3.118610 3.171048 12 C 2.528402 3.451140 2.725906 3.044543 3.289497 13 C 1.562859 2.170136 2.171541 2.528401 3.351649 14 H 3.044708 3.947408 2.862694 3.764221 3.859843 15 H 2.170136 2.433747 2.517867 3.451139 4.312690 16 H 2.171541 2.517867 3.055728 2.725905 3.680689 6 7 8 9 10 6 H 0.000000 7 H 2.419234 0.000000 8 H 3.040807 1.823580 0.000000 9 C 3.859904 3.771948 3.171011 0.000000 10 H 4.754671 4.186529 3.503859 1.073761 0.000000 11 H 3.402643 3.503904 3.445754 1.073187 1.823580 12 C 3.764246 4.124659 3.118543 1.316177 2.093032 13 C 3.044728 4.261651 3.499213 2.496057 3.480218 14 H 4.617755 4.754617 3.402547 2.073357 2.419235 15 H 3.947423 5.275651 4.346736 3.313240 4.200498 16 H 2.862722 4.413628 4.080259 2.678167 3.739144 11 12 13 14 15 11 H 0.000000 12 C 2.090753 0.000000 13 C 2.747071 1.508082 0.000000 14 H 3.040807 1.076423 2.204260 0.000000 15 H 3.690497 2.139629 1.084967 2.429718 0.000000 16 H 2.526859 2.141937 1.084087 3.048872 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888029 3.0423912 2.1094101 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4703494980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687551428 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.98D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361898 0.000819735 0.000945724 2 1 0.000054372 0.000062876 0.000244977 3 1 0.000134379 0.000194734 0.000021077 4 6 -0.001011241 -0.000222477 0.000264365 5 6 -0.003981722 -0.000593798 -0.000030261 6 1 0.000023893 -0.000101182 0.000015611 7 1 -0.000424081 -0.000179572 -0.000030674 8 1 -0.000458806 0.000028738 -0.000001057 9 6 0.003979422 -0.000607081 0.000030319 10 1 0.000423460 -0.000180990 0.000030668 11 1 0.000458821 0.000027218 0.000001071 12 6 0.001010720 -0.000226049 -0.000264504 13 6 -0.000359073 0.000820792 -0.000945653 14 1 -0.000024158 -0.000101129 -0.000015633 15 1 -0.000054163 0.000063040 -0.000244951 16 1 -0.000133721 0.000195146 -0.000021079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981722 RMS 0.000903801 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 = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012959074 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 7.22591 # 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 -0.736774 -1.170060 0.264758 2 1 0 -1.216778 -2.096334 -0.033500 3 1 0 -0.720443 -1.139782 1.348334 4 6 0 -1.502107 0.008699 -0.282175 5 6 0 -1.606150 1.170188 0.327985 6 1 0 -1.935134 -0.122784 -1.258924 7 1 0 -2.122418 2.000562 -0.115678 8 1 0 -1.173065 1.341150 1.295080 9 6 0 1.610052 1.164846 -0.327956 10 1 0 2.129074 1.993486 0.115736 11 1 0 1.177569 1.337268 -1.295061 12 6 0 1.502115 0.003701 0.282182 13 6 0 0.732872 -1.172490 -0.264794 14 1 0 1.934670 -0.129243 1.258942 15 1 0 1.209798 -2.100363 0.033430 16 1 0 0.716642 -1.142118 -1.348369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085055 0.000000 3 H 1.084122 1.752371 0.000000 4 C 1.508092 2.138788 2.142094 0.000000 5 C 2.497313 3.309448 2.676108 1.316122 0.000000 6 H 2.203284 2.431583 3.050828 1.076494 2.073231 7 H 3.481033 4.196605 3.737730 2.092851 1.073728 8 H 2.749198 3.685556 2.522444 2.090795 1.073342 9 C 3.363137 4.325849 3.681368 3.320287 3.282415 10 H 4.271220 5.286173 4.410943 4.157306 3.830767 11 H 3.519153 4.371962 4.089714 3.157799 3.226652 12 C 2.527972 3.449954 2.717351 3.056774 3.320256 13 C 1.562142 2.169820 2.171491 2.527971 3.363116 14 H 3.034521 3.933381 2.842325 3.769019 3.884921 15 H 2.169820 2.427503 2.525375 3.449953 4.325833 16 H 2.171491 2.525376 3.055720 2.717351 3.681342 6 7 8 9 10 6 H 0.000000 7 H 2.418819 0.000000 8 H 3.040852 1.823824 0.000000 9 C 3.884976 3.830772 3.226619 0.000000 10 H 4.783939 4.257791 3.566584 1.073728 0.000000 11 H 3.438310 3.566625 3.497760 1.073342 1.823824 12 C 3.769042 4.157280 3.157739 1.316122 2.092851 13 C 3.034539 4.271203 3.519117 2.497314 3.481033 14 H 4.616825 4.783891 3.438223 2.073231 2.418820 15 H 3.933395 5.286160 4.371934 3.309440 4.196599 16 H 2.842350 4.410921 4.089673 2.676099 3.737724 11 12 13 14 15 11 H 0.000000 12 C 2.090795 0.000000 13 C 2.749198 1.508092 0.000000 14 H 3.040853 1.076494 2.203283 0.000000 15 H 3.685543 2.138787 1.085055 2.431590 0.000000 16 H 2.522429 2.142093 1.084122 3.050832 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158015 2.9892340 2.0902846 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0829158330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 0.000027 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688156003 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316387 0.000726340 0.000833325 2 1 0.000053004 0.000065002 0.000216612 3 1 0.000116275 0.000171738 0.000007288 4 6 -0.000847609 -0.000156562 0.000249148 5 6 -0.003439939 -0.000572007 -0.000024075 6 1 0.000034629 -0.000079065 0.000019086 7 1 -0.000358534 -0.000161733 -0.000028555 8 1 -0.000410477 0.000014013 -0.000006546 9 6 0.003437778 -0.000583463 0.000024116 10 1 0.000357978 -0.000162933 0.000028547 11 1 0.000410453 0.000012658 0.000006552 12 6 0.000847269 -0.000159557 -0.000249261 13 6 -0.000313900 0.000727280 -0.000833258 14 1 -0.000034829 -0.000078974 -0.000019099 15 1 -0.000052788 0.000065165 -0.000216591 16 1 -0.000115696 0.000172097 -0.000007290 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439939 RMS 0.000783059 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 = 0.000000203 at pt 70 Maximum DWI gradient std dev = 0.015469680 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 7.54021 # 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 -0.734152 -1.164148 0.270986 2 1 0 -1.214183 -2.094370 -0.014982 3 1 0 -0.709393 -1.124006 1.354110 4 6 0 -1.508345 0.006514 -0.280779 5 6 0 -1.632918 1.166448 0.328369 6 1 0 -1.932667 -0.130856 -1.260609 7 1 0 -2.157354 1.989435 -0.119389 8 1 0 -1.209306 1.343465 1.298719 9 6 0 1.636806 1.161017 -0.328339 10 1 0 2.163972 1.982242 0.119447 11 1 0 1.213812 1.339464 -1.298697 12 6 0 1.508347 0.001495 0.280785 13 6 0 0.730270 -1.166570 -0.271021 14 1 0 1.932182 -0.137308 1.260624 15 1 0 1.207209 -2.098391 0.014914 16 1 0 0.705645 -1.126307 -1.354144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085136 0.000000 3 H 1.084151 1.752379 0.000000 4 C 1.508068 2.137965 2.142256 0.000000 5 C 2.498550 3.305475 2.674177 1.316064 0.000000 6 H 2.202252 2.433761 3.052786 1.076563 2.073089 7 H 3.481807 4.192604 3.736482 2.092661 1.073697 8 H 2.751388 3.680292 2.518213 2.090855 1.073482 9 C 3.374467 4.338649 3.681931 3.350688 3.335025 10 H 4.280404 5.296108 4.407878 4.189223 3.889157 11 H 3.539286 4.397078 4.099364 3.197351 3.283467 12 C 2.527374 3.448521 2.708717 3.068519 3.350661 13 C 1.561509 2.169623 2.171519 2.527374 3.374448 14 H 3.023760 3.918785 2.821388 3.772775 3.908813 15 H 2.169623 2.421579 2.533029 3.448520 4.338634 16 H 2.171519 2.533029 3.055647 2.708717 3.681909 6 7 8 9 10 6 H 0.000000 7 H 2.418368 0.000000 8 H 3.040894 1.824034 0.000000 9 C 3.908862 3.889162 3.283437 0.000000 10 H 4.811672 4.327926 3.630114 1.073697 0.000000 11 H 3.473273 3.630150 3.552196 1.073482 1.824034 12 C 3.772796 4.189201 3.197298 1.316064 2.092661 13 C 3.023776 4.280389 3.539254 2.498550 3.481807 14 H 4.614512 4.811629 3.473196 2.073089 2.418368 15 H 3.918797 5.296096 4.397053 3.305467 4.192599 16 H 2.821411 4.407859 4.099329 2.674171 3.736477 11 12 13 14 15 11 H 0.000000 12 C 2.090855 0.000000 13 C 2.751388 1.508068 0.000000 14 H 3.040894 1.076563 2.202251 0.000000 15 H 3.680280 2.137964 1.085136 2.433768 0.000000 16 H 2.518200 2.142256 1.084151 3.052790 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442383 2.9374577 2.0715749 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7093924749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688678456 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.90D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 7.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.84D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267163 0.000636860 0.000706521 2 1 0.000050449 0.000064879 0.000184778 3 1 0.000096539 0.000147481 -0.000004041 4 6 -0.000711194 -0.000089418 0.000228154 5 6 -0.002955382 -0.000550421 -0.000004213 6 1 0.000040205 -0.000057683 0.000022290 7 1 -0.000301972 -0.000145073 -0.000022850 8 1 -0.000363807 -0.000000031 -0.000011000 9 6 0.002953344 -0.000560248 0.000004241 10 1 0.000301475 -0.000146084 0.000022843 11 1 0.000363746 -0.000001230 0.000011000 12 6 0.000711045 -0.000091935 -0.000228245 13 6 -0.000264992 0.000637661 -0.000706461 14 1 -0.000040343 -0.000057572 -0.000022296 15 1 -0.000050233 0.000065034 -0.000184760 16 1 -0.000096043 0.000147781 0.000004039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955382 RMS 0.000673960 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 = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018270145 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 7.85449 # 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 -0.731593 -1.158115 0.276986 2 1 0 -1.211467 -2.092091 0.002959 3 1 0 -0.698762 -1.108365 1.359519 4 6 0 -1.514382 0.004560 -0.279398 5 6 0 -1.659739 1.162366 0.329065 6 1 0 -1.929351 -0.138067 -1.262552 7 1 0 -2.191899 1.978098 -0.122767 8 1 0 -1.246352 1.344832 1.302949 9 6 0 1.663611 1.156845 -0.329035 10 1 0 2.198478 1.970789 0.122825 11 1 0 1.250858 1.340707 -1.302925 12 6 0 1.514378 -0.000480 0.279404 13 6 0 0.727732 -1.160529 -0.277021 14 1 0 1.928847 -0.144509 1.262564 15 1 0 1.204501 -2.096103 -0.003026 16 1 0 0.695067 -1.110633 -1.359553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085210 