Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4828. 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 29-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transitio n_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backu p_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g scrf=check geom=connect ivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=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=1,16=1,25=1,30=1,70=2,71=2,116=1,140=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=4,14=-1,18=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=1,16=1,25=1,30=1,70=5,71=2,116=1,140=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=4,14=-1,18=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; --------- jhIRCcalc --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4125 -0.00028 -0.27773 H -1.80421 -0.0002 -1.27973 C -0.97678 -1.20641 0.25658 H -1.3001 -2.12602 -0.19899 H -0.82266 -1.2784 1.31727 C -0.97727 1.20582 0.25701 H -1.30114 2.12557 -0.19787 H -0.82299 1.27698 1.31773 C 1.41248 0.00052 0.27769 H 1.80427 0.00086 1.27966 C 0.97747 -1.20592 -0.25654 H 1.30153 -2.12529 0.19898 H 0.82339 -1.27821 -1.31721 C 0.97653 1.20641 -0.25698 H 1.30009 2.12633 0.19776 H 0.82219 1.27755 -1.3177 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 -1.412496 -0.000283 -0.277727 2 1 0 -1.804205 -0.000203 -1.279730 3 6 0 -0.976777 -1.206411 0.256577 4 1 0 -1.300098 -2.126020 -0.198991 5 1 0 -0.822661 -1.278396 1.317266 6 6 0 -0.977272 1.205821 0.257007 7 1 0 -1.301143 2.125573 -0.197872 8 1 0 -0.822988 1.276981 1.317725 9 6 0 1.412482 0.000519 0.277687 10 1 0 1.804273 0.000860 1.279660 11 6 0 0.977469 -1.205917 -0.256543 12 1 0 1.301532 -2.125288 0.198982 13 1 0 0.823393 -1.278208 -1.317209 14 6 0 0.976530 1.206407 -0.256983 15 1 0 1.300094 2.126330 0.197761 16 1 0 0.822192 1.277552 -1.317699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389271 2.121276 0.000000 4 H 2.130162 2.437462 1.075992 0.000000 5 H 2.127318 3.056403 1.074242 1.801513 0.000000 6 C 1.389261 2.121290 2.412232 3.378360 2.705437 7 H 2.130267 2.437706 3.378439 4.251593 3.756540 8 H 2.127061 3.056266 2.704981 3.756125 2.555377 9 C 2.879060 3.573881 2.676880 3.479581 2.777087 10 H 3.573942 4.423980 3.199757 4.043161 2.922104 11 C 2.676926 3.199746 2.020488 2.457074 2.392195 12 H 3.479776 4.043288 2.457304 2.631893 2.545580 13 H 2.777195 2.922152 2.392189 2.545272 3.106437 14 C 2.676560 3.199126 3.146561 4.036269 3.448129 15 H 3.479470 4.042499 4.036677 5.000089 4.165517 16 H 2.776371 2.920969 3.447420 4.164124 4.022618 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074240 1.801603 0.000000 9 C 2.676585 3.479335 2.776394 0.000000 10 H 3.199179 4.042415 2.921033 1.075849 0.000000 11 C 3.146622 4.036625 3.447426 1.389290 2.121282 12 H 4.036410 5.000123 4.164205 2.130155 2.437442 13 H 3.448326 4.165608 4.022740 2.127408 3.056448 14 C 2.020279 2.456859 2.392269 1.389277 2.121267 15 H 2.457080 2.631152 2.546211 2.130279 2.437688 16 H 2.392262 2.545920 3.106780 2.127090 3.056256 11 12 13 14 15 11 C 0.000000 12 H 1.075994 0.000000 13 H 1.074234 1.801388 0.000000 14 C 2.412325 3.378420 2.705706 0.000000 15 H 3.378513 4.251618 3.756761 1.075985 0.000000 16 H 2.705140 3.756250 2.555760 1.074244 1.801509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5908792 4.0338247 2.4717819 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 231.7627555050 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) = -231.619322421 A.U. after 11 cycles NFock= 11 Conv=0.34D-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= 6.97D-02 1.25D-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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.90D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 303 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 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57220 -0.52888 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28004 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33094 0.34109 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41866 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57353 0.88003 0.88844 0.89366 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98263 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12128 1.14696 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29574 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45976 1.48866 1.61261 1.62741 1.67685 Alpha virt. eigenvalues -- 1.77716 1.95845 2.00061 2.28237 2.30821 Alpha virt. eigenvalues -- 2.75433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303810 0.407685 0.438517 -0.044485 -0.049728 0.438374 2 H 0.407685 0.468725 -0.042368 -0.002378 0.002274 -0.042371 3 C 0.438517 -0.042368 5.373123 0.387646 0.397087 -0.112892 4 H -0.044485 -0.002378 0.387646 0.471760 -0.024074 0.003387 5 H -0.049728 0.002274 0.397087 -0.024074 0.474383 0.000554 6 C 0.438374 -0.042371 -0.112892 0.003387 0.000554 5.373247 7 H -0.044459 -0.002375 0.003385 -0.000062 -0.000042 0.387648 8 H -0.049772 0.002275 0.000555 -0.000042 0.001857 0.397090 9 C -0.052651 0.000010 -0.055793 0.001083 -0.006387 -0.055838 10 H 0.000010 0.000004 0.000218 -0.000016 0.000397 0.000215 11 C -0.055790 0.000218 0.093251 -0.010551 -0.021004 -0.018450 12 H 0.001083 -0.000016 -0.010538 -0.000292 -0.000564 0.000187 13 H -0.006385 0.000397 -0.021005 -0.000564 0.000959 0.000460 14 C -0.055847 0.000214 -0.018452 0.000187 0.000460 0.093366 15 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010557 16 H -0.006393 0.000399 0.000461 -0.000011 -0.000005 -0.021010 7 8 9 10 11 12 1 C -0.044459 -0.049772 -0.052651 0.000010 -0.055790 0.001083 2 H -0.002375 0.002275 0.000010 0.000004 0.000218 -0.000016 3 C 0.003385 0.000555 -0.055793 0.000218 0.093251 -0.010538 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010551 -0.000292 5 H -0.000042 0.001857 -0.006387 0.000397 -0.021004 -0.000564 6 C 0.387648 0.397090 -0.055838 0.000215 -0.018450 0.000187 7 H 0.471691 -0.024055 0.001083 -0.000016 0.000187 0.000000 8 H -0.024055 0.474408 -0.006393 0.000399 0.000461 -0.000011 9 C 0.001083 -0.006393 5.303747 0.407683 0.438534 -0.044486 10 H -0.000016 0.000399 0.407683 0.468738 -0.042372 -0.002379 11 C 0.000187 0.000461 0.438534 -0.042372 5.373111 0.387641 12 H 0.000000 -0.000011 -0.044486 -0.002379 0.387641 0.471789 13 H -0.000011 -0.000005 -0.049710 0.002273 0.397080 -0.024091 14 C -0.010568 -0.021008 0.438376 -0.042380 -0.112862 0.003386 15 H -0.000293 -0.000562 -0.044456 -0.002376 0.003384 -0.000062 16 H -0.000562 0.000960 -0.049768 0.002276 0.000554 -0.000042 13 14 15 16 1 C -0.006385 -0.055847 0.001083 -0.006393 2 H 0.000397 0.000214 -0.000016 0.000399 3 C -0.021005 -0.018452 0.000187 0.000461 4 H -0.000564 0.000187 0.000000 -0.000011 5 H 0.000959 0.000460 -0.000011 -0.000005 6 C 0.000460 0.093366 -0.010557 -0.021010 7 H -0.000011 -0.010568 -0.000293 -0.000562 8 H -0.000005 -0.021008 -0.000562 0.000960 9 C -0.049710 0.438376 -0.044456 -0.049768 10 H 0.002273 -0.042380 -0.002376 0.002276 11 C 0.397080 -0.112862 0.003384 0.000554 12 H -0.024091 0.003386 -0.000062 -0.000042 13 H 0.474395 0.000553 -0.000042 0.001856 14 C 0.000553 5.373267 0.387646 0.397085 15 H -0.000042 0.387646 0.471709 -0.024069 16 H 0.001856 0.397085 -0.024069 0.474436 Mulliken charges: 1 1 C -0.225052 2 H 0.207324 3 C -0.433382 4 H 0.218412 5 H 0.223842 6 C -0.433410 7 H 0.218449 8 H 0.223842 9 C -0.225035 10 H 0.207326 11 C -0.433393 12 H 0.218395 13 H 0.223839 14 C -0.433423 15 H 0.218434 16 H 0.223832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017728 3 C 0.008871 6 C 0.008882 9 C -0.017709 11 C 0.008840 14 C 0.008843 APT charges: 1 1 C -0.373691 2 H 0.467448 3 C -0.980289 4 H 0.531866 5 H 0.401508 6 C -0.980133 7 H 0.531969 8 H 0.401295 9 C -0.373713 10 H 0.467450 11 C -0.980370 12 H 0.531910 13 H 0.401589 14 C -0.980193 15 H 0.532026 16 H 0.401326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093758 3 C -0.046914 6 C -0.046869 9 C 0.093737 11 C -0.046872 14 C -0.046840 Electronic spatial extent (au): = 569.8659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6418 ZZ= -36.8766 XY= -0.0026 XZ= 2.0251 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4110 YY= 3.3229 ZZ= 2.0881 XY= -0.0026 XZ= 2.0251 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0026 YYY= 0.0040 ZZZ= 0.0003 XYY= 0.0013 XXY= 0.0024 XXZ= 0.0003 XZZ= -0.0006 YZZ= -0.0034 YYZ= -0.0020 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6334 YYYY= -308.1918 ZZZZ= -86.5008 XXXY= -0.0176 XXXZ= 13.2343 YYYX= -0.0051 YYYZ= 0.0042 ZZZX= 2.6548 ZZZY= 0.0015 XXYY= -111.4755 XXZZ= -73.4619 YYZZ= -68.8275 XXYZ= 0.0017 YYXZ= 4.0257 ZZXY= -0.0009 N-N= 2.317627555050D+02 E-N=-1.001866368902D+03 KE= 2.312268297421D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.870 -0.002 69.187 7.400 0.003 45.878 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 0.000007912 -0.000041272 -0.000012968 2 1 -0.000002544 -0.000000150 -0.000000019 3 6 -0.000018216 0.000000689 -0.000007271 4 1 -0.000005735 -0.000001416 0.000008383 5 1 -0.000005221 0.000000319 -0.000002566 6 6 0.000030723 -0.000000098 0.000007743 7 1 -0.000013733 -0.000004162 0.000008581 8 1 0.000001036 0.000041769 -0.000000162 9 6 -0.000008728 -0.000035943 0.000002008 10 1 0.000004075 -0.000004578 -0.000000503 11 6 0.000036343 0.000016871 0.000009522 12 1 -0.000009372 -0.000000258 0.000011455 13 1 -0.000000106 0.000023263 -0.000006061 14 6 -0.000009966 -0.000020998 -0.000030932 15 1 -0.000000104 -0.000003897 0.000012063 16 1 -0.000006365 0.000029862 0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041769 RMS 0.000015803 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 -1.412489 -0.007236 -0.277731 2 1 0 -1.804198 -0.003096 -1.279734 3 6 0 -0.999552 -1.202941 0.259792 4 1 0 -1.299998 -2.127142 -0.201165 5 1 0 -0.812113 -1.276005 1.314459 6 6 0 -0.954492 1.209305 0.253780 7 1 0 -1.301259 2.124448 -0.195693 8 1 0 -0.833500 1.279361 1.320522 9 6 0 1.412488 -0.006436 0.277688 10 1 0 1.804277 -0.002033 1.279661 11 6 0 1.000253 -1.202436 -0.259761 12 1 0 1.301458 -2.126414 0.201150 13 1 0 0.812850 -1.275827 -1.314404 14 6 0 0.953756 1.209876 -0.253758 15 1 0 1.300210 2.125201 0.195580 16 1 0 0.832709 1.279933 -1.320499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.374466 2.111214 0.000000 4 H 2.124269 2.434975 1.075591 0.000000 5 H 2.122568 3.055221 1.073683 1.805431 0.000000 6 C 1.404363 2.131568 2.412674 3.385000 2.705934 7 H 2.136160 2.440192 3.371944 4.251594 3.752720 8 H 2.131894 3.057497 2.704541 3.759975 2.555463 9 C 2.879060 3.573884 2.692560 3.476244 2.763250 10 H 3.573945 4.423980 3.216173 4.042951 2.910276 11 C 2.692610 3.216163 2.066193 2.479852 2.401718 12 H 3.476456 4.043093 2.480098 2.632381 2.535712 13 H 2.763358 2.910324 2.401708 2.535382 3.090538 14 C 2.661024 3.182804 3.146558 4.027141 3.428878 15 H 3.482822 4.042716 4.045931 5.000091 4.157163 16 H 2.790176 2.932764 3.466866 4.172470 4.022594 6 7 8 9 10 6 C 0.000000 7 H 1.076922 0.000000 8 H 1.075865 1.797743 0.000000 9 C 2.661051 3.482697 2.790203 0.000000 10 H 3.182857 4.042641 2.932833 1.075857 0.000000 11 C 3.146625 4.045889 3.466880 1.374484 2.111218 12 H 4.027294 5.000145 4.172570 2.124263 2.434955 13 H 3.429078 4.157264 4.022721 2.122659 3.055267 