0.000000 3 H 1.084173 1.752381 0.000000 4 C 1.508023 2.137154 2.142403 0.000000 5 C 2.499759 3.301330 2.672365 1.316006 0.000000 6 H 2.201204 2.436203 3.054683 1.076631 2.072936 7 H 3.482546 4.188495 3.735356 2.092466 1.073669 8 H 2.753601 3.674728 2.514206 2.090931 1.073607 9 C 3.385750 4.351078 3.682825 3.380808 3.387888 10 H 4.289420 5.305572 4.405066 4.220565 3.947395 11 H 3.559542 4.421819 4.109451 3.237197 3.341672 12 C 2.526759 3.446954 2.700380 3.079882 3.380784 13 C 1.560948 2.169491 2.171605 2.526759 3.385734 14 H 3.012756 3.904004 2.800490 3.775671 3.931576 15 H 2.169491 2.415979 2.540584 3.446954 4.351066 16 H 2.171606 2.540584 3.055506 2.700380 3.682807 6 7 8 9 10 6 H 0.000000 7 H 2.417890 0.000000 8 H 3.040933 1.824212 0.000000 9 C 3.931619 3.947399 3.341646 0.000000 10 H 4.837925 4.397247 3.694777 1.073669 0.000000 11 H 3.507439 3.694809 3.609246 1.073607 1.824212 12 C 3.775689 4.220545 3.237151 1.316006 2.092466 13 C 3.012771 4.289407 3.559515 2.499760 3.482546 14 H 4.611067 4.837887 3.507372 2.072936 2.417891 15 H 3.904016 5.305561 4.421797 3.301324 4.188489 16 H 2.800511 4.405050 4.109420 2.672359 3.735352 11 12 13 14 15 11 H 0.000000 12 C 2.090931 0.000000 13 C 2.753602 1.508023 0.000000 14 H 3.040933 1.076631 2.201203 0.000000 15 H 3.674718 2.137154 1.085210 2.436209 0.000000 16 H 2.514196 2.142402 1.084173 3.054686 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742132 2.8867587 2.0531502 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3461402857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689125945 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.76D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216290 0.000551627 0.000573960 2 1 0.000046335 0.000062228 0.000151349 3 1 0.000076471 0.000122978 -0.000012002 4 6 -0.000594960 -0.000022142 0.000202940 5 6 -0.002519841 -0.000529564 0.000024597 6 1 0.000042605 -0.000037041 0.000024872 7 1 -0.000252725 -0.000128978 -0.000015236 8 1 -0.000319498 -0.000013497 -0.000014307 9 6 0.002517914 -0.000537930 -0.000024579 10 1 0.000252285 -0.000129824 0.000015229 11 1 0.000319400 -0.000014547 0.000014301 12 6 0.000595008 -0.000024254 -0.000203009 13 6 -0.000214415 0.000552276 -0.000573908 14 1 -0.000042682 -0.000036921 -0.000024871 15 1 -0.000046129 0.000062372 -0.000151335 16 1 -0.000076058 0.000123215 0.000011999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519841 RMS 0.000575306 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 = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021378448 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.16877 # 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 -0.729176 -1.151993 0.282560 2 1 0 -1.208671 -2.089472 0.019787 3 1 0 -0.688905 -1.093163 1.364404 4 6 0 -1.520218 0.002943 -0.278106 5 6 0 -1.686678 1.157886 0.330266 6 1 0 -1.925177 -0.144086 -1.264851 7 1 0 -2.226153 1.966598 -0.125429 8 1 0 -1.284269 1.344951 1.307993 9 6 0 1.690533 1.152276 -0.330235 10 1 0 2.232693 1.959175 0.125487 11 1 0 1.288769 1.340700 -1.307966 12 6 0 1.520211 -0.002118 0.278110 13 6 0 0.725335 -1.154400 -0.282594 14 1 0 1.924657 -0.150516 1.264860 15 1 0 1.201712 -2.093476 -0.019852 16 1 0 0.685261 -1.095399 -1.364437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085280 0.000000 3 H 1.084191 1.752366 0.000000 4 C 1.507969 2.136352 2.142514 0.000000 5 C 2.500925 3.297002 2.670620 1.315948 0.000000 6 H 2.200176 2.438893 3.056484 1.076696 2.072778 7 H 3.483247 4.184264 3.734283 2.092271 1.073642 8 H 2.755788 3.668849 2.510386 2.091020 1.073721 9 C 3.397082 4.363121 3.684498 3.410661 3.441199 10 H 4.298454 5.314669 4.403115 4.251362 4.005680 11 H 3.579860 4.445921 4.120249 3.277288 3.401545 12 C 2.526256 3.445369 2.692695 3.090891 3.410640 13 C 1.560451 2.169372 2.171734 2.526256 3.397068 14 H 3.001783 3.889409 2.780144 3.777758 3.953116 15 H 2.169371 2.410712 2.547789 3.445369 4.363111 16 H 2.171734 2.547789 3.055308 2.692695 3.684482 6 7 8 9 10 6 H 0.000000 7 H 2.417407 0.000000 8 H 3.040973 1.824360 0.000000 9 C 3.953153 4.005683 3.401523 0.000000 10 H 4.862574 4.465907 3.760932 1.073642 0.000000 11 H 3.540607 3.760960 3.669303 1.073721 1.824361 12 C 3.777774 4.251345 3.277248 1.315948 2.092271 13 C 3.001795 4.298443 3.579836 2.500926 3.483247 14 H 4.606593 4.862541 3.540549 2.072778 2.417407 15 H 3.889419 5.314660 4.445903 3.296997 4.184259 16 H 2.780161 4.403101 4.120222 2.670616 3.734280 11 12 13 14 15 11 H 0.000000 12 C 2.091020 0.000000 13 C 2.755788 1.507968 0.000000 14 H 3.040973 1.076696 2.200175 0.000000 15 H 3.668839 2.136352 1.085280 2.438898 0.000000 16 H 2.510377 2.142514 1.084191 3.056486 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9057986 2.8369222 2.0349225 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9903234868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689505325 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 7.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.67D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166465 0.000470926 0.000443983 2 1 0.000040546 0.000057045 0.000118207 3 1 0.000057346 0.000099184 -0.000016175 4 6 -0.000492574 0.000044591 0.000175610 5 6 -0.002127425 -0.000510346 0.000057721 6 1 0.000043736 -0.000017080 0.000027128 7 1 -0.000209630 -0.000112997 -0.000007244 8 1 -0.000278475 -0.000026574 -0.000017063 9 6 0.002125596 -0.000517397 -0.000057713 10 1 0.000209245 -0.000113698 0.000007237 11 1 0.000278341 -0.000027487 0.000017050 12 6 0.000492818 0.000042834 -0.000175660 13 6 -0.000164866 0.000471422 -0.000443939 14 1 -0.000043754 -0.000016954 -0.000027121 15 1 -0.000040356 0.000057171 -0.000118196 16 1 -0.000057013 0.000099361 0.000016172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127425 RMS 0.000486570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.024996966 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.48303 # 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 -0.726982 -1.145835 0.287511 2 1 0 -1.205873 -2.086501 0.034944 3 1 0 -0.680178 -1.078730 1.368626 4 6 0 -1.525791 0.001792 -0.276984 5 6 0 -1.713768 1.152945 0.332187 6 1 0 -1.919950 -0.148485 -1.267675 7 1 0 -2.260097 1.955024 -0.126990 8 1 0 -1.323202 1.343437 1.314162 9 6 0 1.717605 1.147244 -0.332156 10 1 0 2.266597 1.947488 0.127047 11 1 0 1.327693 1.339058 -1.314133 12 6 0 1.525781 -0.003288 0.276988 13 6 0 0.723162 -1.148236 -0.287545 14 1 0 1.919421 -0.154899 1.267681 15 1 0 1.198924 -2.090496 -0.035008 16 1 0 0.676582 -1.080940 -1.368658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085348 0.000000 3 H 1.084206 1.752331 0.000000 4 C 1.507912 2.135560 2.142574 0.000000 5 C 2.502026 3.292465 2.668874 1.315894 0.000000 6 H 2.199201 2.441850 3.058181 1.076760 2.072628 7 H 3.483903 4.179896 3.733186 2.092084 1.073615 8 H 2.757892 3.662600 2.506659 2.091123 1.073826 9 C 3.408549 4.374769 3.687409 3.440163 3.495098 10 H 4.307657 5.323495 4.402613 4.281492 4.064073 11 H 3.600228 4.469163 4.132123 3.317578 3.463451 12 C 2.525958 3.443878 2.685983 3.101451 3.440145 13 C 1.560004 2.169221 2.171888 2.525958 3.408538 14 H 2.991009 3.875331 2.760719 3.778892 3.973118 15 H 2.169221 2.405818 2.554385 3.443878 4.374760 16 H 2.171888 2.554386 3.055081 2.685983 3.687396 6 7 8 9 10 6 H 0.000000 7 H 2.416942 0.000000 8 H 3.041022 1.824480 0.000000 9 C 3.973150 4.064076 3.463432 0.000000 10 H 4.885235 4.533823 3.828940 1.073615 0.000000 11 H 3.572412 3.828963 3.732988 1.073826 1.824480 12 C 3.778905 4.281478 3.317545 1.315894 2.092084 13 C 2.991020 4.307648 3.600209 2.502026 3.483903 14 H 4.600961 4.885207 3.572363 2.072628 2.416942 15 H 3.875339 5.323488 4.469147 3.292460 4.179892 16 H 2.760733 4.402601 4.132101 2.668871 3.733183 11 12 13 14 15 11 H 0.000000 12 C 2.091123 0.000000 13 C 2.757892 1.507912 0.000000 14 H 3.041022 1.076760 2.199200 0.000000 15 H 3.662592 2.135560 1.085348 2.441854 0.000000 16 H 2.506653 2.142574 1.084206 3.058183 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9390012 2.7878765 2.0168732 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6405548270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689823569 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.30D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120368 0.000395155 0.000323634 2 1 0.000033248 0.000049577 0.000087000 3 1 0.000040223 0.000076893 -0.000016656 4 6 -0.000399996 0.000110513 0.000148578 5 6 -0.001774561 -0.000494167 0.000090811 6 1 0.000045143 0.000002378 0.000030215 7 1 -0.000172085 -0.000096812 -0.000000135 8 1 -0.000241730 -0.000039557 -0.000020689 9 6 0.001772815 -0.000500036 -0.000090810 10 1 0.000171755 -0.000097387 0.000000129 11 1 0.000241560 -0.000040347 0.000020672 12 6 0.000400438 0.000109075 -0.000148612 13 6 -0.000119027 0.000395509 -0.000323597 14 1 -0.000045102 0.000002509 -0.000030202 15 1 -0.000033083 0.000049680 -0.000086991 16 1 -0.000039965 0.000077017 0.000016654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774561 RMS 0.000407854 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 = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029723148 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 8.79726 # 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 -0.725097 -1.139723 0.291644 2 1 0 -1.203203 -2.083177 0.047849 3 1 0 -0.672937 -1.065454 1.372060 4 6 0 -1.530953 0.001272 -0.276124 5 6 0 -1.740984 1.147477 0.335067 6 1 0 -1.913271 -0.150716 -1.271254 7 1 0 -2.293559 1.943516 -0.127070 8 1 0 -1.363358 1.339819 1.321842 9 6 0 1.744801 1.141685 -0.335036 10 1 0 2.300020 1.935868 0.127126 11 1 0 1.367832 1.335307 -1.321812 12 6 0 1.530943 -0.003826 0.276127 13 6 0 0.721297 -1.142118 -0.291677 14 1 0 1.912739 -0.157110 1.271258 15 1 0 1.196265 -2.087164 -0.047912 16 1 0 0.669385 -1.067642 -1.372091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085415 0.000000 3 H 1.084221 1.752278 0.000000 4 C 1.507858 2.134785 2.142570 0.000000 5 C 2.503037 3.287678 2.667047 1.315846 0.000000 6 H 2.198305 2.445125 3.059785 1.076825 2.072499 7 H 3.484503 4.175372 3.731984 2.091912 1.073587 8 H 2.759858 3.655901 2.502907 2.091241 1.073928 9 C 3.420226 4.386008 3.692032 3.469089 3.549616 10 H 4.317136 5.332127 4.404120 4.310641 4.122441 11 H 3.620685 4.491349 4.145520 3.357985 3.527784 12 C 2.525909 3.442581 2.680524 3.111304 3.469075 13 C 1.559591 2.169002 2.172047 2.525909 3.420217 14 H 2.980495 3.862067 2.742439 3.778689 3.991001 15 H 2.169002 2.401381 2.560102 3.442581 4.386001 16 H 2.172047 2.560103 3.054865 2.680525 3.692021 6 7 8 9 10 6 H 0.000000 7 H 2.416523 0.000000 8 H 3.041092 1.824574 0.000000 9 C 3.991027 4.122443 3.527769 0.000000 10 H 4.905214 4.600614 3.899097 1.073587 0.000000 11 H 3.602285 3.899116 3.801095 1.073928 1.824574 12 C 3.778700 4.310629 3.357958 1.315846 2.091912 13 C 2.980504 4.317128 3.620669 2.503038 3.484503 14 H 4.593774 4.905191 3.602244 2.072499 2.416522 15 H 3.862073 5.332121 4.491336 3.287674 4.175368 16 H 2.742451 4.404110 4.145502 2.667045 3.731982 11 12 13 14 15 11 H 0.000000 12 C 2.091241 0.000000 13 C 2.759858 1.507858 0.000000 14 H 3.041092 1.076825 2.198304 0.000000 15 H 3.655894 2.134785 1.085415 2.445128 0.000000 16 H 2.502902 2.142570 1.084221 3.059786 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737169 2.7397365 1.9990727 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2973616556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 0.000119 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690088049 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-05 7.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080224 0.000324983 0.000217933 2 1 0.000024896 0.000040313 0.000058989 3 1 0.000025811 0.000056711 -0.000014053 4 6 -0.000316366 0.000175630 0.000124232 5 6 -0.001459745 -0.000482738 0.000120155 6 1 0.000047850 0.000021585 0.000036249 7 1 -0.000139955 -0.000080316 0.000005286 8 1 -0.000210211 -0.000052870 -0.000027594 9 6 0.001458062 -0.000487554 -0.000120160 10 1 0.000139681 -0.000080784 -0.000005291 11 1 0.000210002 -0.000053555 0.000027571 12 6 0.000317005 0.000174480 -0.000124252 13 6 -0.000079122 0.000325212 -0.000217904 14 1 -0.000047750 0.000021726 -0.000036230 15 1 -0.000024762 0.000040389 -0.000058982 16 1 -0.000025621 0.000056789 0.000014051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459745 RMS 0.000339839 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 = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036947568 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 9.11142 # 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 -0.723604 -1.133775 0.294764 2 1 0 -1.200830 -2.079516 0.057888 3 1 0 -0.667533 -1.053786 1.374595 4 6 0 -1.535479 0.001571 -0.275613 5 6 0 -1.768210 1.141422 0.339140 6 1 0 -1.904581 -0.150134 -1.275836 7 1 0 -2.326196 1.932278 -0.125321 8 1 0 -1.404926 1.333564 1.331434 9 6 0 1.772005 1.135540 -0.339109 10 1 0 2.332619 1.924522 0.125376 11 1 0 1.409375 1.328915 -1.331403 12 6 0 1.535471 -0.003544 0.275615 13 6 0 0.719825 -1.136166 -0.294798 14 1 0 1.904054 -0.156501 1.275839 15 1 0 1.193904 -2.083496 -0.057950 16 1 0 0.664020 -1.055957 -1.374626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085487 0.000000 3 H 1.084240 1.752212 0.000000 4 C 1.507807 2.134042 2.142497 0.000000 5 C 2.503935 3.282601 2.665069 1.315806 0.000000 6 H 2.197508 2.448796 3.061317 1.076892 2.072405 7 H 3.485033 4.170673 3.730615 2.091758 1.073557 8 H 2.761639 3.648657 2.499010 2.091376 1.074031 9 C 3.432150 4.396811 3.698821 3.497052 3.604605 10 H 4.326935 5.340612 4.408148 4.338285 4.180399 11 H 3.641272 4.512283 4.160917 3.398337 3.594844 12 C 2.526106 3.441571 2.676563 3.120034 3.497040 13 C 1.559192 2.168690 2.172193 2.526106 3.432142 14 H 2.970213 3.849896 2.725424 3.776557 4.005937 15 H 2.168689 2.397537 2.564651 3.441571 4.396805 16 H 2.172193 2.564652 3.054710 2.676563 3.698812 6 7 8 9 10 6 H 0.000000 7 H 2.416172 0.000000 8 H 3.041197 1.824645 0.000000 9 C 4.005958 4.180401 3.594832 0.000000 10 H 4.921529 4.665561 3.971530 1.073557 0.000000 11 H 3.629459 3.971545 3.874405 1.074031 1.824645 12 C 3.776566 4.338275 3.398315 1.315806 2.091758 13 C 2.970220 4.326929 3.641259 2.503936 3.485033 14 H 4.584407 4.921510 3.629427 2.072405 2.416172 15 H 3.849901 5.340607 4.512273 3.282597 4.170670 16 H 2.725434 4.408141 4.160903 2.665068 3.730614 11 12 13 14 15 11 H 0.000000 12 C 2.091376 0.000000 13 C 2.761639 1.507806 0.000000 14 H 3.041196 1.076892 2.197508 0.000000 15 H 3.648651 2.134042 1.085487 2.448799 0.000000 16 H 2.499007 2.142497 1.084240 3.061318 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0096834 2.6928317 1.9816882 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9633948065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000068 0.000000 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690306666 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.44D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047428 0.000261312 0.000129790 2 1 0.000016291 0.000030120 0.000035058 3 1 0.000014390 0.000039102 -0.000009562 4 6 -0.000243770 0.000239544 0.000104407 5 6 -0.001183087 -0.000477485 0.000143088 6 1 0.000052423 0.000040770 0.000048197 7 1 -0.000113280 -0.000063698 0.000008825 8 1 -0.000184747 -0.000066968 -0.000040982 9 6 0.001181444 -0.000481376 -0.000143098 10 1 0.000113063 -0.000064077 -0.000008828 11 1 0.000184496 -0.000067568 0.000040954 12 6 0.000244605 0.000238645 -0.000104416 13 6 -0.000046542 0.000261439 -0.000129767 14 1 -0.000052264 0.000040928 -0.000048173 15 1 -0.000016191 0.000030169 -0.000035053 16 1 -0.000014259 0.000039144 0.000009561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183087 RMS 0.000283678 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 = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049310456 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 9.42551 # 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 -0.722580 -1.128142 0.296701 2 1 0 -1.198946 -2.075558 0.064476 3 1 0 -0.664274 -1.044216 1.376141 4 6 0 -1.539096 0.002876 -0.275518 5 6 0 -1.795211 1.134753 0.344584 6 1 0 -1.893290 -0.146084 -1.281607 7 1 0 -2.357505 1.921569 -0.121471 8 1 0 -1.447961 1.324170 1.343240 9 6 0 1.798982 1.128781 -0.344552 10 1 0 2.363891 1.913708 0.121526 11 1 0 1.452373 1.319378 -1.343207 12 6 0 1.539093 -0.002251 0.275520 13 6 0 0.718820 -1.130529 -0.296733 14 1 0 1.892781 -0.152415 1.281608 15 1 0 1.192032 -2.079532 -0.064537 16 1 0 0.660794 -1.046378 -1.376171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085564 0.000000 3 H 1.084267 1.752143 0.000000 4 C 1.507758 2.133351 2.142357 0.000000 5 C 2.504700 3.277207 2.662900 1.315776 0.000000 6 H 2.196828 2.452941 3.062800 1.076967 2.072356 7 H 3.485482 4.165796 3.729042 2.091627 1.073527 8 H 2.763196 3.640796 2.494895 2.091530 1.074139 9 C 3.444297 4.407115 3.708145 3.523520 3.659667 10 H 4.337032 5.348954 4.415106 4.363740 4.237293 11 H 3.661977 4.531738 4.178711 3.438317 3.664632 12 C 2.526509 3.440930 2.674301 3.127126 3.523511 13 C 1.558783 2.168266 2.172305 2.526509 3.444292 14 H 2.960101 3.839097 2.709756 3.771808 4.016976 15 H 2.168266 2.394460 2.567743 3.440930 4.407111 16 H 2.172305 2.567743 3.054673 2.674301 3.708138 6 7 8 9 10 6 H 0.000000 7 H 2.415906 0.000000 8 H 3.041346 1.824701 0.000000 9 C 4.016992 4.237295 3.664622 0.000000 10 H 4.933063 4.727652 4.046029 1.073527 0.000000 11 H 3.653058 4.046041 3.953347 1.074139 1.824701 12 C 3.771815 4.363733 3.438300 1.315776 2.091627 13 C 2.960106 4.337027 3.661967 2.504700 3.485482 14 H 4.572138 4.933049 3.653033 2.072356 2.415906 15 H 3.839101 5.348950 4.531731 3.277205 4.165794 16 H 2.709763 4.415101 4.178700 2.662898 3.729041 11 12 13 14 15 11 H 0.000000 12 C 2.091530 0.000000 13 C 2.763196 1.507758 0.000000 14 H 3.041346 1.076967 2.196828 0.000000 15 H 3.640791 2.133351 1.085564 2.452944 0.000000 16 H 2.494892 2.142357 1.084267 3.062801 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0464579 2.6476969 1.9649700 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6432191774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690487752 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-10 4.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.36D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022411 0.000205021 0.000060318 2 1 0.000008599 0.000020447 0.000015838 3 1 0.000005791 0.000024445 -0.000005112 4 6 -0.000185668 0.000300568 0.000089865 5 6 -0.000945698 -0.000478486 0.000158402 6 1 0.000058985 0.000059809 0.000069150 7 1 -0.000091911 -0.000047646 0.000011050 8 1 -0.000165820 -0.000081973 -0.000064054 9 6 0.000944069 -0.000481586 -0.000158415 10 1 0.000091749 -0.000047953 -0.000011053 11 1 0.000165523 -0.000082511 0.000064022 12 6 0.000186692 0.000299872 -0.000089865 13 6 -0.000021716 0.000205072 -0.000060301 14 1 -0.000058766 0.000059990 -0.000069123 15 1 -0.000008531 0.000020472 -0.000015835 16 1 -0.000005709 0.000024460 0.000005112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945698 RMS 0.000240638 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 = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070581228 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 9.73951 # 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 -0.722070 -1.122978 0.297348 2 1 0 -1.197713 -2.071364 0.067200 3 1 0 -0.663340 -1.037166 1.376654 4 6 0 -1.541564 0.005326 -0.275853 5 6 0 -1.821654 1.127492 0.351443 6 1 0 -1.878997 -0.138094 -1.288574 7 1 0 -2.386931 1.911649 -0.115418 8 1 0 -1.492262 1.311319 1.357292 9 6 0 1.825400 1.121433 -0.351412 10 1 0 2.393283 1.903691 0.115472 11 1 0 1.496628 1.306381 -1.357258 12 6 0 1.541571 0.000190 0.275854 13 6 0 0.718327 -1.125365 -0.297380 14 1 0 1.878517 -0.144378 1.288573 15 1 0 1.190813 -2.075335 -0.067260 16 1 0 0.659884 -1.039326 -1.376684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085652 0.000000 3 H 1.084304 1.752082 0.000000 4 C 1.507714 2.132736 2.142160 0.000000 5 C 2.505320 3.271510 2.660544 1.315754 0.000000 6 H 2.196274 2.457601 3.064244 1.077048 2.072354 7 H 3.485843 4.160767 3.727272 2.091519 1.073499 8 H 2.764503 3.632305 2.490556 2.091701 1.074255 9 C 3.456569 4.416831 3.720160 3.547936 3.714168 10 H 4.347324 5.357112 4.425174 4.386336 4.292302 11 H 3.682679 4.549474 4.199042 3.477469 3.736664 12 C 2.527061 3.440719 2.673855 3.132113 3.547929 13 C 1.558349 2.167728 2.172366 2.527061 3.456565 14 H 2.950125 3.829911 2.695527 3.763881 4.023324 15 H 2.167728 2.392311 2.569157 3.440719 4.416828 16 H 2.172366 2.569157 3.054799 2.673855 3.720155 6 7 8 9 10 6 H 0.000000 7 H 2.415727 0.000000 8 H 3.041540 1.824748 0.000000 9 C 4.023336 4.292303 3.736657 0.000000 10 H 4.938886 4.785793 4.121951 1.073499 0.000000 11 H 3.672338 4.121959 4.037607 1.074255 1.824748 12 C 3.763886 4.386331 3.477457 1.315754 2.091519 13 C 2.950129 4.347320 3.682672 2.505320 3.485843 14 H 4.556384 4.938875 3.672319 2.072354 2.415727 15 H 3.829914 5.357109 4.549469 3.271508 4.160765 16 H 2.695533 4.425170 4.199034 2.660543 3.727271 11 12 13 14 15 11 H 0.000000 12 C 2.091700 0.000000 13 C 2.764504 1.507713 0.000000 14 H 3.041540 1.077048 2.196274 0.000000 15 H 3.632302 2.132736 1.085652 2.457603 0.000000 16 H 2.490554 2.142159 1.084304 3.064244 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0834839 2.6049645 1.9491941 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3423083791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000148 0.000000 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690639650 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-10 4.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004568 0.000156687 0.000009219 2 1 0.000003196 0.000013267 0.000001721 3 1 -0.000000524 0.000013013 -0.000003077 4 6 -0.000144360 0.000354780 0.000080158 5 6 -0.000748775 -0.000483261 0.000166442 6 1 0.000067058 0.000077792 0.000100301 7 1 -0.000075122 -0.000033389 0.000013075 8 1 -0.000153077 -0.000097124 -0.000097836 9 6 0.000747144 -0.000485706 -0.000166457 10 1 0.000075008 -0.000033640 -0.000013077 11 1 0.000152734 -0.000097622 0.000097802 12 6 0.000145553 0.000354232 -0.000080152 13 6 -0.000004037 0.000156685 -0.000009208 14 1 -0.000066783 0.000078002 -0.000100271 15 1 -0.000003153 0.000013275 -0.000001718 16 1 0.000000567 0.000013008 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748775 RMS 0.000211145 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 = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103524960 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31396 NET REACTION COORDINATE UP TO THIS POINT = 10.05347 # 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 -0.722064 -1.118387 0.296728 2 1 0 -1.197205 -2.067005 0.066025 3 1 0 -0.664677 -1.032813 1.376176 4 6 0 -1.542770 0.008943 -0.276556 5 6 0 -1.847212 1.119717 0.359573 6 1 0 -1.861669 -0.126079 -1.296499 7 1 0 -2.414065 1.902691 -0.107305 8 1 0 -1.537397 1.295036 1.373256 9 6 0 1.850931 1.113573 -0.359542 10 1 0 2.420386 1.894643 0.107359 11 1 0 1.541706 1.289948 -1.373222 12 6 0 1.542789 0.003802 0.276557 13 6 0 0.718336 -1.120775 -0.296760 14 1 0 1.861233 -0.132308 1.296498 15 1 0 1.190319 -2.070974 -0.066085 16 1 0 0.661235 -1.034979 -1.376205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085752 0.000000 3 H 1.084354 1.752036 0.000000 4 C 1.507676 2.132214 2.141921 0.000000 5 C 2.505798 3.265559 2.658056 1.315737 0.000000 6 H 2.195848 2.462758 3.065640 1.077132 2.072388 7 H 3.486119 4.155632 3.725354 2.091431 1.073474 8 H 2.765555 3.623244 2.486067 2.091875 1.074372 9 C 3.468809 4.425869 3.734698 3.569915 3.767416 10 H 4.357660 5.365009 4.438188 4.405662 4.344711 11 H 3.703170 4.565325 4.221674 3.515343 3.810029 12 C 2.527701 3.440949 2.675189 3.134745 3.569911 13 C 1.557879 2.167086 2.172367 2.527701 3.468806 14 H 2.940291 3.822454 2.682811 3.752556 4.024669 15 H 2.167086 2.391180 2.568833 3.440949 4.425866 16 H 2.172367 2.568833 3.055102 2.675190 3.734695 6 7 8 9 10 6 H 0.000000 7 H 2.415623 0.000000 8 H 3.041762 1.824789 0.000000 9 C 4.024677 4.344712 3.810024 0.000000 10 H 4.938637 4.839222 4.198341 1.073474 0.000000 11 H 3.687002 4.198347 4.126020 1.074372 1.824789 12 C 3.752560 4.405658 3.515334 1.315737 2.091431 13 C 2.940294 4.357658 3.703164 2.505798 3.486119 14 H 4.536923 4.938629 3.686989 2.072388 2.415623 15 H 3.822456 5.365007 4.565321 3.265557 4.155631 16 H 2.682815 4.438185 4.221669 2.658055 3.725354 11 12 13 14 15 11 H 0.000000 12 C 2.091875 0.000000 13 C 2.765555 1.507676 0.000000 14 H 3.041761 1.077132 2.195848 0.000000 15 H 3.623242 2.132214 1.085752 2.462759 0.000000 16 H 2.486066 2.141921 1.084354 3.065640 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1202922 2.5651352 1.9345596 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0651661934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690769960 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-10 4.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007505 0.000116564 -0.000025248 2 1 0.000000976 0.000010147 -0.000007375 3 1 -0.000005214 0.000004814 -0.000005074 4 6 -0.000119004 0.000397218 0.000074120 5 6 -0.000592144 -0.000487439 0.000168547 6 1 0.000075280 0.000093010 0.000138941 7 1 -0.000061799 -0.000022257 0.000015890 8 1 -0.000144895 -0.000110621 -0.000139194 9 6 0.000590510 -0.000489368 -0.000168563 10 1 0.000061723 -0.000022463 -0.000015890 11 1 0.000144511 -0.000111094 0.000139160 12 6 0.000120331 0.000396768 -0.000074110 13 6 0.000007900 0.000116526 0.000025255 14 1 -0.000074957 0.000093251 -0.000138911 15 1 -0.000000943 0.000010149 0.000007376 16 1 0.000005230 0.000004795 0.000005074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592144 RMS 0.000193577 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 = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146632593 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 10.36746 # 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 -0.722491 -1.114379 0.295006 2 1 0 -1.197374 -2.062530 0.061362 3 1 0 -0.667977 -1.030999 1.374834 4 6 0 -1.542769 0.013623 -0.277495 5 6 0 -1.871704 1.111530 0.368669 6 1 0 -1.841659 -0.110397 -1.304950 7 1 0 -2.438827 1.894704 -0.097498 8 1 0 -1.582880 1.275685 1.390505 9 6 0 1.875395 1.105304 -0.368637 10 1 0 2.445121 1.886574 0.097551 11 1 0 1.587122 1.270447 -1.390470 12 6 0 1.542804 0.008481 0.277496 13 6 0 0.718777 -1.116769 -0.295037 14 1 0 1.841277 -0.116561 1.304948 15 1 0 1.190503 -2.066501 -0.061421 16 1 0 0.664542 -1.033177 -1.374864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085861 0.000000 3 H 1.084414 1.752007 0.000000 4 C 1.507648 2.131791 2.141655 0.000000 5 C 2.506150 3.259420 2.655515 1.315723 0.000000 6 H 2.195535 2.468347 3.066966 1.077209 2.072440 7 H 3.486324 4.150440 3.723360 2.091360 1.073453 8 H 2.766368 3.613712 2.481549 2.092040 1.074484 9 C 3.480866 4.434184 3.751297 3.589418 3.818954 10 H 4.367891 5.372570 4.453657 4.421750 4.394221 11 H 3.723243 4.579298 4.246061 3.551695 3.883723 12 C 2.528376 3.441567 2.678101 3.135092 3.589414 13 C 1.557373 2.166362 2.172307 2.528376 3.480864 14 H 2.930619 3.816635 2.671598 3.738026 4.021325 15 H 2.166362 2.391035 2.566913 3.441567 4.434182 16 H 2.172307 2.566913 3.055560 2.678101 3.751295 6 7 8 9 10 6 H 0.000000 7 H 2.415571 0.000000 8 H 3.041984 1.824824 0.000000 9 C 4.021331 4.394222 3.883719 0.000000 10 H 4.932685 4.887848 4.274308 1.073453 0.000000 11 H 3.697375 4.274312 4.216961 1.074484 1.824824 12 C 3.738028 4.421747 3.551689 1.315723 2.091360 13 C 2.930621 4.367890 3.723239 2.506151 3.486324 14 H 4.513936 4.932680 3.697366 2.072440 2.415571 15 H 3.816637 5.372568 4.579296 3.259419 4.150439 16 H 2.671601 4.453656 4.246058 2.655515 3.723360 11 12 13 14 15 11 H 0.000000 12 C 2.092040 0.000000 13 C 2.766368 1.507648 0.000000 14 H 3.041983 1.077209 2.195535 0.000000 15 H 3.613710 2.131791 1.085861 2.468347 0.000000 16 H 2.481548 2.141655 1.084414 3.066966 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1567324 2.5283503 1.9210976 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8134722680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000222 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690884810 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015403 0.000084693 -0.000046196 2 1 0.000001651 0.000011050 -0.000012226 3 1 -0.000008737 -0.000000525 -0.000010697 4 6 -0.000105958 0.000425045 0.000070791 5 6 -0.000472693 -0.000487564 0.000166079 6 1 0.000081773 0.000103841 0.000179137 7 1 -0.000051036 -0.000014838 0.000019620 8 1 -0.000138801 -0.000120513 -0.000181751 9 6 0.000471064 -0.000489102 -0.000166096 