14 C 1.974590 2.434113 2.382744 1.404380 2.131545 15 H 2.434325 2.630730 2.556102 2.136170 2.440172 16 H 2.382736 2.555819 3.122698 2.131922 3.057486 11 12 13 14 15 11 C 0.000000 12 H 1.075592 0.000000 13 H 1.073675 1.805309 0.000000 14 C 2.412768 3.385066 2.706205 0.000000 15 H 3.372014 4.251619 3.752941 1.076919 0.000000 16 H 2.704699 3.760099 2.555845 1.075871 1.797646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5907952 4.0329862 2.4714499 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 231.7616662082 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000009 -0.000032 -0.000003 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) = -231.620553265 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= 6.89D-02 1.22D-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= 3.83D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.29D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.000050733 -0.003595324 -0.000366282 2 1 -0.000052253 -0.000133697 0.000014691 3 6 -0.012570369 0.001223782 0.002184525 4 1 -0.000064865 0.000088738 -0.000002334 5 1 0.000487521 0.000160580 -0.000500140 6 6 0.012710325 0.002343180 -0.001540175 7 1 -0.000010178 -0.000198038 0.000175002 8 1 -0.000397151 0.000108921 -0.000252676 9 6 0.000051464 -0.003591349 0.000355318 10 1 0.000053905 -0.000138120 -0.000015266 11 6 0.012588633 0.001245875 -0.002182699 12 1 0.000050513 0.000089557 0.000022080 13 1 -0.000493068 0.000183041 0.000491712 14 6 -0.012691400 0.002313713 0.001517362 15 1 -0.000003992 -0.000197897 -0.000154319 16 1 0.000391648 0.000097038 0.000253200 ------------------------------------------------------------------- Cartesian Forces: Max 0.012710325 RMS 0.003805143 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 = 0.000006119 at pt 1 Maximum DWI gradient std dev = 0.024285495 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 0.31439 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412447 -0.013784 -0.278161 2 1 0 -1.805841 -0.005761 -1.279446 3 6 0 -1.022345 -1.200294 0.263150 4 1 0 -1.302501 -2.128072 -0.202171 5 1 0 -0.800799 -1.273317 1.310308 6 6 0 -0.931566 1.213196 0.250405 7 1 0 -1.301898 2.123012 -0.193158 8 1 0 -0.841430 1.281723 1.321479 9 6 0 1.412458 -0.012980 0.278126 10 1 0 1.805907 -0.004714 1.279388 11 6 0 1.023050 -1.199747 -0.263124 12 1 0 1.303785 -2.127327 0.202251 13 1 0 0.801518 -1.272976 -1.310270 14 6 0 0.930845 1.213731 -0.250403 15 1 0 1.300680 2.123742 0.193167 16 1 0 0.840635 1.282234 -1.321472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075823 0.000000 3 C 1.361250 2.102470 0.000000 4 H 2.118507 2.432710 1.075073 0.000000 5 H 2.117491 3.053462 1.072825 1.808287 0.000000 6 C 1.419897 2.142582 2.415230 3.392121 2.706149 7 H 2.141342 2.442470 3.366115 4.251094 3.747874 8 H 2.136175 3.058188 2.704293 3.763083 2.555387 9 C 2.879157 3.575406 2.708912 3.474953 2.748155 10 H 3.575450 4.426326 3.234372 4.045475 2.899177 11 C 2.708944 3.234368 2.112014 2.504733 2.409880 12 H 3.475021 4.045521 2.504791 2.637476 2.527131 13 H 2.748173 2.899156 2.409857 2.527047 3.071619 14 C 2.645483 3.167893 3.147413 4.019678 3.408785 15 H 3.486004 4.043989 4.055929 5.001076 4.147798 16 H 2.800810 2.943558 3.484920 4.180437 4.018882 6 7 8 9 10 6 C 0.000000 7 H 1.077803 0.000000 8 H 1.077043 1.792742 0.000000 9 C 2.645511 3.486015 2.800866 0.000000 10 H 3.167944 4.044015 2.943651 1.075824 0.000000 11 C 3.147464 4.055984 3.484959 1.361251 2.102454 12 H 4.019727 5.001131 4.180459 2.118497 2.432661 13 H 3.408862 4.147895 4.018938 2.117507 3.053460 14 C 1.928571 2.411475 2.369893 1.419899 2.142569 15 H 2.411492 2.631094 2.563341 2.141330 2.442428 16 H 2.369865 2.563288 3.132815 2.136182 3.058179 11 12 13 14 15 11 C 0.000000 12 H 1.075077 0.000000 13 H 1.072825 1.808288 0.000000 14 C 2.415272 3.392145 2.706244 0.000000 15 H 3.366134 4.251080 3.747957 1.077800 0.000000 16 H 2.704368 3.763156 2.555534 1.077042 1.792738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884443 4.0306565 2.4696158 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 231.7457908229 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= -0.000008 0.000002 0.000004 Rot= 1.000000 -0.000001 -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=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) = -231.623978899 A.U. after 10 cycles NFock= 10 Conv=0.69D-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= 6.68D-02 1.15D-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= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-12 3.63D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000008583 -0.005635112 -0.000690273 2 1 -0.000163654 -0.000214216 0.000035849 3 6 -0.022712379 0.001854812 0.003946268 4 1 -0.000353006 0.000018254 0.000004114 5 1 0.000830729 0.000254735 -0.000674871 6 6 0.022907569 0.003835520 -0.003364948 7 1 0.000087464 -0.000255597 0.000245611 8 1 -0.000530126 0.000138530 -0.000224141 9 6 0.000014203 -0.005633003 0.000695896 10 1 0.000162984 -0.000214006 -0.000034918 11 6 0.022709684 0.001871768 -0.003947538 12 1 0.000350700 0.000020215 -0.000005431 13 1 -0.000830665 0.000255951 0.000674872 14 6 -0.022908923 0.003816941 0.003360602 15 1 -0.000087273 -0.000253336 -0.000244695 16 1 0.000531274 0.000138543 0.000223605 ------------------------------------------------------------------- Cartesian Forces: Max 0.022908923 RMS 0.006830362 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 = 0.000017091 at pt 18 Maximum DWI gradient std dev = 0.017209238 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.62867 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412381 -0.019365 -0.278844 2 1 0 -1.808326 -0.007926 -1.279038 3 6 0 -1.045295 -1.198380 0.266843 4 1 0 -1.308364 -2.128911 -0.202062 5 1 0 -0.790532 -1.270725 1.305723 6 6 0 -0.908483 1.216882 0.246737 7 1 0 -1.300756 2.121463 -0.190863 8 1 0 -0.846701 1.283423 1.321174 9 6 0 1.412397 -0.018559 0.278814 10 1 0 1.808385 -0.006875 1.278988 11 6 0 1.045997 -1.197815 -0.266818 12 1 0 1.309633 -2.128161 0.202136 13 1 0 0.791251 -1.270374 -1.305687 14 6 0 0.907762 1.217402 -0.246738 15 1 0 1.299535 2.122196 0.190870 16 1 0 0.845916 1.283933 -1.321172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075774 0.000000 3 C 1.350038 2.095028 0.000000 4 H 2.113504 2.430724 1.074693 0.000000 5 H 2.112688 3.051484 1.072106 1.810539 0.000000 6 C 1.434731 2.153568 2.419217 3.399361 2.706206 7 H 2.145541 2.444596 3.360969 4.250396 3.742598 8 H 2.139465 3.058334 2.703775 3.765289 2.554812 9 C 2.879298 3.577718 2.726238 3.476689 2.734110 10 H 3.577755 4.429908 3.253861 4.051008 2.890051 11 C 2.726263 3.253856 2.158308 2.532617 2.418891 12 H 3.476741 4.051042 2.532660 2.649016 2.522656 13 H 2.734122 2.890032 2.418870 2.522589 3.053112 14 C 2.629389 3.153443 3.148682 4.013853 3.388969 15 H 3.487321 4.044360 4.065738 5.002744 4.138017 16 H 2.808014 2.952232 3.501479 4.188178 4.013081 6 7 8 9 10 6 C 0.000000 7 H 1.078721 0.000000 8 H 1.078268 1.787382 0.000000 9 C 2.629416 3.487333 2.808059 0.000000 10 H 3.153489 4.044383 2.952308 1.075775 0.000000 11 C 3.148728 4.065787 3.501508 1.350039 2.095015 12 H 4.013894 5.002788 4.188189 2.113495 2.430683 13 H 3.389035 4.138102 4.013124 2.112701 3.051481 14 C 1.882090 2.387049 2.353900 1.434734 2.153558 15 H 2.387061 2.628162 2.566604 2.145532 2.444559 16 H 2.353880 2.566565 3.137985 2.139473 3.058327 11 12 13 14 15 11 C 0.000000 12 H 1.074694 0.000000 13 H 1.072105 1.810538 0.000000 14 C 2.419252 3.399380 2.706285 0.000000 15 H 3.360987 4.250385 3.742669 1.078722 0.000000 16 H 2.703843 3.765354 2.554940 1.078268 1.787380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5850706 4.0265951 2.4667136 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 231.7229403189 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 -0.000010 0.000000 Rot= 1.000000 0.000000 -0.000069 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) = -231.628974926 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= 6.41D-02 1.06D-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= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 5.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.34D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000097504 -0.006011673 -0.001166328 2 1 -0.000315129 -0.000203497 0.000059611 3 6 -0.029258533 0.001565410 0.005336461 4 1 -0.000882382 -0.000032982 0.000124554 5 1 0.000920796 0.000290886 -0.000777508 6 6 0.029372642 0.004509149 -0.004780891 7 1 0.000287155 -0.000273190 0.000258708 8 1 -0.000354675 0.000153379 -0.000301972 9 6 -0.000093288 -0.006010675 0.001171192 10 1 0.000314527 -0.000203141 -0.000058925 11 6 0.029255680 0.001586792 -0.005337804 12 1 0.000881700 -0.000032459 -0.000125239 13 1 -0.000920966 0.000291581 0.000777290 14 6 -0.029372914 0.004490516 0.004778020 15 1 -0.000287558 -0.000273149 -0.000258935 16 1 0.000355442 0.000153054 0.000301765 ------------------------------------------------------------------- Cartesian Forces: Max 0.029372914 RMS 0.008739873 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 = 0.000017511 at pt 28 Maximum DWI gradient std dev = 0.010875741 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.94295 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412229 -0.023839 -0.279784 2 1 0 -1.811787 -0.009321 -1.278448 3 6 0 -1.068431 -1.197232 0.270890 4 1 0 -1.318774 -2.129728 -0.200461 5 1 0 -0.782065 -1.268433 1.300991 6 6 0 -0.885416 1.220217 0.242751 7 1 0 -1.297502 2.119904 -0.188993 8 1 0 -0.848725 1.284767 1.319623 9 6 0 1.412248 -0.023032 0.279757 10 1 0 1.811841 -0.008266 1.278404 11 6 0 1.069130 -1.196650 -0.270866 12 1 0 1.320040 -2.128973 0.200530 13 1 0 0.782783 -1.268077 -1.300956 14 6 0 0.884695 1.220722 -0.242754 15 1 0 1.296279 2.120636 0.188998 16 1 0 0.847947 1.285275 -1.319624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.341004 2.089057 0.000000 4 H 2.109454 2.429248 1.074427 0.000000 5 H 2.108310 3.049459 1.071533 1.812249 0.000000 6 C 1.448533 2.164249 2.424529 3.406811 2.706276 7 H 2.148729 2.446426 3.356688 4.249700 3.737185 8 H 2.141982 3.058124 2.703411 3.767012 2.554138 9 C 2.879368 3.580865 2.744557 3.482421 2.721939 10 H 3.580896 4.434881 3.274857 4.060590 2.883899 11 C 2.744578 3.274852 2.205146 2.564698 2.429570 12 H 3.482468 4.060620 2.564738 2.669107 2.523963 13 H 2.721947 2.883880 2.429549 2.523900 3.036261 14 C 2.612693 3.139536 3.150402 4.010310 3.370034 15 H 3.486336 4.043536 4.075145 5.005574 4.128175 16 H 2.811306 2.958354 3.516401 4.196361 4.005744 6 7 8 9 10 6 C 0.000000 7 H 1.079655 0.000000 8 H 1.079429 1.781790 0.000000 9 C 2.612718 3.486352 2.811345 0.000000 10 H 3.139577 4.043560 2.958420 1.075727 0.000000 11 C 3.150444 4.075191 3.516427 1.341005 2.089046 12 H 4.010347 5.005617 4.196371 2.109446 2.429213 13 H 3.370093 4.128252 4.005779 2.108321 3.049456 14 C 1.835486 2.360805 2.334495 1.448536 2.164240 15 H 2.360813 2.621179 2.564767 2.148720 2.446392 16 H 2.334480 2.564738 3.137566 2.141990 3.058118 11 12 13 14 15 11 C 0.000000 12 H 1.074428 0.000000 13 H 1.071533 1.812249 0.000000 14 C 2.424561 3.406829 2.706345 0.000000 15 H 3.356704 4.249691 3.737248 1.079655 0.000000 16 H 2.703473 3.767071 2.554252 1.079429 1.781788 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5808469 4.0203913 2.4626822 