10 1 0.000050985 -0.000015008 -0.000019620 11 1 0.000138388 -0.000120969 0.000181722 12 6 0.000107374 0.000424651 -0.000070778 13 6 0.000015690 0.000084632 0.000046201 14 1 -0.000081417 0.000104108 -0.000179110 15 1 -0.000001614 0.000011054 0.000012227 16 1 0.000008735 -0.000000555 0.000010698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489102 RMS 0.000184300 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 = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193765188 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 10.68154 # 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 -0.723247 -1.110873 0.292429 2 1 0 -1.198088 -2.057959 0.053906 3 1 0 -0.672788 -1.031305 1.372808 4 6 0 -1.541751 0.019182 -0.278511 5 6 0 -1.895152 1.103018 0.378376 6 1 0 -1.819525 -0.091672 -1.313437 7 1 0 -2.461472 1.887545 -0.086451 8 1 0 -1.628362 1.253808 1.408333 9 6 0 1.898814 1.096714 -0.378345 10 1 0 2.467741 1.879339 0.086505 11 1 0 1.632529 1.248420 -1.408299 12 6 0 1.541806 0.014043 0.278512 13 6 0 0.719545 -1.113265 -0.292461 14 1 0 1.819207 -0.097763 1.313436 15 1 0 1.191232 -2.061933 -0.053965 16 1 0 0.669351 -1.033499 -1.372837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085974 0.000000 3 H 1.084479 1.751987 0.000000 4 C 1.507629 2.131460 2.141372 0.000000 5 C 2.506404 3.253146 2.652998 1.315710 0.000000 6 H 2.195314 2.474288 3.068196 1.077274 2.072495 7 H 3.486471 4.145219 3.721358 2.091303 1.073436 8 H 2.766982 3.603805 2.477120 2.092187 1.074582 9 C 3.492647 4.441803 3.769368 3.606734 3.868700 10 H 4.377919 5.379748 4.470944 4.435025 4.441025 11 H 3.742782 4.591577 4.271555 3.586572 3.957004 12 C 2.529050 3.442479 2.682286 3.133469 3.606732 13 C 1.556840 2.165579 2.172194 2.529050 3.492645 14 H 2.921116 3.812198 2.661778 3.720754 4.014059 15 H 2.165579 2.391757 2.563678 3.442479 4.441801 16 H 2.172194 2.563678 3.056126 2.682286 3.769367 6 7 8 9 10 6 H 0.000000 7 H 2.415551 0.000000 8 H 3.042186 1.824849 0.000000 9 C 4.014063 4.441025 3.957002 0.000000 10 H 4.921928 4.932253 4.349319 1.073436 0.000000 11 H 3.704257 4.349322 4.308927 1.074582 1.824849 12 C 3.720756 4.435024 3.586568 1.315710 2.091303 13 C 2.921117 4.377918 3.742780 2.506404 3.486471 14 H 4.487858 4.921924 3.704251 2.072495 2.415551 15 H 3.812199 5.379747 4.591575 3.253145 4.145218 16 H 2.661780 4.470943 4.271553 2.652998 3.721358 11 12 13 14 15 11 H 0.000000 12 C 2.092187 0.000000 13 C 2.766982 1.507629 0.000000 14 H 3.042186 1.077274 2.195314 0.000000 15 H 3.603804 2.131460 1.085974 2.474289 0.000000 16 H 2.477120 2.141372 1.084479 3.068197 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1930341 2.4943624 1.9086699 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5857057967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690988560 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 4.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020380 0.000060685 -0.000057397 2 1 0.000003995 0.000014442 -0.000014089 3 1 -0.000011273 -0.000003662 -0.000017952 4 6 -0.000100960 0.000439449 0.000069755 5 6 -0.000384107 -0.000483126 0.000159975 6 1 0.000085164 0.000109773 0.000215375 7 1 -0.000042406 -0.000010643 0.000023614 8 1 -0.000132671 -0.000125911 -0.000219782 9 6 0.000382497 -0.000484376 -0.000159991 10 1 0.000042370 -0.000010784 -0.000023613 11 1 0.000132243 -0.000126350 0.000219758 12 6 0.000102421 0.000439083 -0.000069741 13 6 0.000020585 0.000060611 0.000057400 14 1 -0.000084791 0.000110055 -0.000215352 15 1 -0.000003947 0.000014455 0.000014090 16 1 0.000011260 -0.000003701 0.000017952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484376 RMS 0.000179452 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 = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238306915 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 10.99570 # 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 -0.724224 -1.107742 0.289252 2 1 0 -1.199188 -2.053282 0.044403 3 1 0 -0.678650 -1.033227 1.370273 4 6 0 -1.539953 0.025429 -0.279458 5 6 0 -1.917718 1.094235 0.388386 6 1 0 -1.795840 -0.070564 -1.321539 7 1 0 -2.482434 1.880992 -0.074584 8 1 0 -1.673677 1.229939 1.426138 9 6 0 1.921350 1.087857 -0.388355 10 1 0 2.488681 1.872717 0.074637 11 1 0 1.677763 1.224401 -1.426104 12 6 0 1.540029 0.020296 0.279459 13 6 0 0.720533 -1.110138 -0.289284 14 1 0 1.795593 -0.076577 1.321538 15 1 0 1.192347 -2.057260 -0.044461 16 1 0 0.675207 -1.035441 -1.370302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086088 0.000000 3 H 1.084544 1.751971 0.000000 4 C 1.507621 2.131208 2.141077 0.000000 5 C 2.506583 3.246763 2.650564 1.315700 0.000000 6 H 2.195165 2.480517 3.069314 1.077323 2.072547 7 H 3.486576 4.139975 3.719398 2.091258 1.073421 8 H 2.767439 3.593587 2.472877 2.092316 1.074664 9 C 3.504122 4.448796 3.788373 3.622324 3.916863 10 H 4.387706 5.386535 4.489451 4.446094 4.485625 11 H 3.761766 4.602439 4.297592 3.620225 4.029492 12 C 2.529705 3.443586 2.687438 3.130288 3.622323 13 C 1.556288 2.164762 2.172040 2.529705 3.504121 14 H 2.911768 3.808825 2.653193 3.701278 4.003780 15 H 2.164762 2.393189 2.559443 3.443586 4.448796 16 H 2.172040 2.559443 3.056745 2.687438 3.788372 6 7 8 9 10 6 H 0.000000 7 H 2.415549 0.000000 8 H 3.042361 1.824863 0.000000 9 C 4.003782 4.485625 4.029490 0.000000 10 H 4.907420 4.973361 4.423227 1.073421 0.000000 11 H 3.708610 4.423229 4.400848 1.074664 1.824863 12 C 3.701279 4.446093 3.620222 1.315700 2.091258 13 C 2.911769 4.387705 3.761764 2.506583 3.486576 14 H 4.459180 4.907417 3.708606 2.072547 2.415549 15 H 3.808826 5.386535 4.602438 3.246763 4.139974 16 H 2.653194 4.489451 4.297590 2.650564 3.719398 11 12 13 14 15 11 H 0.000000 12 C 2.092315 0.000000 13 C 2.767440 1.507621 0.000000 14 H 3.042361 1.077323 2.195165 0.000000 15 H 3.593586 2.131208 1.086088 2.480517 0.000000 16 H 2.472876 2.141077 1.084544 3.069314 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2296706 2.4627027 1.8970471 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3783465731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084017 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023285 0.000043452 -0.000062252 2 1 0.000006772 0.000018580 -0.000014164 3 1 -0.000012908 -0.000005292 -0.000024894 4 6 -0.000100794 0.000444128 0.000070787 5 6 -0.000318430 -0.000475607 0.000150904 6 1 0.000085141 0.000111419 0.000245108 7 1 -0.000035682 -0.000008637 0.000027142 8 1 -0.000125422 -0.000127168 -0.000250783 9 6 0.000316847 -0.000476645 -0.000150920 10 1 0.000035653 -0.000008755 -0.000027142 11 1 0.000124993 -0.000127586 0.000250763 12 6 0.000102269 0.000443772 -0.000070773 13 6 0.000023432 0.000043370 0.000062254 14 1 -0.000084765 0.000111704 -0.000245091 15 1 -0.000006710 0.000018602 0.000014165 16 1 0.000012890 -0.000005336 0.000024894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476645 RMS 0.000176434 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 = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.276945307 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 11.30992 # 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 -0.725336 -1.104863 0.285686 2 1 0 -1.200536 -2.048476 0.033482 3 1 0 -0.685188 -1.036315 1.367379 4 6 0 -1.537591 0.032203 -0.280223 5 6 0 -1.939610 1.085206 0.398467 6 1 0 -1.771078 -0.047626 -1.328942 7 1 0 -2.502164 1.874830 -0.062216 8 1 0 -1.718783 1.204502 1.443480 9 6 0 1.943211 1.078756 -0.398437 10 1 0 2.508391 1.866489 0.062269 11 1 0 1.722784 1.198815 -1.443446 12 6 0 1.537689 0.027077 0.280224 13 6 0 0.721655 -1.107263 -0.285717 14 1 0 1.770908 -0.053557 1.328941 15 1 0 1.193711 -2.052459 -0.033540 16 1 0 0.681735 -1.038551 -1.367408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086198 0.000000 3 H 1.084606 1.751951 0.000000 4 C 1.507623 2.131018 2.140774 0.000000 5 C 2.506707 3.240279 2.648248 1.315696 0.000000 6 H 2.195073 2.486989 3.070311 1.077358 2.072596 7 H 3.486649 4.134697 3.717514 2.091221 1.073407 8 H 2.767777 3.583091 2.468881 2.092431 1.074731 9 C 3.515304 4.455253 3.807901 3.636651 3.963760 10 H 4.397254 5.392951 4.508718 4.455544 4.528591 11 H 3.780228 4.612159 4.323757 3.652960 4.101059 12 C 2.530337 3.444805 2.693305 3.125936 3.636650 13 C 1.555728 2.163929 2.171858 2.530336 3.515303 14 H 2.902561 3.806231 2.645694 3.680072 3.991304 15 H 2.163929 2.395189 2.554483 3.444805 4.455252 16 H 2.171858 2.554483 3.057375 2.693305 3.807901 6 7 8 9 10 6 H 0.000000 7 H 2.415558 0.000000 8 H 3.042513 1.824869 0.000000 9 C 3.991305 4.528592 4.101058 0.000000 10 H 4.890108 5.012108 4.496106 1.073407 0.000000 11 H 3.711307 4.496108 4.492078 1.074731 1.824869 12 C 3.680072 4.455544 3.652958 1.315696 2.091221 13 C 2.902562 4.397253 3.780227 2.506707 3.486649 14 H 4.428322 4.890106 3.711304 2.072596 2.415558 15 H 3.806231 5.392951 4.612159 3.240279 4.134697 16 H 2.645695 4.508717 4.323756 2.648248 3.717514 11 12 13 14 15 11 H 0.000000 12 C 2.092431 0.000000 13 C 2.767777 1.507623 0.000000 14 H 3.042513 1.077358 2.195073 0.000000 15 H 3.583090 2.131018 1.086198 2.486990 0.000000 16 H 2.468881 2.140774 1.084606 3.070311 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2671762 2.4328743 1.8859939 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1874200843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= 0.000000 -0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691172832 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 4.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-10 4.