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 231.6896082683 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 0.000000 -0.000097 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) = -231.634843041 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= 6.14D-02 9.61D-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= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.20D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.000273696 -0.005138166 -0.001593146 2 1 -0.000462857 -0.000112839 0.000087825 3 6 -0.032445257 0.000834967 0.006269744 4 1 -0.001564975 -0.000068098 0.000309411 5 1 0.000772463 0.000257148 -0.000796231 6 6 0.032021576 0.004358968 -0.005698391 7 1 0.000571563 -0.000262518 0.000216619 8 1 -0.000001604 0.000128064 -0.000401136 9 6 -0.000270808 -0.005137399 0.001597448 10 1 0.000462344 -0.000112417 -0.000087260 11 6 0.032443050 0.000857353 -0.006270963 12 1 0.001564664 -0.000067217 -0.000310058 13 1 -0.000772639 0.000257737 0.000796107 14 6 -0.032021793 0.004339506 0.005696040 15 1 -0.000571662 -0.000262655 -0.000216924 16 1 0.000002240 0.000127565 0.000400918 ------------------------------------------------------------------- Cartesian Forces: Max 0.032445257 RMS 0.009581091 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 = 0.007879322 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.25720 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411952 -0.027186 -0.280947 2 1 0 -1.816227 -0.009697 -1.277627 3 6 0 -1.091813 -1.196740 0.275274 4 1 0 -1.334667 -2.130474 -0.197175 5 1 0 -0.775988 -1.266719 1.296358 6 6 0 -0.862699 1.223063 0.238512 7 1 0 -1.291897 2.118459 -0.187645 8 1 0 -0.847444 1.285700 1.317045 9 6 0 1.411973 -0.026379 0.280922 10 1 0 1.816277 -0.008638 1.277587 11 6 0 1.092510 -1.196142 -0.275250 12 1 0 1.335931 -2.129710 0.197239 13 1 0 0.776704 -1.266360 -1.296323 14 6 0 0.861978 1.223555 -0.238516 15 1 0 1.290672 2.119190 0.187648 16 1 0 0.846670 1.286203 -1.317048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334064 2.084550 0.000000 4 H 2.106375 2.428369 1.074266 0.000000 5 H 2.104468 3.047557 1.071100 1.813515 0.000000 6 C 1.461040 2.174302 2.430903 3.414497 2.706580 7 H 2.151025 2.447862 3.353337 4.249159 3.732005 8 H 2.143809 3.057600 2.703241 3.768355 2.553503 9 C 2.879280 3.584778 2.763823 3.492825 2.712328 10 H 3.584807 4.441195 3.297454 4.074992 2.881485 11 C 2.763843 3.297449 2.252630 2.601973 2.442584 12 H 3.492869 4.075020 2.602011 2.699566 2.532393 13 H 2.712334 2.881466 2.442564 2.532333 3.022060 14 C 2.595556 3.126251 3.152635 4.009548 3.352646 15 H 3.482914 4.041289 4.084030 5.010004 4.118823 16 H 2.810671 2.961745 3.529619 4.205476 3.997539 6 7 8 9 10 6 C 0.000000 7 H 1.080534 0.000000 8 H 1.080458 1.776265 0.000000 9 C 2.595580 3.482929 2.810706 0.000000 10 H 3.126289 4.041311 2.961803 1.075694 0.000000 11 C 3.152673 4.084073 3.529641 1.334066 2.084540 12 H 4.009584 5.010045 4.205487 2.106368 2.428339 13 H 3.352698 4.118892 3.997569 2.104477 3.047555 14 C 1.789431 2.332941 2.312089 1.461043 2.174295 15 H 2.332946 2.609695 2.557691 2.151018 2.447832 16 H 2.312076 2.557669 3.131848 2.143816 3.057595 11 12 13 14 15 11 C 0.000000 12 H 1.074266 0.000000 13 H 1.071100 1.813515 0.000000 14 C 2.430932 3.414513 2.706641 0.000000 15 H 3.353352 4.249151 3.732060 1.080535 0.000000 16 H 2.703297 3.768408 2.553605 1.080459 1.776264 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762459 4.0113187 2.4574454 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 231.6435400446 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 -0.000125 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) = -231.640995544 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= 5.89D-02 8.65D-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= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-12 2.98D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000477510 -0.003719186 -0.001854032 2 1 -0.000580949 0.000024733 0.000120146 3 6 -0.033110366 0.000138396 0.006699013 4 1 -0.002275388 -0.000072698 0.000509734 5 1 0.000469660 0.000165358 -0.000741503 6 6 0.031415689 0.003606383 -0.006022143 7 1 0.000841525 -0.000224280 0.000148514 8 1 0.000371902 0.000078588 -0.000467391 9 6 -0.000475887 -0.003718655 0.001857838 10 1 0.000580470 0.000025199 -0.000119687 11 6 0.033108799 0.000160624 -0.006700060 12 1 0.002275221 -0.000071400 -0.000510326 13 1 -0.000469793 0.000165965 0.000741410 14 6 -0.031415533 0.003587665 0.006020118 15 1 -0.000841499 -0.000224606 -0.000148834 16 1 -0.000371358 0.000077916 0.000467201 ------------------------------------------------------------------- Cartesian Forces: Max 0.033110366 RMS 0.009579757 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= -0.0033077449 Current lowest Hessian eigenvalue = 0.0004433624 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011627 at pt 45 Maximum DWI gradient std dev = 0.006453328 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57143 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411544 -0.029492 -0.282271 2 1 0 -1.821631 -0.008857 -1.276502 3 6 0 -1.115591 -1.196710 0.279945 4 1 0 -1.356799 -2.130985 -0.192116 5 1 0 -0.772759 -1.265858 1.292016 6 6 0 -0.840815 1.225304 0.234168 7 1 0 -1.284130 2.117214 -0.186793 8 1 0 -0.843225 1.286150 1.313772 9 6 0 1.411565 -0.028685 0.282249 10 1 0 1.821676 -0.007794 1.276466 11 6 0 1.116288 -1.196096 -0.279922 12 1 0 1.358061 -2.130208 0.192175 13 1 0 0.773474 -1.265493 -1.291983 14 6 0 0.840094 1.225783 -0.234174 15 1 0 1.282905 2.117941 0.186793 16 1 0 0.842456 1.286646 -1.313777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328936 2.081349 0.000000 4 H 2.104138 2.428042 1.074194 0.000000 5 H 2.101196 3.045894 1.070796 1.814441 0.000000 6 C 1.472057 2.183409 2.437980 3.422372 2.707316 7 H 2.152602 2.448785 3.350872 4.248824 3.727406 8 H 2.145053 3.056769 2.703252 3.769385 2.553073 9 C 2.878998 3.589381 2.784027 3.508351 2.705827 10 H 3.589407 4.448745 3.321764 4.094799 2.883411 11 C 2.784045 3.321758 2.301029 2.645351 2.458527 12 H 3.508393 4.094824 2.645388 2.741924 2.548950 13 H 2.705831 2.883391 2.458506 2.548891 3.011293 14 C 2.578352 3.113769 3.155549 4.011981 3.337487 15 H 3.477290 4.037654 4.092478 5.016471 4.110641 16 H 2.806553 2.962613 3.541321 4.216047 3.989280 6 7 8 9 10 6 C 0.000000 7 H 1.081315 0.000000 8 H 1.081320 1.771091 0.000000 9 C 2.578374 3.477306 2.806583 0.000000 10 H 3.113804 4.037675 2.962665 1.075683 0.000000 11 C 3.155585 4.092518 3.541341 1.328938 2.081340 12 H 4.012016 5.016511 4.216058 2.104133 2.428017 13 H 3.337534 4.110704 3.989305 2.101205 3.045892 14 C 1.744935 2.304174 2.287650 1.472060 2.183403 15 H 2.304177 2.594077 2.546054 2.152596 2.448757 16 H 2.287640 2.546037 3.121785 2.145059 3.056764 11 12 13 14 15 11 C 0.000000 12 H 1.074195 0.000000 13 H 1.070796 1.814441 0.000000 14 C 2.438006 3.422387 2.707370 0.000000 15 H 3.350885 4.248817 3.727455 1.081315 0.000000 16 H 2.703304 3.769434 2.553164 1.081320 1.771089 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5719225 3.9981944 2.4508118 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 231.5799749616 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 0.000016 0.000000 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) = -231.647002782 A.U. after 11 cycles NFock= 11 Conv=0.18D-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= 5.69D-02 7.81D-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= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000614593 -0.002293709 -0.001910429 2 1 -0.000657220 0.000172916 0.000154430 3 6 -0.032124951 -0.000266650 0.006662460 4 1 -0.002898857 -0.000033848 0.000683167 5 1 0.000105316 0.000039788 -0.000640126 6 6 0.028280137 0.002535898 -0.005721290 7 1 0.001006385 -0.000174189 0.000086776 8 1 0.000643261 0.000016519 -0.000473205 9 6 -0.000613994 -0.002293355 0.001913780 10 1 0.000656744 0.000173402 -0.000154052 11 6 0.032123811 -0.000245393 -0.006663355 12 1 0.002898723 -0.000032173 -0.000683692 13 1 -0.000105372 0.000040469 0.000640048 14 6 -0.028279492 0.002519222 0.005719525 15 1 -0.001006300 -0.000174636 -0.000087081 16 1 -0.000642783 0.000015740 0.000473045 ------------------------------------------------------------------- Cartesian Forces: Max 0.032124951 RMS 0.008981593 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 = 0.000008711 at pt 33 Maximum DWI gradient std dev = 0.005515759 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.88564 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411064 -0.030897 -0.283684 2 1 0 -1.827978 -0.006673 -1.275001 3 6 0 -1.140024 -1.196914 0.284846 4 1 0 -1.385762 -2.130972 -0.185300 5 1 0 -0.772742 -1.266088 1.288101 6 6 0 -0.820413 1.226844 0.229957 7 1 0 -1.274836 2.116177 -0.186277 8 1 0 -0.836829 1.286011 1.310218 9 6 0 1.411086 -0.030090 0.283665 10 1 0 1.828020 -0.005606 1.274968 11 6 0 1.140720 -1.196284 -0.284824 12 1 0 1.387023 -2.130178 0.185354 13 1 0 0.773458 -1.265717 -1.288068 14 6 0 0.819693 1.227311 -0.229964 15 1 0 1.273613 2.116900 0.186273 16 1 0 0.836064 1.286501 -1.310224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325248 2.079201 0.000000 4 H 2.102530 2.428096 1.074192 0.000000 5 H 2.098490 3.044526 1.070608 1.815138 0.000000 6 C 1.481421 2.191267 2.445356 3.430304 2.708625 7 H 2.153596 2.449037 3.349134 4.248597 3.723655 8 H 2.145814 3.055613 2.703374 3.770103 2.553000 9 C 2.878613 3.594652 2.805288 3.529304 2.702904 10 H 3.594676 4.457428 3.347961 4.120431 2.890147 11 C 2.805304 3.347954 2.350813 2.695674 2.477964 12 H 3.529344 4.120454 2.695709 2.797449 2.574352 13 H 2.702906 2.890127 2.477944 2.574294 3.004560 14 C 2.561689 3.102416 3.159492 4.017971 3.325269 15 H 3.470070 4.032958 4.100820 5.025411 4.104413 16 H 2.799805 2.961531 3.551975 4.228603 3.981867 6 7 8 9 10 6 C 0.000000 7 H 1.081972 0.000000 8 H 1.082005 1.766500 0.000000 9 C 2.561710 3.470084 2.799831 0.000000 10 H 3.102447 4.032978 2.961577 1.075693 0.000000 11 C 3.159524 4.100857 3.551993 1.325249 2.079193 12 H 4.018004 5.025449 4.228615 2.102525 2.428074 13 H 3.325310 4.104468 3.981888 2.098497 3.044525 14 C 1.703372 2.275751 2.262669 1.481424 2.191262 15 H 2.275753 2.575536 2.531322 2.153590 2.449011 16 H 2.262661 2.531309 3.108906 2.145820 3.055607 11 12 13 14 15 11 C 0.000000 12 H 1.074192 0.000000 13 H 1.070608 1.815138 0.000000 14 C 2.445380 3.430318 2.708674 0.000000 15 H 3.349147 4.248592 3.723699 1.081973 0.000000 16 H 2.703421 3.770146 2.553082 1.082005 1.766499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685924 3.9792701 2.4423980 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 231.4874396528 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 0.000033 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) = -231.652576289 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= 5.52D-02 7.09D-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= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 6.