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024707 0.000031424 -0.000063198 2 1 0.000009273 0.000022386 -0.000013276 3 1 -0.000013766 -0.000005957 -0.000030545 4 6 -0.000103562 0.000442707 0.000073535 5 6 -0.000268028 -0.000466530 0.000139411 6 1 0.000082144 0.000109819 0.000268409 7 1 -0.000030549 -0.000007873 0.000029831 8 1 -0.000116805 -0.000125199 -0.000274972 9 6 0.000266475 -0.000467405 -0.000139425 10 1 0.000030523 -0.000007974 -0.000029831 11 1 0.000116384 -0.000125591 0.000274957 12 6 0.000105033 0.000442348 -0.000073522 13 6 0.000024812 0.000031338 0.000063199 14 1 -0.000081776 0.000110096 -0.000268396 15 1 -0.000009199 0.000022416 0.000013277 16 1 0.000013746 -0.000006004 0.000030545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467405 RMS 0.000173950 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 = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309737438 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 11.62417 # 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 -0.726521 -1.102133 0.281884 2 1 0 -1.202029 -2.043518 0.021611 3 1 0 -0.692127 -1.040220 1.364233 4 6 0 -1.534837 0.039384 -0.280726 5 6 0 -1.961012 1.075942 0.408466 6 1 0 -1.745595 -0.023270 -1.335432 7 1 0 -2.521041 1.868878 -0.049565 8 1 0 -1.763691 1.177803 1.460063 9 6 0 1.964583 1.069420 -0.408436 10 1 0 2.527247 1.860475 0.049618 11 1 0 1.767602 1.171967 -1.460030 12 6 0 1.534959 0.034268 0.280728 13 6 0 0.722848 -1.104537 -0.281915 14 1 0 1.745507 -0.029117 1.335432 15 1 0 1.195221 -2.047507 -0.021669 16 1 0 0.688661 -1.042479 -1.364262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086305 0.000000 3 H 1.084664 1.751925 0.000000 4 C 1.507636 2.130881 2.140467 0.000000 5 C 2.506791 3.233689 2.646073 1.315699 0.000000 6 H 2.195032 2.493679 3.071184 1.077381 2.072644 7 H 3.486698 4.129371 3.715724 2.091191 1.073393 8 H 2.768020 3.572326 2.465169 2.092538 1.074787 9 C 3.526219 4.461251 3.827668 3.650099 4.009696 10 H 4.406586 5.399024 4.528423 4.463858 4.570420 11 H 3.798215 4.620965 4.349770 3.685051 4.171698 12 C 2.530948 3.446077 2.699708 3.120722 3.650098 13 C 1.555167 2.163092 2.171657 2.530948 3.526218 14 H 2.893483 3.804196 2.639170 3.657501 3.977273 15 H 2.163092 2.397645 2.549007 3.446077 4.461251 16 H 2.171657 2.549007 3.057984 2.699708 3.827668 6 7 8 9 10 6 H 0.000000 7 H 2.415574 0.000000 8 H 3.042646 1.824867 0.000000 9 C 3.977274 4.570420 4.171697 0.000000 10 H 4.870733 5.049270 4.568101 1.073393 0.000000 11 H 3.713040 4.568102 4.582249 1.074787 1.824867 12 C 3.657502 4.463857 3.685050 1.315699 2.091191 13 C 2.893483 4.406586 3.798215 2.506791 3.486698 14 H 4.395605 4.870732 3.713039 2.072644 2.415574 15 H 3.804196 5.399023 4.620965 3.233689 4.129371 16 H 2.639170 4.528423 4.349769 2.646072 3.715724 11 12 13 14 15 11 H 0.000000 12 C 2.092538 0.000000 13 C 2.768020 1.507636 0.000000 14 H 3.042646 1.077381 2.195032 0.000000 15 H 3.572326 2.130881 1.086305 2.493679 0.000000 16 H 2.465169 2.140467 1.084664 3.071184 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3060325 2.4044603 1.8753143 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0094479340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= -0.000001 -0.000298 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691255858 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025060 0.000023005 -0.000061691 2 1 0.000011272 0.000025463 -0.000011865 3 1 -0.000014004 -0.000006012 -0.000034737 4 6 -0.000108298 0.000437512 0.000077507 5 6 -0.000226662 -0.000456550 0.000125871 6 1 0.000076827 0.000105875 0.000286475 7 1 -0.000026593 -0.000007729 0.000031629 8 1 -0.000106907 -0.000120867 -0.000293709 9 6 0.000225143 -0.000457291 -0.000125885 10 1 0.000026567 -0.000007817 -0.000031629 11 1 0.000106503 -0.000121228 0.000293698 12 6 0.000109751 0.000437142 -0.000077494 13 6 0.000025138 0.000022919 0.000061691 14 1 -0.000076473 0.000106136 -0.000286465 15 1 -0.000011187 0.000025500 0.000011866 16 1 0.000013984 -0.000006060 0.000034737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457291 RMS 0.000171436 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 = 0.000000479 at pt 23 Maximum DWI gradient std dev = 0.338487017 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.93844 # 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 -0.727734 -1.099474 0.277954 2 1 0 -1.203596 -2.038390 0.009124 3 1 0 -0.699276 -1.044689 1.360913 4 6 0 -1.531820 0.046891 -0.280915 5 6 0 -1.982069 1.066444 0.418282 6 1 0 -1.719651 0.002212 -1.340867 7 1 0 -2.539349 1.863004 -0.036774 8 1 0 -1.808416 1.150052 1.475694 9 6 0 1.985608 1.059853 -0.418252 10 1 0 2.545536 1.854541 0.036826 11 1 0 1.812235 1.144068 -1.475662 12 6 0 1.531967 0.041784 0.280916 13 6 0 0.724071 -1.101882 -0.277985 14 1 0 1.719648 -0.003549 1.340868 15 1 0 1.196805 -2.042385 -0.009181 16 1 0 0.695795 -1.046972 -1.360943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086406 0.000000 3 H 1.084718 1.751889 0.000000 4 C 1.507660 2.130786 2.140158 0.000000 5 C 2.506840 3.226984 2.644049 1.315709 0.000000 6 H 2.195038 2.500569 3.071935 1.077393 2.072694 7 H 3.486729 4.123981 3.714038 2.091169 1.073380 8 H 2.768181 3.561292 2.461759 2.092641 1.074833 9 C 3.536894 4.466854 3.847483 3.662956 4.054909 10 H 4.415727 5.404782 4.548356 4.471396 4.611487 11 H 3.815769 4.629024 4.375444 3.716708 4.241437 12 C 2.531547 3.447362 2.706523 3.114879 3.662956 13 C 1.554610 2.162262 2.171446 2.531547 3.536894 14 H 2.884531 3.802562 2.633547 3.633836 3.962166 15 H 2.162262 2.400475 2.543163 3.447362 4.466853 16 H 2.171446 2.543163 3.058551 2.706523 3.847483 6 7 8 9 10 6 H 0.000000 7 H 2.415598 0.000000 8 H 3.042768 1.824862 0.000000 9 C 3.962167 4.611487 4.241437 0.000000 10 H 4.849843 5.085424 4.639347 1.073380 0.000000 11 H 3.714327 4.639348 4.671151 1.074833 1.824862 12 C 3.633837 4.471396 3.716708 1.315709 2.091169 13 C 2.884531 4.415727 3.815769 2.506840 3.486729 14 H 4.361251 4.849843 3.714326 2.072694 2.415598 15 H 3.802562 5.404782 4.629024 3.226984 4.123981 16 H 2.633547 4.548356 4.375443 2.644049 3.714038 11 12 13 14 15 11 H 0.000000 12 C 2.092641 0.000000 13 C 2.768181 1.507660 0.000000 14 H 3.042768 1.077393 2.195038 0.000000 15 H 3.561292 2.130786 1.086406 2.500569 0.000000 16 H 2.461759 2.140158 1.084718 3.071935 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3466339 2.3771476 1.8648609 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8417165555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= -0.000001 -0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333354 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024616 0.000016880 -0.000058465 2 1 0.000012783 0.000027769 -0.000010120 3 1 -0.000013756 -0.000005660 -0.000037657 4 6 -0.000114579 0.000429601 0.000082175 5 6 -0.000189645 -0.000445537 0.000110441 6 1 0.000069728 0.000100176 0.000300576 7 1 -0.000023396 -0.000007851 0.000032613 8 1 -0.000095842 -0.000114748 -0.000308401 9 6 0.000188162 -0.000446158 -0.000110454 10 1 0.000023370 -0.000007928 -0.000032613 11 1 0.000095459 -0.000115073 0.000308393 12 6 0.000116007 0.000429214 -0.000082163 13 6 0.000024673 0.000016796 0.000058466 14 1 -0.000069394 0.000100415 -0.000300568 15 1 -0.000012690 0.000027811 0.000010121 16 1 0.000013736 -0.000005706 0.000037656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446158 RMS 0.000168629 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 = 0.000000448 at pt 44 Maximum DWI gradient std dev = 0.365722763 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 12.25271 # 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 -0.728949 -1.096830 0.273972 2 1 0 -1.205188 -2.033076 -0.003746 3 1 0 -0.706503 -1.049540 1.357475 4 6 0 -1.528636 0.054661 -0.280753 5 6 0 -2.002887 1.056713 0.427847 6 1 0 -1.693442 0.028609 -1.345152 7 1 0 -2.557299 1.857111 -0.023937 8 1 0 -1.852969 1.121401 1.490246 9 6 0 2.006393 1.050053 -0.427818 10 1 0 2.563466 1.848588 0.023989 11 1 0 1.856692 1.115270 -1.490214 12 6 0 1.528810 0.049564 0.280755 13 6 0 0.725294 -1.099243 -0.274003 14 1 0 1.693528 0.022934 1.345152 15 1 0 1.198414 -2.037076 0.003689 16 1 0 0.703006 -1.051848 -1.357505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086502 0.000000 3 H 1.084767 1.751843 0.000000 4 C 1.507697 2.130727 2.139849 0.000000 5 C 2.506859 3.220154 2.642181 1.315727 0.000000 6 H 2.195090 2.507649 3.072563 1.077397 2.072747 7 H 3.486743 4.118515 3.712461 2.091155 1.073368 8 H 2.768266 3.549981 2.458658 2.092741 1.074872 9 C 3.547353 4.472110 3.867217 3.675441 4.099577 10 H 4.424701 5.410253 4.568373 4.478431 4.652069 11 H 3.832921 4.636461 4.400648 3.748084 4.310306 12 C 2.532142 3.448634 2.713665 3.108584 3.675441 13 C 1.554061 2.161445 2.171229 2.532142 3.547353 14 H 2.875708 3.801218 2.628783 3.609282 3.946344 15 H 2.161445 2.403616 2.537060 3.448634 4.472110 16 H 2.171229 2.537060 3.059058 2.713665 3.867217 6 7 8 9 10 6 H 0.000000 7 H 2.415632 0.000000 8 H 3.042881 1.824855 0.000000 9 C 3.946344 4.652069 4.310306 0.000000 10 H 4.827850 5.120996 4.709948 1.073368 0.000000 11 H 3.715553 4.709948 4.758652 1.074872 1.824855 12 C 3.609282 4.478431 3.748084 1.315727 2.091155 13 C 2.875708 4.424701 3.832920 2.506859 3.486743 14 H 4.325429 4.827850 3.715552 2.072747 2.415632 15 H 3.801218 5.410253 4.636461 3.220154 4.118515 16 H 2.628784 4.568373 4.400648 2.642181 3.712461 11 12 13 14 15 11 H 0.000000 12 C 2.092741 0.000000 13 C 2.768266 1.507697 0.000000 14 H 3.042881 1.077397 2.195090 0.000000 15 H 3.549980 2.130727 1.086502 2.507649 0.000000 16 H 2.458658 2.139849 1.084767 3.072563 1.751843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3892999 2.3507076 1.8545261 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6821578615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= -0.000001 -0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405118 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.26D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023528 0.000012081 -0.000053808 2 1 0.000013886 0.000029360 -0.000008098 3 1 -0.000013111 -0.000005003 -0.000039534 4 6 -0.000122278 0.000419208 0.000087055 5 6 -0.000153553 -0.000432924 0.000093079 6 1 0.000061190 0.000093031 0.000311611 7 1 -0.000020613 -0.000008043 0.000032860 8 1 -0.000083643 -0.000107142 -0.000320063 9 6 0.000152112 -0.000433427 -0.000093092 10 1 0.000020586 -0.000008110 -0.000032861 11 1 0.000083286 -0.000107428 0.000320057 12 6 0.000123672 0.000418797 -0.000087043 13 6 0.000023568 0.000012001 0.000053808 14 1 -0.000060880 0.000093242 -0.000311605 15 1 -0.000013788 0.000029405 0.000008098 16 1 0.000013094 -0.000005048 0.000039533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433427 RMS 0.000165377 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 = 0.000000525 at pt 19 Maximum DWI gradient std dev = 0.394158216 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 12.56698 # 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 -0.730144 -1.094156 0.269995 2 1 0 -1.206768 -2.027565 -0.016818 3 1 0 -0.713707 -1.054632 1.353962 4 6 0 -1.525366 0.062647 -0.280216 5 6 0 -2.023547 1.046749 0.437115 6 1 0 -1.667133 0.055753 -1.348218 7 1 0 -2.575057 1.851121 -0.011121 8 1 0 -1.897349 1.091968 1.503629 9 6 0 2.027020 1.040021 -0.437086 10 1 0 2.581204 1.842539 0.011173 11 1 0 1.900973 1.085689 -1.503598 12 6 0 1.525566 0.057562 0.280218 13 6 0 0.726499 -1.096572 -0.270026 14 1 0 1.667309 0.050166 1.348220 15 1 0 1.200013 -2.031571 0.016761 16 1 0 0.710193 -1.056963 -1.353991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086593 0.000000 3 H 1.084811 1.751784 0.000000 4 C 1.507747 2.130697 2.139542 0.000000 5 C 2.506849 3.213190 2.640472 1.315753 0.000000 6 H 2.195189 2.514910 3.073069 1.077392 2.072805 7 H 3.486744 4.112961 3.710993 2.091149 1.073356 8 H 2.768276 3.538382 2.455870 2.092839 1.074906 9 C 3.557615 4.477063 3.886773 3.687725 4.143834 10 H 4.433531 5.415462 4.588368 4.485181 4.692381 11 H 3.849693 4.643374 4.425288 3.779296 4.378327 12 C 2.532743 3.449874 2.721074 3.101983 3.687724 13 C 1.553525 2.160644 2.171011 2.532743 3.557615 14 H 2.867023 3.800081 2.624852 3.584011 3.930103 15 H 2.160644 2.407018 2.530778 3.449874 4.477062 16 H 2.171011 2.530778 3.059494 2.721074 3.886773 6 7 8 9 10 6 H 0.000000 7 H 2.415679 0.000000 8 H 3.042988 1.824848 0.000000 9 C 3.930103 4.692381 4.378326 0.000000 10 H 4.805093 5.156317 4.779982 1.073356 0.000000 11 H 3.717027 4.779982 4.844658 1.074906 1.824848 12 C 3.584011 4.485181 3.779296 1.315753 2.091149 13 C 2.867023 4.433531 3.849693 2.506849 3.486744 14 H 4.288276 4.805093 3.717027 2.072805 2.415679 15 H 3.800081 5.415462 4.643373 3.213190 4.112961 16 H 2.624852 4.588368 4.425288 2.640472 3.710993 11 12 13 14 15 11 H 0.000000 12 C 2.092839 0.000000 13 C 2.768276 1.507747 0.000000 14 H 3.042988 1.077392 2.195189 0.000000 15 H 3.538382 2.130697 1.086593 2.514910 0.000000 16 H 2.455870 2.139542 1.084811 3.073069 1.751784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4343048 2.3249646 1.8442266 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5291002201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= -0.000001 -0.000323 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470563 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021865 0.000007940 -0.000047770 2 1 0.000014643 0.000030270 -0.000005802 3 1 -0.000012115 -0.000004096 -0.000040516 4 6 -0.000131405 0.000406139 0.000091728 5 6 -0.000115876 -0.000417975 0.000073618 6 1 0.000051396 0.000084573 0.000320018 7 1 -0.000017982 -0.000008178 0.000032391 8 1 -0.000070275 -0.000098169 -0.000329227 9 6 0.000114485 -0.000418354 -0.000073630 10 1 0.000017954 -0.000008237 -0.000032392 11 1 0.000069948 -0.000098411 0.000329223 12 6 0.000132755 0.000405699 -0.000091717 13 6 0.000021892 0.000007865 0.000047770 14 1 -0.000051114 0.000084752 -0.000320014 15 1 -0.000014543 0.000030318 0.000005803 16 1 0.000012101 -0.000004137 0.000040516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418354 RMS 0.000161578 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 = 0.000000535 at pt 17 Maximum DWI gradient std dev = 0.426922546 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 12.88125 # 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 -0.731303 -1.091409 0.266074 2 1 0 -1.208309 -2.021848 -0.029932 3 1 0 -0.720800 -1.059836 1.350415 4 6 0 -1.522084 0.070807 -0.279284 5 6 0 -2.044121 1.036553 0.446047 6 1 0 -1.640880 0.083493 -1.350020 7 1 0 -2.592774 1.844964 0.001616 8 1 0 -1.941546 1.061857 1.515777 9 6 0 2.047560 1.029756 -0.446018 10 1 0 2.598900 1.836324 -0.001564 11 1 0 1.945069 1.055432 -1.515747 12 6 0 1.522311 0.065733 0.279286 13 6 0 0.727667 -1.093830 -0.266105 14 1 0 1.641149 0.077993 1.350022 15 1 0 1.201572 -2.025859 0.029875 16 1 0 0.717268 -1.062191 -1.350445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086679 0.000000 3 H 1.084851 1.751710 0.000000 4 C 1.507812 2.130689 2.139236 0.000000 5 C 2.506811 3.206081 2.638921 1.315787 0.000000 6 H 2.195332 2.522342 3.073450 1.077380 2.072869 7 H 3.486732 4.107308 3.709637 2.091152 1.073344 8 H 2.768213 3.526484 2.453395 2.092935 1.074934 9 C 3.567702 4.481751 3.906070 3.699965 4.187802 10 H 4.442242 5.420437 4.608253 4.491847 4.732615 11 H 3.866107 4.649849 4.449281 3.810443 4.445519 12 C 2.533363 3.451071 2.728693 3.095217 3.699965 13 C 1.553002 2.159860 2.170794 2.533363 3.567702 14 H 2.858491 3.799080 2.621727 3.558192 3.913722 15 H 2.159860 2.410626 2.524390 3.451071 4.481751 16 H 2.170794 2.524390 3.059851 2.728693 3.906070 6 7 8 9 10 6 H 0.000000 7 H 2.415741 0.000000 8 H 3.043089 1.824839 0.000000 9 C 3.913723 4.732615 4.445519 0.000000 10 H 4.781892 5.191682 4.849513 1.073344 0.000000 11 H 3.719028 4.849513 4.929093 1.074934 1.824839 12 C 3.558192 4.491847 3.810443 1.315787 2.091152 13 C 2.858491 4.442241 3.866107 2.506811 3.486732 14 H 4.249938 4.781892 3.719027 2.072869 2.415741 15 H 3.799080 5.420437 4.649849 3.206081 4.107308 16 H 2.621728 4.608253 4.449281 2.638921 3.709637 11 12 13 14 15 11 H 0.000000 12 C 2.092935 0.000000 13 C 2.768213 1.507812 0.000000 14 H 3.043089 1.077380 2.195332 0.000000 15 H 3.526484 2.130689 1.086679 2.522342 0.000000 16 H 2.453395 2.139236 1.084851 3.073450 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4819103 2.2997657 1.8338901 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3810154651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= -0.000001 -0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691528776 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.28D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019657 0.000003986 -0.000040319 2 1 0.000015075 0.000030468 -0.000003238 3 1 -0.000010788 -0.000002973 -0.000040640 4 6 -0.000141979 0.000390040 0.000095834 5 6 -0.000074723 -0.000399935 0.000051855 6 1 0.000040443 0.000074861 0.000325795 7 1 -0.000015311 -0.000008152 0.000031163 8 1 -0.000055676 -0.000087860 -0.000335971 9 6 0.000073391 -0.000400179 -0.000051867 10 1 0.000015284 -0.000008202 -0.000031163 11 1 0.000055384 -0.000088054 0.000335968 12 6 0.000143276 0.000389566 -0.000095823 13 6 0.000019671 0.000003920 0.000040320 14 1 -0.000040193 0.000075005 -0.000325791 15 1 -0.000014973 0.000030518 0.000003239 16 1 0.000010777 -0.000003010 0.000040640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400179 RMS 0.000157190 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 = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468057417 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 13.19551 # 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 -0.732409 -1.088546 0.262263 2 1 0 -1.209783 -2.015920 -0.042917 3 1 0 -0.727686 -1.065019 1.346884 4 6 0 -1.518871 0.079097 -0.277943 5 6 0 -2.064685 1.026122 0.454608 6 1 0 -1.614859 0.111668 -1.350524 7 1 0 -2.610607 1.838565 0.014210 8 1 0 -1.985545 1.031183 1.526637 9 6 0 2.068089 1.019257 -0.454579 10 1 0 2.616712 1.829866 -0.014159 11 1 0 1.988966 1.024612 -1.526608 12 6 0 1.519126 0.074033 0.277945 13 6 0 0.728781 -1.090971 -0.262293 14 1 0 1.615221 0.106255 1.350527 15 1 0 1.203066 -2.019937 0.042860 16 1 0 0.724138 -1.067397 -1.346914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507891 2.130697 2.138933 0.000000 5 C 2.506746 3.198814 2.637535 1.315827 0.000000 6 H 2.195521 2.529932 3.073707 1.077360 2.072938 7 H 3.486709 4.101540 3.708397 2.091165 1.073334 8 H 2.768076 3.514277 2.451240 2.093026 1.074958 9 C 3.577636 4.486224 3.925027 3.712329 4.231606 10 H 4.450859 5.425215 4.627937 4.498647 4.772968 11 H 3.882186 4.655981 4.472551 3.841625 4.511907 12 C 2.534018 3.452217 2.736464 3.088441 3.712329 13 C 1.552495 2.159094 2.170582 2.534018 3.577636 14 H 2.850129 3.798152 2.619372 3.532023 3.897504 15 H 2.159094 2.414376 2.517966 3.452217 4.486224 16 H 2.170582 2.517966 3.060122 2.736464 3.925027 6 7 8 9 10 6 H 0.000000 7 H 2.415820 0.000000 8 H 3.043184 1.824829 0.000000 9 C 3.897504 4.772968 4.511907 0.000000 10 H 4.758599 5.227403 4.918608 1.073334 0.000000 11 H 3.721831 4.918609 5.011894 1.074958 1.824829 12 C 3.532023 4.498647 3.841625 1.315827 