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.09D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.000569015 -0.001137827 -0.001782097 2 1 -0.000689772 0.000301956 0.000185137 3 6 -0.030160651 -0.000343114 0.006253150 4 1 -0.003350913 0.000052680 0.000802445 5 1 -0.000251180 -0.000092529 -0.000518584 6 6 0.023369147 0.001394621 -0.004855401 7 1 0.001016322 -0.000129111 0.000053705 8 1 0.000753830 -0.000050834 -0.000416911 9 6 -0.000569120 -0.001137530 0.001785013 10 1 0.000689289 0.000302435 -0.000184822 11 6 0.030159714 -0.000323320 -0.006253912 12 1 0.003350741 0.000054633 -0.000802899 13 1 0.000251211 -0.000091761 0.000518512 14 6 -0.023368018 0.001380913 0.004853873 15 1 -0.001016212 -0.000129585 -0.000053987 16 1 -0.000753403 -0.000051627 0.000416777 ------------------------------------------------------------------- Cartesian Forces: Max 0.030160651 RMS 0.008010023 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 = 0.000006365 at pt 33 Maximum DWI gradient std dev = 0.005027220 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 2.19980 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410686 -0.031556 -0.285108 2 1 0 -1.835249 -0.003100 -1.273085 3 6 0 -1.165420 -1.197132 0.289911 4 1 0 -1.421895 -2.130045 -0.176862 5 1 0 -0.776283 -1.267595 1.284708 6 6 0 -0.802329 1.227615 0.226195 7 1 0 -1.265056 2.115278 -0.185803 8 1 0 -0.829304 1.285135 1.306848 9 6 0 1.410707 -0.030749 0.285091 10 1 0 1.835286 -0.002028 1.273055 11 6 0 1.166115 -1.196486 -0.289890 12 1 0 1.423154 -2.129230 0.176912 13 1 0 0.776999 -1.267216 -1.284675 14 6 0 0.801610 1.228072 -0.226203 15 1 0 1.263834 2.115997 0.185797 16 1 0 0.828543 1.285616 -1.306856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.322637 2.077821 0.000000 4 H 2.101308 2.428263 1.074235 0.000000 5 H 2.096326 3.043462 1.070520 1.815715 0.000000 6 C 1.488973 2.197596 2.452610 3.438051 2.710572 7 H 2.154059 2.448435 3.347879 4.248229 3.720905 8 H 2.146161 3.054101 2.703477 3.770413 2.553376 9 C 2.878435 3.600682 2.827880 3.555851 2.704061 10 H 3.600705 4.467176 3.376252 4.152100 2.902082 11 C 2.827895 3.376246 2.402546 2.753562 2.501464 12 H 3.555889 4.152121 2.753596 2.866960 2.609051 13 H 2.704062 2.902062 2.501444 2.608995 3.002401 14 C 2.546446 3.092697 3.164996 4.027823 3.316768 15 H 3.462194 4.027806 4.109615 5.037214 4.101021 16 H 2.791605 2.959345 3.562246 4.243595 3.976249 6 7 8 9 10 6 C 0.000000 7 H 1.082499 0.000000 8 H 1.082519 1.762676 0.000000 9 C 2.546464 3.462208 2.791628 0.000000 10 H 3.092725 4.027825 2.959386 1.075715 0.000000 11 C 3.165025 4.109649 3.562262 1.322638 2.077815 12 H 4.027854 5.037250 4.243608 2.101304 2.428244 13 H 3.316804 4.101070 3.976267 2.096331 3.043461 14 C 1.666519 2.249417 2.239059 1.488976 2.197591 15 H 2.249418 2.556046 2.515614 2.154054 2.448411 16 H 2.239052 2.515603 3.095143 2.146166 3.054096 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.070520 1.815715 0.000000 14 C 2.452632 3.438065 2.710614 0.000000 15 H 3.347890 4.248224 3.720944 1.082499 0.000000 16 H 2.703518 3.770451 2.553449 1.082519 1.762675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5669423 3.9523074 2.4316168 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 231.3450971239 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 -0.000192 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) = -231.657551192 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= 5.39D-02 6.50D-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= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.00D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000244671 -0.000337748 -0.001518431 2 1 -0.000683342 0.000392266 0.000204862 3 6 -0.027673294 -0.000184850 0.005581446 4 1 -0.003579164 0.000178363 0.000855387 5 1 -0.000558067 -0.000207607 -0.000395421 6 6 0.017542973 0.000370774 -0.003598730 7 1 0.000875548 -0.000098564 0.000057123 8 1 0.000708984 -0.000117861 -0.000314900 9 6 -0.000245162 -0.000337338 0.001520921 10 1 0.000682857 0.000392716 -0.000204596 11 6 0.027672400 -0.000166782 -0.005582088 12 1 0.003578910 0.000180459 -0.000855767 13 1 0.000558175 -0.000206765 0.000395350 14 6 -0.017541462 0.000360494 0.003597432 15 1 -0.000875430 -0.000098976 -0.000057377 16 1 -0.000708598 -0.000118581 0.000314789 ------------------------------------------------------------------- Cartesian Forces: Max 0.027673294 RMS 0.006881159 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 = 0.000004333 at pt 33 Maximum DWI gradient std dev = 0.004928476 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 2.51386 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410732 -0.031622 -0.286453 2 1 0 -1.843376 0.001783 -1.270792 3 6 0 -1.191961 -1.197181 0.295036 4 1 0 -1.464880 -2.127787 -0.167141 5 1 0 -0.783695 -1.270451 1.281927 6 6 0 -0.787467 1.227588 0.223232 7 1 0 -1.256076 2.114403 -0.184980 8 1 0 -0.821823 1.283343 1.304131 9 6 0 1.410753 -0.030814 0.286438 10 1 0 1.843407 0.002860 1.270764 11 6 0 1.192655 -1.196517 -0.295015 12 1 0 1.466136 -2.126947 0.167187 13 1 0 0.784412 -1.270062 -1.281895 14 6 0 0.786750 1.228036 -0.223241 15 1 0 1.254854 2.115118 0.184971 16 1 0 0.821066 1.283817 -1.304140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.320801 2.076938 0.000000 4 H 2.100256 2.428245 1.074300 0.000000 5 H 2.094680 3.042676 1.070515 1.816270 0.000000 6 C 1.494606 2.202192 2.459324 3.445261 2.713125 7 H 2.153983 2.446850 3.346807 4.247364 3.719166 8 H 2.146137 3.052244 2.703381 3.770142 2.554174 9 C 2.879060 3.607684 2.852123 3.587798 2.709852 10 H 3.607705 4.477932 3.406699 4.189510 2.919436 11 C 2.852136 3.406692 2.456533 2.818885 2.529461 12 H 3.587833 4.189528 2.818917 2.950023 2.652917 13 H 2.709852 2.919415 2.529441 2.652864 3.005352 14 C 2.533706 3.085227 3.172631 4.041601 3.312742 15 H 3.454864 4.022991 4.119507 5.052047 4.101349 16 H 2.783342 2.957022 3.572813 4.261145 3.973321 6 7 8 9 10 6 C 0.000000 7 H 1.082900 0.000000 8 H 1.082881 1.759741 0.000000 9 C 2.533722 3.454876 2.783361 0.000000 10 H 3.085252 4.023008 2.957059 1.075742 0.000000 11 C 3.172657 4.119537 3.572827 1.320802 2.076933 12 H 4.041630 5.052080 4.261158 2.100252 2.428229 13 H 3.312773 4.101392 3.973335 2.094685 3.042675 14 C 1.636306 2.227161 2.218880 1.494609 2.202188 15 H 2.227162 2.538037 2.501391 2.153979 2.446829 16 H 2.218875 2.501382 3.082557 2.146141 3.052238 11 12 13 14 15 11 C 0.000000 12 H 1.074301 0.000000 13 H 1.070515 1.816270 0.000000 14 C 2.459343 3.445274 2.713162 0.000000 15 H 3.346816 4.247360 3.719200 1.082900 0.000000 16 H 2.703417 3.770175 2.554238 1.082881 1.759739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5675368 3.9151879 2.4178381 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 231.1260200557 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 0.000067 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) = -231.661881833 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= 5.28D-02 6.01D-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= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.31D-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 -0.000379983 0.000128379 -0.001180383 2 1 -0.000647583 0.000435552 0.000207437 3 6 -0.024971929 0.000070283 0.004758942 4 1 -0.003566557 0.000319790 0.000842323 5 1 -0.000793390 -0.000287358 -0.000281621 6 6 0.011844608 -0.000412239 -0.002238026 7 1 0.000642243 -0.000082623 0.000090457 8 1 0.000564734 -0.000178024 -0.000196006 9 6 0.000379359 0.000129083 0.001182461 10 1 0.000647112 0.000435959 -0.000207208 11 6 0.024971008 0.000086520 -0.004759476 12 1 0.003566204 0.000321881 -0.000842628 13 1 0.000793556 -0.000286469 0.000281547 14 6 -0.011842873 -0.000419200 0.002236949 15 1 -0.000642126 -0.000082917 -0.000090683 16 1 -0.000564384 -0.000178615 0.000195915 ------------------------------------------------------------------- Cartesian Forces: Max 0.024971929 RMS 0.005806001 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 = 0.000002418 at pt 33 Maximum DWI gradient std dev = 0.005026534 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 2.82781 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411640 -0.031254 -0.287620 2 1 0 -1.852191 0.007717 -1.268268 3 6 0 -1.219506 -1.196939 0.300052 4 1 0 -1.513209 -2.123931 -0.156748 5 1 0 -0.795079 -1.274519 1.279839 6 6 0 -0.776377 1.226807 0.221312 7 1 0 -1.248984 2.113456 -0.183416 8 1 0 -0.815346 1.280512 1.302400 9 6 0 1.411660 -0.030445 0.287608 10 1 0 1.852215 0.008800 1.268243 11 6 0 1.220199 -1.196258 -0.300032 12 1 0 1.514460 -2.123062 0.156790 13 1 0 0.795800 -1.274119 -1.279808 14 6 0 0.775661 1.227249 -0.221322 15 1 0 1.247765 2.114167 0.183404 16 1 0 0.814595 1.280978 -1.302410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075767 0.000000 3 C 1.319505 2.076322 0.000000 4 H 2.099223 2.427819 1.074357 0.000000 5 H 2.093509 3.042115 1.070578 1.816863 0.000000 6 C 1.498429 2.205086 2.465179 3.451564 2.716149 7 H 2.153392 2.444360 3.345642 4.245700 3.718268 8 H 2.145801 3.050145 2.702926 3.769132 2.555211 9 C 2.881304 3.615927 2.878176 3.624223 2.720651 10 H 3.615946 4.489600 3.438992 4.231456 2.941974 11 C 2.878187 3.438984 2.512421 2.890091 2.561925 12 H 3.624255 4.231471 2.890121 3.043860 2.704669 13 H 2.720650 2.941953 2.561907 2.704619 3.013749 14 C 2.524384 3.080415 3.182642 4.058756 3.313541 15 H 3.449221 4.019229 4.130914 5.069531 4.105919 16 H 2.776306 2.955352 3.584065 4.280726 3.973617 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083122 1.757694 0.000000 9 C 2.524398 3.449232 2.776323 0.000000 10 H 3.080438 4.019244 2.955385 1.075767 0.000000 11 C 3.182665 4.130940 3.584078 1.319506 2.076317 12 H 4.058783 5.069561 4.280740 2.099220 2.427806 13 H 3.313567 4.105956 3.973628 2.093514 3.042114 14 C 1.613923 2.210427 2.203604 1.498432 2.205083 15 H 2.210428 2.523552 2.490694 2.153388 2.444341 16 H 2.203600 2.490688 3.072742 2.145804 3.050140 11 12 13 14 15 11 C 0.000000 12 H 1.074357 0.000000 13 H 1.070578 1.816863 0.000000 14 C 2.465196 3.451576 2.716180 0.000000 15 H 3.345651 4.245697 3.718298 1.083194 0.000000 16 H 2.702957 3.769160 2.555266 1.083122 1.757693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706769 3.8672077 2.4007779 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 230.8107413488 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.665623292 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= 5.21D-02 5.62D-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= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.001200436 0.000347700 -0.000831846 2 1 -0.000595677 0.000436661 0.000191843 3 6 -0.022281573 0.000307171 0.003898391 4 1 -0.003344904 0.000440837 0.000773779 5 1 -0.000948352 -0.000323426 -0.000184444 6 6 0.007265730 -0.000916771 -0.001078621 7 1 0.000405620 -0.000074916 0.000136948 8 1 0.000400186 -0.000224174 -0.000091707 9 6 0.001199842 0.000348821 0.000833536 10 1 0.000595235 0.000437019 -0.000191643 11 6 0.022280625 0.000321596 -0.003898829 12 1 0.003344467 0.000442789 -0.000774012 13 1 0.000948549 -0.000322521 0.000184367 14 6 -0.007263934 -0.000921071 0.001077748 15 1 -0.000405510 -0.000075087 -0.000137145 16 1 -0.000399869 -0.000224628 0.000091634 ------------------------------------------------------------------- Cartesian Forces: Max 0.022281573 RMS 0.004927786 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 = 0.000000842 at pt 32 Maximum DWI gradient std dev = 0.005251475 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.14174 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413794 -0.030596 -0.288536 2 1 0 -1.861463 0.014336 -1.265725 3 6 0 -1.247651 -1.196373 0.304768 4 1 0 -1.564401 -2.118525 -0.146440 5 1 0 -0.810142 -1.279439 1.278462 6 6 0 -0.768771 1.225388 0.220437 7 1 0 -1.244083 2.112414 -0.180871 8 1 0 -0.810201 1.276653 1.301714 9 6 0 1.413814 -0.029785 0.288526 10 1 0 1.861480 0.015424 1.265703 11 6 0 1.248342 -1.195673 -0.304749 12 1 0 1.565646 -2.117626 0.146479 13 1 0 0.810865 -1.279024 -1.278432 14 6 0 0.768058 1.225825 -0.220449 15 1 0 1.242864 2.113123 0.180856 16 1 0 0.809454 1.277113 -1.301725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.318579 2.075820 0.000000 4 H 2.098171 2.426961 1.074376 0.000000 5 H 2.092723 3.041712 1.070698 1.817503 0.000000 6 C 1.500868 2.206650 2.470094 3.456788 2.719427 7 H 2.152413 2.441311 3.344238 4.243187 3.717878 8 H 2.145255 3.048005 2.702058 3.767386 2.556197 9 C 2.885891 3.625614 2.905957 3.663577 2.736345 10 H 3.625631 4.502047 3.472541 4.276043 2.968905 11 C 2.905967 3.472533 2.569337 2.964497 2.598255 12 H 3.663605 4.276056 2.964524 3.143724 2.761940 13 H 2.736344 2.968885 2.598238 2.761894 3.027436 14 C 2.518672 3.078098 3.194679 4.078053 3.318703 15 H 3.445823 4.016759 4.143764 5.088684 4.114492 16 H 2.771189 2.954607 3.595919 4.301190 3.976986 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756362 0.000000 9 C 2.518684 3.445832 2.771204 0.000000 10 H 3.078118 4.016773 2.954636 1.075790 0.000000 11 C 3.194700 4.143787 3.595931 1.318580 2.075816 12 H 4.078078 5.088710 4.301203 2.098169 2.426949 13 H 3.318725 4.114523 3.976995 2.092726 3.041711 14 C 1.598819 2.199162 2.193277 1.500870 2.206647 15 H 2.199162 2.513116 2.484166 2.152410 2.441294 16 H 2.193273 2.484161 3.066134 2.145258 3.048001 11 12 13 14 15 11 C 0.000000 12 H 1.074376 0.000000 13 H 1.070697 1.817503 0.000000 14 C 2.470108 3.456798 2.719454 0.000000 15 H 3.344245 4.243184 3.717903 1.083413 0.000000 16 H 2.702084 3.767410 2.556244 1.083284 1.756361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5763227 3.8099058 2.3807875 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 230.4020241554 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.668875396 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= 5.15D-02 5.31D-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= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 4.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-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 -0.002014237 0.000433556 -0.000525025 2 1 -0.000539464 0.000411834 0.000164227 3 6 -0.019750619 0.000476605 0.003097359 4 1 -0.002993548 0.000510695 0.000668434 5 1 -0.001026997 -0.000320931 -0.000109314 6 6 0.004234498 -0.001197553 -0.000276206 7 1 0.000233934 -0.000068520 0.000179793 8 1 0.000274767 -0.000252806 -0.000019498 9 6 0.002013729 0.000435095 0.000526373 10 1 0.000539061 0.000412147 -0.000164053 11 6 0.019749676 0.000489323 -0.003097714 12 1 0.002993065 0.000512426 -0.000668600 13 1 0.001027201 -0.000320042 0.000109234 14 6 -0.004232752 -0.001200078 0.000275511 15 1 -0.000233835 -0.000068603 -0.000179961 16 1 -0.000274479 -0.000253147 0.000019441 ------------------------------------------------------------------- Cartesian Forces: Max 0.019750619 RMS 0.004259359 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 = 0.000000104 at pt 78 Maximum DWI gradient std dev = 0.005700501 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 3.45580 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417361 -0.029734 -0.289177 2 1 0 -1.871002 0.021359 -1.263334 3 6 0 -1.276030 -1.195509 0.309054 4 1 0 -1.616143 -2.111884 -0.136833 5 1 0 -0.828306 -1.284781 1.277723 6 6 0 -0.763700 1.223446 0.220416 7 1 0 -1.240844 2.111328 -0.177284 8 1 0 -0.806056 1.271871 1.301904 9 6 0 1.417380 -0.028920 0.289169 10 1 0 1.871012 0.022453 1.263315 11 6 0 1.276720 -1.194792 -0.309035 12 1 0 1.617381 -2.110955 0.136869 13 1 0 0.829033 -1.284351 -1.277693 14 6 0 0.762989 1.223879 -0.220429 15 1 0 1.239627 2.112037 0.177267 16 1 0 0.805314 1.272327 -1.301917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.317910 2.075371 0.000000 4 H 2.097159 2.425837 1.074354 0.000000 5 H 2.092201 3.041411 1.070861 1.818174 0.000000 6 C 1.502470 2.207407 2.474203 3.461028 2.722732 7 H 2.151238 2.438150 3.342595 4.240049 3.717632 8 H 2.144623 3.046036 2.700850 3.765104 2.556863 9 C 2.893137 3.636790 2.935265 3.704386 2.756362 10 H 3.636805 4.515155 3.506839 4.321581 2.999231 11 C 2.935273 3.506831 2.626513 3.039633 2.637619 12 H 3.704411 4.321591 3.039657 3.245087 2.822321 13 H 2.756359 2.999212 2.637603 2.822279 3.045805 14 C 2.515989 3.077599 3.208020 4.098119 3.327169 15 H 3.444465 4.015255 4.157614 5.108384 4.126223 16 H 2.767903 2.954501 3.607968 4.321315 3.982719 6 7 8 9 10 6 C 0.000000 7 H 1.083591 0.000000 8 H 1.083400 1.755485 0.000000 9 C 2.515999 3.444473 2.767916 0.000000 10 H 3.077617 4.015267 2.954527 1.075817 0.000000 11 C 3.208037 4.157633 3.607978 1.317911 2.075367 12 H 4.098140 5.108407 4.321327 2.097157 2.425827 13 H 3.327187 4.126249 3.982727 2.092203 3.041411 14 C 1.589063 2.191979 2.186710 1.502472 2.207404 15 H 2.191979 2.505682 2.481029 2.151235 2.438136 16 H 2.186708 2.481025 3.062090 2.144626 3.046032 11 12 13 14 15 11 C 0.000000 12 H 1.074354 0.000000 13 H 1.070861 1.818174 0.000000 14 C 2.474215 3.461036 2.722754 0.000000 15 H 3.342600 4.240046 3.717653 1.083591 0.000000 16 H 2.700872 3.765123 2.556902 1.083400 1.755484 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5842578 3.7461402 2.3586439 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 229.9221789354 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 0.000101 0.000000 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=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) = -231.671726145 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= 5.11D-02 5.05D-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= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.002642870 0.000471463 -0.000284369 2 1 -0.000484124 0.000378562 0.000133779 3 6 -0.017442842 0.000585769 0.002408344 4 1 -0.002600129 0.000526084 0.000548657 5 1 -0.001044698 -0.000294511 -0.000057308 6 6 0.002508741 -0.001346661 0.000209388 7 1 0.000139760 -0.000060841 0.000211629 8 1 0.000203372 -0.000266778 0.000023151 9 6 0.002642438 0.000473319 0.000285424 10 1 0.000483760 0.000378835 -0.000133629 11 6 0.017441933 0.000596928 -0.002408629 12 1 0.002599644 0.000527569 -0.000548768 13 1 0.001044892 -0.000293663 0.000057229 14 6 -0.002507092 -0.001348156 -0.000209938 15 1 -0.000139675 -0.000060879 -0.000211767 16 1 -0.000203111 -0.000267040 -0.000023195 ------------------------------------------------------------------- Cartesian Forces: Max 0.017442842 RMS 0.003735642 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 = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006138154 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 3.77000 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422275 -0.028694 -0.289557 2 1 0 -1.880664 0.028686 -1.261176 3 6 0 -1.304442 -1.194383 0.312856 4 1 0 -1.667006 -2.104368 -0.128284 5 1 0 -0.848975 -1.290224 1.277496 6 6 0 -0.760170 1.221040 0.221049 7 1 0 -1.238483 2.110260 -0.172664 8 1 0 -0.802331 1.266253 1.302777 9 6 0 1.422293 -0.027877 0.289551 10 1 0 1.880668 0.029785 1.261159 11 6 0 1.305131 -1.193647 -0.312837 12 1 0 1.668236 -2.103409 0.128318 13 1 0 0.849706 -1.289778 -1.277468 14 6 0 0.759462 1.221472 -0.221062 15 1 0 1.237268 2.110967 0.172644 16 1 0 0.801594 1.266704 -1.302790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317428 2.074971 0.000000 4 H 2.096264 2.424668 1.074304 0.000000 5 H 2.091838 3.041177 1.071058 1.818851 0.000000 6 C 1.503641 2.207761 2.477686 3.464495 2.725879 7 H 2.150015 2.435201 3.340770 4.236589 3.717253 8 H 2.144002 3.044376 2.699405 3.762537 2.557028 9 C 2.902918 3.649312 2.965866 3.745686 2.779967 10 H 3.649325 4.528774 3.541581 4.367053 3.032102 11 C 2.965873 3.541573 2.683536 3.114012 2.679302 12 H 3.745707 4.367060 3.114032 3.345098 2.884134 13 H 2.779964 3.032085 2.679288 2.884097 3.068120 14 C 2.515469 3.078123 3.221975 4.117956 3.337869 15 H 3.444554 4.014130 4.171965 5.127808 4.140195 16 H 2.765916 2.954476 3.619758 4.340227 3.990005 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083492 1.754851 0.000000 9 C 2.515478 3.444561 2.765927 0.000000 10 H 3.078139 4.014141 2.954499 1.075851 0.000000 11 C 3.221990 4.171981 3.619767 1.317429 2.074969 12 H 4.117975 5.127827 4.340239 2.096263 2.424660 13 H 3.337883 4.140215 3.990010 2.091841 3.041177 14 C 1.582639 2.187252 2.182496 1.503643 2.207759 15 H 2.187252 2.499716 2.480061 2.150013 2.435189 16 H 2.182494 2.480058 3.059666 2.144004 3.044372 11 12 13 14 15 11 C 0.000000 12 H 1.074304 0.000000 13 H 1.071058 1.818851 0.000000 14 C 2.477696 3.464501 2.725897 0.000000 15 H 3.340775 4.236587 3.717270 1.083746 0.000000 16 H 2.699423 3.762552 2.557060 1.083492 1.754850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5943125 3.6786494 2.3351569 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 229.3985213387 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 0.000112 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) = -231.674236407 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= 5.08D-02 4.83D-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= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.36D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.003012700 0.000498028 -0.000108994 2 1 -0.000429294 0.000346589 0.000106434 3 6 -0.015366303 0.000655852 0.001839670 4 1 -0.002223249 0.000505368 0.000432621 5 1 -0.001020870 -0.000258646 -0.000024421 6 6 0.001601791 -0.001428269 0.000497965 7 1 0.000098743 -0.000053106 0.000234076 8 1 0.000171866 -0.000272261 0.000047346 9 6 0.003012314 0.000500054 0.000109808 10 1 0.000428968 0.000346826 -0.000106307 11 6 0.015365442 0.000665605 -0.001839893 12 1 0.002222793 0.000506621 -0.000432690 13 1 0.001021047 -0.000257856 0.000024348 14 6 -0.001600250 -0.001429205 -0.000498398 15 1 -0.000098672 -0.000053128 -0.000234186 16 1 -0.000171626 -0.000272470 -0.000047379 ------------------------------------------------------------------- Cartesian Forces: Max 0.015366303 RMS 0.003298384 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 = 0.006336540 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.08427 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428326 -0.027469 -0.289708 2 1 0 -1.890291 0.036326 -1.259277 3 6 0 -1.332794 -1.193017 0.316164 4 1 0 -1.716351 -2.096239 -0.120952 5 1 0 -0.871671 -1.295594 1.277661 6 6 0 -0.757484 1.218191 0.222227 7 1 0 -1.236420 2.109235 -0.166977 8 1 0 -0.798525 1.259805 1.304221 9 6 0 1.428343 -0.026648 0.289703 10 1 0 1.890287 0.037431 1.259263 11 6 0 1.333482 -1.192263 -0.316146 12 1 0 1.717573 -2.095252 0.120984 13 1 0 0.872406 -1.295130 -1.277634 14 6 0 0.756780 1.218621 -0.222240 15 1 0 1.235207 2.109943 0.166955 16 1 0 0.797794 1.260251 -1.304236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075893 0.000000 3 C 1.317084 2.074633 0.000000 4 H 2.095530 2.423607 1.074242 0.000000 5 H 2.091567 3.040995 1.071276 1.819515 0.000000 6 C 1.504584 2.207919 2.480671 3.467368 2.728753 7 H 2.148812 2.432615 3.338800 4.233021 3.716569 8 H 2.143440 3.043087 2.697784 