2.091165 13 C 2.850129 4.450859 3.882186 2.506746 3.486709 14 H 4.210597 4.758599 3.721831 2.072938 2.415820 15 H 3.798152 5.425215 4.655981 3.198814 4.101540 16 H 2.619372 4.627937 4.472551 2.637535 3.708397 11 12 13 14 15 11 H 0.000000 12 C 2.093026 0.000000 13 C 2.768076 1.507891 0.000000 14 H 3.043184 1.077360 2.195521 0.000000 15 H 3.514277 2.130697 1.086758 2.529932 0.000000 16 H 2.451240 2.138933 1.084887 3.073707 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5323977 2.2749559 1.8234433 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2362906753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_irc.chk" B after Tr= -0.000001 -0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578582 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.47D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016931 -0.000000137 -0.000031468 2 1 0.000015146 0.000029844 -0.000000451 3 1 -0.000009140 -0.000001684 -0.000039829 4 6 -0.000153906 0.000370561 0.000099067 5 6 -0.000028601 -0.000378101 0.000027628 6 1 0.000028417 0.000063964 0.000328521 7 1 -0.000012449 -0.000007848 0.000029073 8 1 -0.000039809 -0.000076238 -0.000339935 9 6 0.000027343 -0.000378192 -0.000027639 10 1 0.000012423 -0.000007889 -0.000029073 11 1 0.000039555 -0.000076380 0.000339933 12 6 0.000155138 0.000370048 -0.000099057 13 6 0.000016931 -0.000000194 0.000031468 14 1 -0.000028204 0.000064067 -0.000328518 15 1 -0.000015046 0.000029894 0.000000452 16 1 0.000009134 -0.000001716 0.000039829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378192 RMS 0.000152242 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 = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.523801818 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 13.50978 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001435 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00122 0.31432 3 -0.00464 0.62852 4 -0.00963 0.94272 5 -0.01549 1.25690 6 -0.02164 1.57106 7 -0.02765 1.88520 8 -0.03323 2.19928 9 -0.03820 2.51327 10 -0.04254 2.82714 11 -0.04628 3.14100 12 -0.04954 3.45498 13 -0.05239 3.76911 14 -0.05490 4.08330 15 -0.05712 4.39754 16 -0.05907 4.71179 17 -0.06079 5.02605 18 -0.06230 5.34031 19 -0.06363 5.65457 20 -0.06480 5.96883 21 -0.06583 6.28309 22 -0.06674 6.59735 23 -0.06753 6.91163 24 -0.06823 7.22591 25 -0.06883 7.54021 26 -0.06936 7.85449 27 -0.06980 8.16877 28 -0.07018 8.48303 29 -0.07050 8.79726 30 -0.07077 9.11142 31 -0.07098 9.42551 32 -0.07117 9.73951 33 -0.07132 10.05347 34 -0.07145 10.36746 35 -0.07156 10.68154 36 -0.07167 10.99570 37 -0.07176 11.30992 38 -0.07185 11.62417 39 -0.07193 11.93844 40 -0.07201 12.25271 41 -0.07208 12.56698 42 -0.07215 12.88125 43 -0.07221 13.19551 44 -0.07226 13.50978 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732409 -1.088546 0.262263 2 1 0 -1.209783 -2.015920 -0.042917 3 1 0 -0.727686 -1.065019 1.346884 4 6 0 -1.518871 0.079097 -0.277943 5 6 0 -2.064685 1.026122 0.454608 6 1 0 -1.614859 0.111668 -1.350524 7 1 0 -2.610607 1.838565 0.014210 8 1 0 -1.985545 1.031183 1.526637 9 6 0 2.068089 1.019257 -0.454579 10 1 0 2.616712 1.829866 -0.014159 11 1 0 1.988966 1.024612 -1.526608 12 6 0 1.519126 0.074033 0.277945 13 6 0 0.728781 -1.090971 -0.262293 14 1 0 1.615221 0.106255 1.350527 15 1 0 1.203066 -2.019937 0.042860 16 1 0 0.724138 -1.067397 -1.346914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507891 2.130697 2.138933 0.000000 5 C 2.506746 3.198814 2.637535 1.315827 0.000000 6 H 2.195521 2.529932 3.073707 1.077360 2.072938 7 H 3.486709 4.101540 3.708397 2.091165 1.073334 8 H 2.768076 3.514277 2.451240 2.093026 1.074958 9 C 3.577636 4.486224 3.925027 3.712329 4.231606 10 H 4.450859 5.425215 4.627937 4.498647 4.772968 11 H 3.882186 4.655981 4.472551 3.841625 4.511907 12 C 2.534018 3.452217 2.736464 3.088441 3.712329 13 C 1.552495 2.159094 2.170582 2.534018 3.577636 14 H 2.850129 3.798152 2.619372 3.532023 3.897504 15 H 2.159094 2.414376 2.517966 3.452217 4.486224 16 H 2.170582 2.517966 3.060122 2.736464 3.925027 6 7 8 9 10 6 H 0.000000 7 H 2.415820 0.000000 8 H 3.043184 1.824829 0.000000 9 C 3.897504 4.772968 4.511907 0.000000 10 H 4.758599 5.227403 4.918608 1.073334 0.000000 11 H 3.721831 4.918609 5.011894 1.074958 1.824829 12 C 3.532023 4.498647 3.841625 1.315827 2.091165 13 C 2.850129 4.450859 3.882186 2.506746 3.486709 14 H 4.210597 4.758599 3.721831 2.072938 2.415820 15 H 3.798152 5.425215 4.655981 3.198814 4.101540 16 H 2.619372 4.627937 4.472551 2.637535 3.708397 11 12 13 14 15 11 H 0.000000 12 C 2.093026 0.000000 13 C 2.768076 1.507891 0.000000 14 H 3.043184 1.077360 2.195521 0.000000 15 H 3.514277 2.130697 1.086758 2.529932 0.000000 16 H 2.451240 2.138933 1.084887 3.073707 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5323977 2.2749559 1.8234433 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19376 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59480 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62491 1.62996 1.66647 Alpha virt. eigenvalues -- 1.71651 1.77847 1.97616 2.18221 2.27663 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459647 0.387635 0.391173 0.268847 -0.078620 -0.041344 2 H 0.387635 0.504489 -0.023300 -0.048454 0.000915 -0.000442 3 H 0.391173 -0.023300 0.500304 -0.049949 0.001886 0.002264 4 C 0.268847 -0.048454 -0.049949 5.267899 0.548310 0.398272 5 C -0.078620 0.000915 0.001886 0.548310 5.185860 -0.040427 6 H -0.041344 -0.000442 0.002264 0.398272 -0.040427 0.462425 7 H 0.002621 -0.000063 0.000054 -0.051179 0.396277 -0.002170 8 H -0.002003 0.000067 0.002350 -0.054758 0.399826 0.002328 9 C 0.000742 -0.000048 0.000118 0.000819 -0.000011 0.000025 10 H -0.000071 0.000001 0.000000 0.000007 0.000009 0.000000 11 H -0.000006 0.000000 0.000006 0.000060 0.000002 0.000032 12 C -0.091710 0.003914 -0.001502 0.001073 0.000819 0.000144 13 C 0.246642 -0.044728 -0.041276 -0.091710 0.000742 -0.000211 14 H -0.000211 -0.000032 0.001932 0.000144 0.000025 0.000013 15 H -0.044728 -0.001539 -0.000988 0.003914 -0.000048 -0.000032 16 H -0.041276 -0.000988 0.002894 -0.001502 0.000118 0.001932 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.000742 -0.000071 -0.000006 -0.091710 2 H -0.000063 0.000067 -0.000048 0.000001 0.000000 0.003914 3 H 0.000054 0.002350 0.000118 0.000000 0.000006 -0.001502 4 C -0.051179 -0.054758 0.000819 0.000007 0.000060 0.001073 5 C 0.396277 0.399826 -0.000011 0.000009 0.000002 0.000819 6 H -0.002170 0.002328 0.000025 0.000000 0.000032 0.000144 7 H 0.467700 -0.021811 0.000009 0.000000 0.000000 0.000007 8 H -0.021811 0.471515 0.000002 0.000000 0.000000 0.000060 9 C 0.000009 0.000002 5.185860 0.396277 0.399826 0.548310 10 H 0.000000 0.000000 0.396277 0.467700 -0.021811 -0.051179 11 H 0.000000 0.000000 0.399826 -0.021811 0.471515 -0.054758 12 C 0.000007 0.000060 0.548310 -0.051179 -0.054758 5.267899 13 C -0.000071 -0.000006 -0.078620 0.002621 -0.002003 0.268847 14 H 0.000000 0.000032 -0.040427 -0.002170 0.002328 0.398272 15 H 0.000001 0.000000 0.000915 -0.000063 0.000067 -0.048454 16 H 0.000000 0.000006 0.001886 0.000054 0.002350 -0.049949 13 14 15 16 1 C 0.246642 -0.000211 -0.044728 -0.041276 2 H -0.044728 -0.000032 -0.001539 -0.000988 3 H -0.041276 0.001932 -0.000988 0.002894 4 C -0.091710 0.000144 0.003914 -0.001502 5 C 0.000742 0.000025 -0.000048 0.000118 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.000071 0.000000 0.000001 0.000000 8 H -0.000006 0.000032 0.000000 0.000006 9 C -0.078620 -0.040427 0.000915 0.001886 10 H 0.002621 -0.002170 -0.000063 0.000054 11 H -0.002003 0.002328 0.000067 0.002350 12 C 0.268847 0.398272 -0.048454 -0.049949 13 C 5.459647 -0.041344 0.387635 0.391173 14 H -0.041344 0.462425 -0.000442 0.002264 15 H 0.387635 -0.000442 0.504489 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500304 Mulliken charges: 1 1 C -0.457339 2 H 0.222573 3 H 0.214035 4 C -0.191793 5 C -0.415683 6 H 0.217191 7 H 0.208624 8 H 0.202394 9 C -0.415683 10 H 0.208624 11 H 0.202394 12 C -0.191793 13 C -0.457339 14 H 0.217191 15 H 0.222573 16 H 0.214035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025397 5 C -0.004666 9 C -0.004666 12 C 0.025397 13 C -0.020731 APT charges: 1 1 C -0.914511 2 H 0.501433 3 H 0.382128 4 C -0.480157 5 C -0.903138 6 H 0.423375 7 H 0.595985 8 H 0.394886 9 C -0.903138 10 H 0.595985 11 H 0.394886 12 C -0.480157 13 C -0.914511 14 H 0.423375 15 H 0.501433 16 H 0.382128 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030951 4 C -0.056782 5 C 0.087733 9 C 0.087733 12 C -0.056782 13 C -0.030951 Electronic spatial extent (au): = 723.6819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9480 YY= -38.1939 ZZ= -36.3210 XY= 0.0062 XZ= 0.5888 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1271 YY= 0.6271 ZZ= 2.5000 XY= 0.0062 XZ= 0.5888 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0383 YYY= -0.6039 ZZZ= 0.0000 XYY= -0.0265 XXY= 7.6806 XXZ= -0.0030 XZZ= 0.0019 YZZ= 1.1670 YYZ= 0.0031 XYZ= -0.9344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1613 YYYY= -258.8070 ZZZZ= -99.8077 XXXY= 0.4735 XXXZ= 37.9800 YYYX= 0.2267 YYYZ= -0.0585 ZZZX= 28.6459 ZZZY= -0.0489 XXYY= -131.7661 XXZZ= -117.7484 YYZZ= -63.0238 XXYZ= -0.0251 YYXZ= 11.5200 ZZXY= 0.0910 N-N= 2.192362906753D+02 E-N=-9.767338933844D+02 KE= 2.312753330128D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.611 0.027 52.558 -4.471 0.007 52.011 This type of calculation cannot be archived. THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 3 minutes 43.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 14:04:47 2013.