3.759861 2.556584 9 C 2.914837 3.662872 2.997498 3.786944 2.806484 10 H 3.662883 4.542666 3.576547 4.411959 3.066873 11 C 2.997503 3.576540 2.740227 3.186966 2.722792 12 H 3.786961 4.411964 3.186983 3.442436 2.946445 13 H 2.806480 3.066856 2.722779 2.946413 3.093758 14 C 2.516342 3.079001 3.236078 4.137020 3.350050 15 H 3.445501 4.012824 4.186458 5.146508 4.155753 16 H 2.764615 2.953949 3.630926 4.357420 3.998206 6 7 8 9 10 6 C 0.000000 7 H 1.083891 0.000000 8 H 1.083572 1.754340 0.000000 9 C 2.516350 3.445506 2.764624 0.000000 10 H 3.079015 4.012834 2.953968 1.075893 0.000000 11 C 3.236089 4.186471 3.630934 1.317084 2.074631 12 H 4.137035 5.146524 4.357431 2.095529 2.423601 13 H 3.350061 4.155768 3.998210 2.091568 3.040994 14 C 1.578147 2.183825 2.179622 1.504585 2.207918 15 H 2.183825 2.494083 2.480357 2.148811 2.432606 16 H 2.179621 2.480354 3.058150 2.143442 3.043083 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.071276 1.819515 0.000000 14 C 2.480679 3.467374 2.728767 0.000000 15 H 3.338804 4.233019 3.716582 1.083891 0.000000 16 H 2.697798 3.759873 2.556609 1.083572 1.754340 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6064054 3.6094738 2.3109806 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 228.8538301310 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.676449583 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= 5.05D-02 4.64D-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= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 -0.003138832 0.000518859 0.000013666 2 1 -0.000373285 0.000318134 0.000083610 3 6 -0.013509158 0.000699720 0.001379082 4 1 -0.001888308 0.000468065 0.000329814 5 1 -0.000972640 -0.000222360 -0.000004747 6 6 0.001127261 -0.001467075 0.000686855 7 1 0.000083228 -0.000046969 0.000251479 8 1 0.000162102 -0.000274227 0.000062015 9 6 0.003138466 0.000520916 -0.000013048 10 1 0.000372994 0.000318337 -0.000083504 11 6 0.013508356 0.000708217 -0.001379255 12 1 0.001887896 0.000469116 -0.000329853 13 1 0.000972797 -0.000221638 0.000004681 14 6 -0.001125830 -0.001467707 -0.000687192 15 1 -0.000083169 -0.000046989 -0.000251564 16 1 -0.000161879 -0.000274401 -0.000062039 ------------------------------------------------------------------- Cartesian Forces: Max 0.013509158 RMS 0.002917006 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 = 0.006345781 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.39858 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435247 -0.026047 -0.289659 2 1 0 -1.899667 0.044313 -1.257652 3 6 0 -1.361041 -1.191424 0.318991 4 1 0 -1.763993 -2.087653 -0.114899 5 1 0 -0.896065 -1.300823 1.278132 6 6 0 -0.755236 1.214910 0.223925 7 1 0 -1.234368 2.108254 -0.160117 8 1 0 -0.794290 1.252467 1.306214 9 6 0 1.435263 -0.025221 0.289655 10 1 0 1.899655 0.045423 1.257640 11 6 0 1.361726 -1.190653 -0.318973 12 1 0 1.765206 -2.086639 0.114930 13 1 0 0.896804 -1.300341 -1.278107 14 6 0 0.754534 1.215339 -0.223940 15 1 0 1.233156 2.108961 0.160092 16 1 0 0.793565 1.252908 -1.306229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.316839 2.074359 0.000000 4 H 2.094955 2.422720 1.074177 0.000000 5 H 2.091349 3.040856 1.071505 1.820148 0.000000 6 C 1.505377 2.207961 2.483240 3.469772 2.731318 7 H 2.147644 2.430444 3.336685 4.229443 3.715483 8 H 2.142950 3.042187 2.696001 3.757165 2.555471 9 C 2.928385 3.677058 3.029886 3.827863 2.835373 10 H 3.677067 4.556484 3.611509 4.456029 3.103039 11 C 3.029889 3.611502 2.796509 3.258278 2.767762 12 H 3.827876 4.456033 3.258292 3.536675 3.008806 13 H 2.835369 3.103025 2.767751 3.008779 3.122297 14 C 2.518035 3.079715 3.250068 4.155073 3.363298 15 H 3.446870 4.010903 4.200910 5.164310 4.172556 16 H 2.763466 2.952382 3.641213 4.372611 4.006909 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083644 1.753901 0.000000 9 C 2.518042 3.446875 2.763474 0.000000 10 H 3.079726 4.010911 2.952398 1.075939 0.000000 11 C 3.250077 4.200920 3.641219 1.316840 2.074357 12 H 4.155085 5.164322 4.372620 2.094954 2.422715 13 H 3.363306 4.172567 4.006912 2.091351 3.040856 14 C 1.574798 2.181078 2.177523 1.505378 2.207960 15 H 2.181078 2.488213 2.481474 2.147643 2.430437 16 H 2.177522 2.481472 3.057147 2.142952 3.042184 11 12 13 14 15 11 C 0.000000 12 H 1.074177 0.000000 13 H 1.071505 1.820147 0.000000 14 C 2.483246 3.469776 2.731329 0.000000 15 H 3.336688 4.229442 3.715494 1.084029 0.000000 16 H 2.696011 3.757174 2.555491 1.083644 1.753900 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6204674 3.5400037 2.2865902 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 228.3041056455 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.678400489 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= 5.03D-02 4.47D-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= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.22D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.64D-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 -0.003076191 0.000530007 0.000098243 2 1 -0.000315509 0.000292217 0.000064574 3 6 -0.011855561 0.000722891 0.001009828 4 1 -0.001600182 0.000425942 0.000242743 5 1 -0.000912527 -0.000189534 0.000006755 6 6 0.000865963 -0.001468932 0.000827680 7 1 0.000076526 -0.000042962 0.000266635 8 1 0.000162165 -0.000274843 0.000071594 9 6 0.003075834 0.000531985 -0.000097783 10 1 0.000315251 0.000292386 -0.000064490 11 6 0.011854823 0.000730272 -0.001009958 12 1 0.001599821 0.000426825 -0.000242762 13 1 0.000912663 -0.000188882 -0.000006811 14 6 -0.000864645 -0.001469393 -0.000827939 15 1 -0.000076477 -0.000042986 -0.000266698 16 1 -0.000161954 -0.000274994 -0.000071610 ------------------------------------------------------------------- Cartesian Forces: Max 0.011855561 RMS 0.002577818 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 = 0.006290659 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 4.71291 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442770 -0.024425 -0.289434 2 1 0 -1.908524 0.052662 -1.256328 3 6 0 -1.389158 -1.189616 0.321355 4 1 0 -1.809936 -2.078698 -0.110154 5 1 0 -0.921962 -1.305901 1.278867 6 6 0 -0.753197 1.211219 0.226173 7 1 0 -1.232239 2.107305 -0.151927 8 1 0 -0.789393 1.244147 1.308779 9 6 0 1.442785 -0.023595 0.289431 10 1 0 1.908505 0.053776 1.256318 11 6 0 1.389841 -1.188828 -0.321337 12 1 0 1.811140 -2.077657 0.110184 13 1 0 0.922705 -1.305401 -1.278843 14 6 0 0.752499 1.211647 -0.226188 15 1 0 1.231028 2.108012 0.151901 16 1 0 0.788674 1.244585 -1.308795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.316666 2.074146 0.000000 4 H 2.094514 2.422009 1.074114 0.000000 5 H 2.091170 3.040758 1.071738 1.820739 0.000000 6 C 1.506047 2.207905 2.485461 3.471796 2.733595 7 H 2.146510 2.428708 3.334413 4.225885 3.713949 8 H 2.142537 3.041688 2.694055 3.754488 2.553667 9 C 2.943044 3.691403 3.062764 3.868244 2.866238 10 H 3.691410 4.569803 3.646198 4.499055 3.140187 11 C 3.062766 3.646192 2.852348 3.327918 2.814035 12 H 3.868253 4.499056 3.327929 3.627774 3.071038 13 H 2.866234 3.140174 2.814027 3.071017 3.153518 14 C 2.520134 3.079850 3.263826 4.172038 3.377434 15 H 3.448370 4.008036 4.215262 5.181184 4.190491 16 H 2.762032 2.949289 3.650435 4.385626 4.015874 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083712 1.753515 0.000000 9 C 2.520139 3.448374 2.762038 0.000000 10 H 3.079859 4.008043 2.949303 1.075989 0.000000 11 C 3.263833 4.215270 3.650440 1.316666 2.074144 12 H 4.172048 5.181193 4.385634 2.094514 2.422005 13 H 3.377440 4.190500 4.015876 2.091171 3.040758 14 C 1.572180 2.178738 2.175916 1.506048 2.207904 15 H 2.178738 2.481933 2.483290 2.146509 2.428703 16 H 2.175915 2.483288 3.056467 2.142537 3.041686 11 12 13 14 15 11 C 0.000000 12 H 1.074114 0.000000 13 H 1.071738 1.820739 0.000000 14 C 2.485466 3.471799 2.733603 0.000000 15 H 3.334416 4.225883 3.713957 1.084163 0.000000 16 H 2.694062 3.754494 2.553682 1.083712 1.753515 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363896 3.4711790 2.2623213 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 227.7598120193 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.680119112 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= 5.00D-02 4.31D-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= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.002885198 0.000528282 0.000157259 2 1 -0.000256827 0.000267526 0.000048470 3 6 -0.010388863 0.000729131 0.000716376 4 1 -0.001355148 0.000384265 0.000170517 5 1 -0.000848530 -0.000161013 0.000013427 6 6 0.000712137 -0.001437535 0.000940259 7 1 0.000071790 -0.000040963 0.000280068 8 1 0.000165843 -0.000274275 0.000077506 9 6 0.002884850 0.000530109 -0.000156925 10 1 0.000256600 0.000267662 -0.000048404 11 6 0.010388193 0.000735528 -0.000716473 12 1 0.001354836 0.000385007 -0.000170523 13 1 0.000848647 -0.000160428 -0.000013473 14 6 -0.000710937 -0.001437898 -0.000940454 15 1 -0.000071749 -0.000040990 -0.000280112 16 1 -0.000165644 -0.000274408 -0.000077517 ------------------------------------------------------------------- Cartesian Forces: Max 0.010388863 RMS 0.002274403 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 = 0.006260098 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.02724 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450643 -0.022608 -0.289046 2 1 0 -1.916567 0.061357 -1.255343 3 6 0 -1.417128 -1.187605 0.323281 4 1 0 -1.854240 -2.069424 -0.106738 5 1 0 -0.949263 -1.310840 1.279856 6 6 0 -0.751233 1.207151 0.229013 7 1 0 -1.230038 2.106374 -0.142249 8 1 0 -0.783667 1.234763 1.311951 9 6 0 1.450657 -0.021773 0.289043 10 1 0 1.916541 0.062476 1.255335 11 6 0 1.417810 -1.186799 -0.323263 12 1 0 1.855435 -2.068358 0.106767 13 1 0 0.950009 -1.310322 -1.279832 14 6 0 0.750538 1.207578 -0.229029 15 1 0 1.228828 2.107080 0.142222 16 1 0 0.782954 1.235196 -1.311967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076042 0.000000 3 C 1.316543 2.073981 0.000000 4 H 2.094179 2.421448 1.074052 0.000000 5 H 2.091022 3.040696 1.071970 1.821284 0.000000 6 C 1.506608 2.207750 2.487400 3.473514 2.735647 7 H 2.145410 2.427426 3.331969 4.222343 3.711949 8 H 2.142202 3.041602 2.691952 3.751860 2.551185 9 C 2.958332 3.705433 3.095888 3.907922 2.898795 10 H 3.705439 4.582164 3.680323 4.540818 3.177960 11 C 3.095890 3.680318 2.907730 3.395912 2.861540 12 H 3.907929 4.540818 3.395920 3.715814 3.133098 13 H 2.898792 3.177949 2.861532 3.133081 3.187356 14 C 2.522331 3.079057 3.277304 4.187907 3.392415 15 H 3.449801 4.003958 4.229517 5.197160 4.209568 16 H 2.759963 2.944235 3.658464 4.396349 4.024974 6 7 8 9 10 6 C 0.000000 7 H 1.084294 0.000000 8 H 1.083775 1.753183 0.000000 9 C 2.522335 3.449804 2.759968 0.000000 10 H 3.079064 4.003963 2.944246 1.076042 0.000000 11 C 3.277309 4.229522 3.658468 1.316543 2.073980 12 H 4.187914 5.197167 4.396354 2.094178 2.421445 13 H 3.392419 4.209574 4.024975 2.091023 3.040696 14 C 1.570069 2.176705 2.174659 1.506608 2.207750 15 H 2.176705 2.475267 2.485827 2.145409 2.427422 16 H 2.174658 2.485826 3.056018 2.142202 3.041600 11 12 13 14 15 11 C 0.000000 12 H 1.074052 0.000000 13 H 1.071970 1.821284 0.000000 14 C 2.487403 3.473516 2.735652 0.000000 15 H 3.331971 4.222343 3.711955 1.084294 0.000000 16 H 2.691958 3.751865 2.551195 1.083775 1.753183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6540253 3.4036541 2.2384156 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 227.2278328588 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.681632074 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= 4.98D-02 4.18D-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= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-15 1.05D-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 -0.002617564 0.000513182 0.000199658 2 1 -0.000199081 0.000243264 0.000034996 3 6 -0.009091963 0.000722684 0.000485803 4 1 -0.001147380 0.000345030 0.000111396 5 1 -0.000785105 -0.000136310 0.000017070 6 6 0.000616319 -0.001379136 0.001028895 7 1 0.000067277 -0.000040784 0.000290937 8 1 0.000169940 -0.000271912 0.000079820 9 6 0.002617230 0.000514816 -0.000199421 10 1 0.000198883 0.000243368 -0.000034948 11 6 0.009091359 0.000728218 -0.000485874 12 1 0.001147114 0.000345657 -0.000111397 13 1 0.000785205 -0.000135786 -0.000017105 14 6 -0.000615243 -0.001379445 -0.001029037 15 1 -0.000067241 -0.000040813 -0.000290967 16 1 -0.000169751 -0.000272034 -0.000079826 ------------------------------------------------------------------- Cartesian Forces: Max 0.009091963 RMS 0.002003112 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 = 0.006316392 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.34157 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458646 -0.020611 -0.288499 2 1 0 -1.923510 0.070357 -1.254734 3 6 0 -1.444937 -1.185399 0.324794 4 1 0 -1.896969 -2.059869 -0.104661 5 1 0 -0.977922 -1.315646 1.281111 6 6 0 -0.749254 1.202742 0.232485 7 1 0 -1.227797 2.105444 -0.130960 8 1 0 -0.776998 1.224257 1.315752 9 6 0 1.458658 -0.019771 0.288497 10 1 0 1.923477 0.071480 1.254728 11 6 0 1.445617 -1.184577 -0.324777 12 1 0 1.898156 -2.058778 0.104690 13 1 0 0.978672 -1.315109 -1.281089 14 6 0 0.748562 1.203168 -0.232501 15 1 0 1.226588 2.106148 0.130932 16 1 0 0.776292 1.224685 -1.315768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.316453 2.073853 0.000000 4 H 2.093919 2.420999 1.073993 0.000000 5 H 2.090905 3.040666 1.072198 1.821780 0.000000 6 C 1.507067 2.207485 2.489119 3.474988 2.737550 7 H 2.144345 2.426615 3.329341 4.218805 3.709479 8 H 2.141952 3.041935 2.689718 3.749318 2.548073 9 C 2.973817 3.718702 3.129038 3.946746 2.932831 10 H 3.718707 4.593115 3.713588 4.581090 3.216042 11 C 3.129038 3.713583 2.962643 3.462292 2.910257 12 H 3.946751 4.581090 3.462298 3.800894 3.195001 13 H 2.932827 3.216033 2.910252 3.194989 3.223837 14 C 2.524389 3.077042 3.290482 4.202688 3.408253 15 H 3.451015 3.998454 4.243691 5.212275 4.229828 16 H 2.756990 2.936857 3.665217 4.404702 4.034145 6 7 8 9 10 6 C 0.000000 7 H 1.084420 0.000000 8 H 1.083835 1.752907 0.000000 9 C 2.524391 3.451017 2.756994 0.000000 10 H 3.077048 3.998458 2.936866 1.076097 0.000000 11 C 3.290485 4.243695 3.665219 1.316453 2.073852 12 H 4.202693 5.212279 4.404706 2.093919 2.420997 13 H 3.408255 4.229832 4.034146 2.090906 3.040666 14 C 1.568332 2.174950 2.173675 1.507068 2.207485 15 H 2.174950 2.468317 2.489153 2.144345 2.426612 16 H 2.173674 2.489152 3.055749 2.141952 3.041934 11 12 13 14 15 11 C 0.000000 12 H 1.073993 0.000000 13 H 1.072198 1.821779 0.000000 14 C 2.489121 3.474990 2.737554 0.000000 15 H 3.329342 4.218804 3.709483 1.084420 0.000000 16 H 2.689722 3.749322 2.548080 1.083836 1.752907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6732183 3.3378941 2.2150536 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 226.7129259552 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.682963286 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=4700350. 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= 4.96D-02 4.05D-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= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-08 3.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.002313516 0.000485824 0.000230747 2 1 -0.000144506 0.000219097 0.000024326 3 6 -0.007947854 0.000707907 0.000307837 4 1 -0.000971361 0.000308995 0.000063917 5 1 -0.000724267 -0.000114547 0.000018417 6 6 0.000553306 -0.001301322 0.001091902 7 1 0.000063079 -0.000042299 0.000297974 8 1 0.000172566 -0.000267081 0.000078231 9 6 0.002313203 0.000487247 -0.000230584 10 1 0.000144336 0.000219172 -0.000024292 11 6 0.007947312 0.000712688 -0.000307888 12 1 0.000971136 0.000309526 -0.000063915 13 1 0.000724350 -0.000114079 -0.000018443 14 6 -0.000552351 -0.001301603 -0.001092001 15 1 -0.000063046 -0.000042329 -0.000297993 16 1 -0.000172389 -0.000267195 -0.000078235 ------------------------------------------------------------------- Cartesian Forces: Max 0.007947854 RMS 0.001761262 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 = 0.006527571 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.65591 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466593 -0.018455 -0.287794 2 1 0 -1.929111 0.079594 -1.254528 3 6 0 -1.472569 -1.183005 0.325930 4 1 0 -1.938187 -2.050057 -0.103910 5 1 0 -1.007908 -1.320309 1.282654 6 6 0 -0.747199 1.198029 0.236604 7 1 0 -1.225542 2.104489 -0.118005 8 1 0 -0.769327 1.212615 1.320173 9 6 0 1.466604 -0.017610 0.287793 10 1 0 1.929070 0.080720 1.254523 11 6 0 1.473247 -1.182166 -0.325913 12 1 0 1.939366 -2.048943 0.103939 13 1 0 1.008661 -1.319753 -1.282633 14 6 0 0.746511 1.198454 -0.236620 15 1 0 1.224334 2.105193 0.117977 16 1 0 0.768629 1.213039 -1.320189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076156 0.000000 3 C 1.316385 2.073749 0.000000 4 H 2.093710 2.420624 1.073938 0.000000 5 H 2.090819 3.040664 1.072419 1.822227 0.000000 6 C 1.507432 2.207098 2.490675 3.476272 2.739383 7 H 2.143321 2.426292 3.326517 4.215248 3.706542 8 H 2.141791 3.042683 2.687390 3.746903 2.544413 9 C 2.989138 3.730828 3.162015 3.984580 2.968162 10 H 3.730832 4.602271 3.745722 4.619657 3.254154 11 C 3.162015 3.745718 3.017074 3.527096 2.960186 12 H 3.984582 4.619656 3.527100 3.883120 3.256793 13 H 2.968159 3.254147 2.960182 3.256784 3.263012 14 C 2.526126 3.073587 3.303350 4.216401 3.424959 15 H 3.451901 3.991370 4.257790 5.226555 4.251287 16 H 2.752932 2.926911 3.670655 4.410667 4.043357 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083893 1.752692 0.000000 9 C 2.526128 3.451902 2.752935 0.000000 10 H 3.073591 3.991373 2.926918 1.076156 0.000000 11 C 3.303352 4.257792 3.670656 1.316385 2.073748 12 H 4.216404 5.226558 4.410670 2.093710 2.420623 13 H 3.424960 4.251289 4.043356 2.090819 3.040664 14 C 1.566879 2.173468 2.172917 1.507433 2.207098 15 H 2.173468 2.461216 2.493322 2.143321 2.426290 16 H 2.172917 2.493321 3.055621 2.141791 3.042682 11 12 13 14 15 11 C 0.000000 12 H 1.073938 0.000000 13 H 1.072419 1.822227 0.000000 14 C 2.490677 3.476273 2.739386 0.000000 15 H 3.326518 4.215248 3.706545 1.084541 0.000000 16 H 2.687393 3.746905 2.544418 1.083893 1.752691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6938288 3.2742174 2.1923678 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 226.2184476910 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.684134196 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= 4.94D-02 3.94D-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= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.03D-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 -0.002002929 0.000447853 0.000253047 2 1 -0.000095257 0.000194966 0.000016783 3 6 -0.006940187 0.000688431 0.000174422 4 1 -0.000822374 0.000276482 0.000027074 5 1 -0.000666535 -0.000094891 0.000017661 6 6 0.000508373 -0.001211168 0.001126012 7 1 0.000059647 -0.000045336 0.000299968 8 1 0.000172459 -0.000259264 0.000072568 9 6 0.002002644 0.000449067 -0.000252939 10 1 0.000095113 0.000195014 -0.000016762 11 6 0.006939702 0.000692560 -0.000174459 12 1 0.000822184 0.000276934 -0.000027071 13 1 0.000666604 -0.000094473 -0.000017679 14 6 -0.000507533 -0.001211434 -0.001126076 15 1 -0.000059615 -0.000045368 -0.000299980 16 1 -0.000172293 -0.000259373 -0.000072570 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940187 RMS 0.001546391 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 = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006988542 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.97024 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474340 -0.016169 -0.286932 2 1 0 -1.933208 0.088977 -1.254729 3 6 0 -1.500008 -1.180421 0.326731 4 1 0 -1.977970 -2.040008 -0.104423 5 1 0 -1.039175 -1.324799 1.284502 6 6 0 -0.745029 1.193048 0.241351 7 1 0 -1.223286 2.103478 -0.103423 8 1 0 -0.760661 1.199876 1.325165 9 6 0 1.474350 -0.015320 0.286931 10 1 0 1.933161 0.090105 1.254725 11 6 0 1.500684 -1.179566 -0.326714 12 1 0 1.979142 -2.038872 0.104452 13 1 0 1.039932 -1.324224 -1.284481 14 6 0 0.744344 1.193472 -0.241368 15 1 0 1.222079 2.104181 0.103394 16 1 0 0.759972 1.200294 -1.325182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073656 0.000000 4 H 2.093532 2.420286 1.073887 0.000000 5 H 2.090762 3.040683 1.072631 1.822628 0.000000 6 C 1.507709 2.206580 2.492115 3.477407 2.741212 7 H 2.142338 2.426460 3.323492 4.211654 3.703150 8 H 2.141719 3.043816 2.685017 3.744651 2.540317 9 C 3.004013 3.741529 3.194659 4.021322 3.004612 10 H 3.741532 4.609356 3.776513 4.656351 3.292054 11 C 3.194659 3.776510 3.071017 3.590377 3.011311 12 H 4.021323 4.656350 3.590380 3.962621 3.318532 13 H 3.004609 3.292048 3.011308 3.318525 3.304899 14 C 2.527423 3.068565 3.315903 4.229082 3.442515 15 H 3.452378 3.982634 4.271796 5.240019 4.273896 16 H 2.747708 2.914311 3.674796 4.414310 4.052589 6 7 8 9 10 6 C 0.000000 7 H 1.084658 0.000000 8 H 1.083948 1.752536 0.000000 9 C 2.527424 3.452379 2.747709 0.000000 10 H 3.068568 3.982636 2.914315 1.076218 0.000000 11 C 3.315904 4.271797 3.674797 1.316329 2.073656 12 H 4.229084 5.240021 4.414312 2.093532 2.420286 13 H 3.442515 4.273897 4.052588 2.090762 3.040683 14 C 1.565647 2.172259 2.172351 1.507709 2.206580 15 H 2.172259 2.454095 2.498350 2.142337 2.426459 16 H 2.172350 2.498349 3.055596 2.141720 3.043815 11 12 13 14 15 11 C 0.000000 12 H 1.073887 0.000000 13 H 1.072631 1.822628 0.000000 14 C 2.492116 3.477407 2.741213 0.000000 15 H 3.323493 4.211654 3.703152 1.084658 0.000000 16 H 2.685019 3.744653 2.540320 1.083948 1.752536 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7157504 3.2128076 2.1704436 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 225.7465341913 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 0.000049 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) = -231.685163790 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= 4.93D-02 3.83D-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= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.001706926 0.000400984 0.000267426 2 1 -0.000053063 0.000170948 0.000012541 3 6 -0.006053483 0.000666761 0.000079101 4 1 -0.000696398 0.000247582 0.000000105 5 1 -0.000611642 -0.000076715 0.000014896 6 6 0.000471957 -0.001114358 0.001128420 7 1 0.000057254 -0.000049563 0.000295969 8 1 0.000168776 -0.000248127 0.000063053 9 6 0.001706673 0.000402003 -0.000267359 10 1 0.000052942 0.000170973 -0.000012529 11 6 0.006053044 0.000670327 -0.000079128 12 1 0.000696237 0.000247967 -0.000000103 13 1 0.000611697 -0.000076341 -0.000014907 14 6 -0.000471223 -0.001114617 -0.001128459 15 1 -0.000057222 -0.000049596 -0.000295976 16 1 -0.000168622 -0.000248229 -0.000063052 ------------------------------------------------------------------- Cartesian Forces: Max 0.006053483 RMS 0.001355928 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 = 0.007811064 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.28458 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481792 -0.013793 -0.285919 2 1 0 -1.935743 0.098396 -1.255315 3 6 0 -1.527246 -1.177640 0.327256 4 1 0 -2.016422 -2.029732 -0.106077 5 1 0 -1.071646 -1.329059 1.286666 6 6 0 -0.742724 1.187831 0.246668 7 1 0 -1.221019 2.102370 -0.087360 8 1 0 -0.751082 1.186134 1.330634 9 6 0 1.481800 -0.012939 0.285918 10 1 0 1.935690 0.099525 1.255312 11 6 0 1.527921 -1.176769 -0.327239 12 1 0 2.017587 -2.028574 0.106105 13 1 0 1.072405 -1.328465 -1.286646 14 6 0 0.742043 1.188254 -0.246684 15 1 0 1.219813 2.103071 0.087330 16 1 0 0.750401 1.186547 -1.330650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316278 2.073565 0.000000 4 H 2.093366 2.419956 1.073840 0.000000 5 H 2.090734 3.040717 1.072831 1.822986 0.000000 6 C 1.507903 2.205928 2.493476 3.478426 2.743087 7 H 2.141396 2.427110 3.320263 4.208003 3.699320 8 H 2.141730 3.045280 2.682653 3.742595 2.535921 9 C 3.018257 3.750653 3.226855 4.056929 3.041998 10 H 3.750655 4.614244 3.805832 4.691088 3.329550 11 C 3.226854 3.805830 3.124486 3.652236 3.063598 12 H 4.056929 4.691086 3.652238 4.039586 3.380297 13 H 3.041996 3.329545 3.063595 3.380292 3.349461 14 C 2.528220 3.061971 3.328142 4.240794 3.460852 15 H 3.452405 3.972274 4.285670 5.252684 4.297524 16 H 2.741344 2.899158 3.677732 4.415806 4.061831 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.084000 1.752437 0.000000 9 C 2.528221 3.452406 2.741345 0.000000 10 H 3.061973 3.972275 2.899162 1.076284 0.000000 11 C 3.328143 4.285670 3.677732 1.316278 2.073565 12 H 4.240795 5.252685 4.415807 2.093366 2.419956 13 H 3.460851 4.297524 4.061830 2.090734 3.040717 14 C 1.564586 2.171315 2.171948 1.507903 2.205928 15 H 2.171315 2.447076 2.504198 2.141396 2.427109 16 H 2.171948 2.504197 3.055632 2.141730 3.045280 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 H 1.072831 1.822986 0.000000 14 C 2.493476 3.478427 2.743088 0.000000 15 H 3.320264 4.208003 3.699321 1.084768 0.000000 16 H 2.682654 3.742596 2.535923 1.084000 1.752437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7389208 3.1537104 2.1493122 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 225.2980077535 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.686068506 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= 4.91D-02 3.76D-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= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 2.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.001439059 0.000346905 0.000274057 2 1 -0.000019026 0.000147185 0.000011410 3 6 -0.005273067 0.000644300 0.000016416 4 1 -0.000589935 0.000222162 -0.000017782 5 1 -0.000558991 -0.000059633 0.000010408 6 6 0.000437626 -0.001015062 0.001097921 7 1 0.000055845 -0.000054430 0.000285405 8 1 0.000161076 -0.000233536 0.000050419 9 6 0.001438843 0.000347752 -0.000274016 10 1 0.000018926 0.000147192 -0.000011404 11 6 0.005272666 0.000647379 -0.000016437 12 1 0.000589796 0.000222491 0.000017783 13 1 0.000559033 -0.000059298 -0.000010414 14 6 -0.000436987 -0.001015311 -0.001097940 15 1 -0.000055812 -0.000054464 -0.000285409 16 1 -0.000160934 -0.000233631 -0.000050417 ------------------------------------------------------------------- Cartesian Forces: Max 0.005273067 RMS 0.001187095 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 = 0.009080053 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.59892 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488904 -0.011373 -0.284766 2 1 0 -1.936770 0.107722 -1.256244 3 6 0 -1.554294 -1.174649 0.327582 4 1 0 -2.053691 -2.019233 -0.108678 5 1 0 -1.105217 -1.333010 1.289152 6 6 0 -0.740289 1.182406 0.252451 7 1 0 -1.218718 2.101118 -0.070073 8 1 0 -0.740747 1.171541 1.336442 9 6 0 1.488911 -0.010515 0.284766 10 1 0 1.936711 0.108851 1.256241 11 6 0 1.554967 -1.173762 -0.327565 12 1 0 2.054849 -2.018053 0.108706 13 1 0 1.105979 -1.332395 -1.289132 14 6 0 0.739610 1.182827 -0.252467 15 1 0 1.217513 2.101818 0.070043 16 1 0 0.740074 1.171947 -1.336459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316228 2.073467 0.000000 4 H 2.093202 2.419610 1.073798 0.000000 5 H 2.090732 3.040761 1.073017 1.823303 0.000000 6 C 1.508024 2.205147 2.494786 3.479358 2.745039 7 H 2.140493 2.428215 3.316834 4.204279 3.695079 8 H 2.141808 3.047000 2.680348 3.740753 2.531373 9 C 3.031790 3.758189 3.258549 4.091427 3.080143 10 H 3.758190 4.616973 3.833653 4.723881 3.366507 11 C 3.258548 3.833651 3.177534 3.712835 3.117004 12 H 4.091427 4.723879 3.712836 4.114287 3.442202 13 H 3.080141 3.366503 3.117002 3.442199 3.396606 14 C 2.528524 3.053921 3.340082 4.251635 3.479858 15 H 3.451978 3.960424 4.299357 5.264577 4.321960 16 H 2.733980 2.881755 3.679629 4.415451 4.071086 6 7 8 9 10 6 C 0.000000 7 H 1.084872 0.000000 8 H 1.084046 1.752385 0.000000 9 C 2.528524 3.451979 2.733981 0.000000 10 H 3.053922 3.960425 2.881757 1.076353 0.000000 11 C 3.340082 4.299357 3.679629 1.316228 2.073467 12 H 4.251635 5.264577 4.415451 2.093202 2.419610 13 H 3.479857 4.321959 4.071085 2.090732 3.040761 14 C 1.563663 2.170616 2.171686 1.508024 2.205147 15 H 2.170616 2.440257 2.510769 2.140493 2.428215 16 H 2.171685 2.510769 3.055689 2.141808 3.046999 11 12 13 14 15 11 C 0.000000 12 H 1.073798 0.000000 13 H 1.073017 1.823303 0.000000 14 C 2.494786 3.479358 2.745040 0.000000 15 H 3.316834 4.204279 3.695080 1.084872 0.000000 16 H 2.680349 3.740754 2.531375 1.084046 1.752385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7633266 3.0968348 2.1289462 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 224.8722528822 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.686862210 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= 4.89D-02 3.64D-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= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-08 3.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-15 9.34D-09. 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 -0.001206265 0.000287223 0.000273013 2 1 0.000006550 0.000123828 0.000012763 3 6 -0.004585022 0.000621677 -0.000018559 4 1 -0.000499808 0.000199841 -0.000027620 5 1 -0.000508052 -0.000043431 0.000004798 6 6 0.000401180 -0.000916145 0.001035639 7 1 0.000055059 -0.000059179 0.000268191 8 1 0.000149348 -0.000215602 0.000035876 9 6 0.001206087 0.000287924 -0.000272991 10 1 -0.000006631 0.000123821 -0.000012760 11 6 0.004584651 0.000624336 0.000018543 12 1 0.000499688 0.000200122 0.000027620 13 1 0.000508082 -0.000043132 -0.000004801 14 6 -0.000400623 -0.000916380 -0.001035645 15 1 -0.000055024 -0.000059213 -0.000268192 16 1 -0.000149220 -0.000215689 -0.000035874 ------------------------------------------------------------------- Cartesian Forces: Max 0.004585022 RMS 0.001036997 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 = 0.010819917 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.91327 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495680 -0.008962 -0.283496 2 1 0 -1.936431 0.116808 -1.257461 3 6 0 -1.581186 -1.171426 0.327803 4 1 0 -2.089963 -2.008509 -0.111972 5 1 0 -1.139775 -1.336546 1.291973 6 6 0 -0.737745 1.176797 0.258558 7 1 0 -1.216348 2.099672 -0.051920 8 1 0 -0.729883 1.156299 1.342424 9 6 0 1.495686 -0.008100 0.283496 10 1 0 1.936366 0.117937 1.257458 11 6 0 1.581857 -1.170524 -0.327786 12 1 0 2.091115 -2.007308 0.112000 13 1 0 1.140539 -1.335911 -1.291953 14 6 0 0.737070 1.177216 -0.258575 15 1 0 1.215143 2.100370 0.051890 16 1 0 0.729219 1.156699 -1.342440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076424 0.000000 3 C 1.316176 2.073356 0.000000 4 H 2.093031 2.419233 1.073761 0.000000 5 H 2.090753 3.040808 1.073188 1.823582 0.000000 6 C 1.508082 2.204255 2.496065 3.480224 2.747083 7 H 2.139624 2.429732 3.313213 4.200471 3.690461 8 H 2.141937 3.048885 2.678148 3.739130 2.526822 9 C 3.044627 3.764250 3.289747 4.124913 3.118885 10 H 3.764251 4.617725 3.860038 4.754833 3.402845 11 C 3.289746 3.860036 3.230269 3.772407 3.171508 12 H 4.124912 4.754831 3.772408 4.187072 3.504412 13 H 3.118883 3.402842 3.171506 3.504410 3.446230 14 C 2.528402 3.044643 3.351757 4.261743 3.499392 15 H 3.451134 3.947321 4.312799 5.275743 4.346934 16 H 2.725859 2.862567 3.680740 4.413658 4.080385 6 7 8 9 10 6 C 0.000000 7 H 1.084968 0.000000 8 H 1.084088 1.752368 0.000000 9 C 2.528402 3.451135 2.725859 0.000000 10 H 3.044644 3.947321 2.862568 1.076424 0.000000 11 C 3.351756 4.312799 3.680740 1.316176 2.073356 12 H 4.261743 5.275742 4.413658 2.093031 2.419233 13 H 3.499391 4.346933 4.080383 2.090753 3.040808 14 C 1.562853 2.170132 2.171540 1.508082 2.204255 15 H 2.170132 2.433706 2.517910 2.139624 2.429732 16 H 2.171540 2.517910 3.055728 2.141937 3.048885 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.073188 1.823582 0.000000 14 C 2.496065 3.480224 2.747083 0.000000 15 H 3.313213 4.200471 3.690462 1.084968 0.000000 16 H 2.678149 3.739130 2.526823 1.084088 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): 4.7890008 3.0419683 2.1092627 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 224.4672512202 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.687556365 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= 4.87D-02 3.55D-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= 1.62D-03 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-15 9.41D-09. 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 -0.001009741 0.000223537 0.000264529 2 1 0.000024084 0.000101022 0.000015684 3 6 -0.003976278 0.000599066 -0.000030532 4 1 -0.000423267 0.000180053 -0.000030695 5 1 -0.000458418 -0.000028026 -0.000001153 6 6 0.000360481 -0.000819419 0.000945177 7 1 0.000054302 -0.000062993 0.000244830 8 1 0.000134015 -0.000194758 0.000020941 9 6 0.001009603 0.000224116 -0.000264517 10 1 -0.000024149 0.000101006 -0.000015683 11 6 0.003975930 0.000601362 0.000030519 12 1 0.000423161 0.000180292 0.000030694 13 1 0.000458438 -0.000027758 0.000001152 14 6 -0.000359996 -0.000819635 -0.000945177 15 1 -0.000054265 -0.000063028 -0.000244830 16 1 -0.000133901 -0.000194836 -0.000020938 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976278 RMS 0.000902832 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 = 0.012984768 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.22763 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502160 -0.006623 -0.282139 2 1 0 -1.934924 0.125487 -1.258920 3 6 0 -1.607979 -1.167943 0.328035 4 1 0 -2.125454 -1.997555 -0.115649 5 1 0 -1.175215 -1.339532 1.295164 6 6 0 -0.735137 1.171024 0.264821 7 1 0 -1.213875 2.097985 -0.033337 8 1 0 -0.718774 1.140647 1.348395 9 6 0 1.502164 -0.005757 0.282139 10 1 0 1.934854 0.126615 1.258918 11 6 0 1.608648 -1.167026 -0.328019 12 1 0 2.126599 -1.996334 0.115677 13 1 0 1.175981 -1.338877 -1.295144 14 6 0 0.734466 1.171442 -0.264838 15 1 0 1.212672 2.098682 0.033308 16 1 0 0.718119 1.141041 -1.348411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316121 2.073230 0.000000 4 H 2.092850 2.418818 1.073727 0.000000 5 H 2.090795 3.040853 1.073343 1.823826 0.000000 6 C 1.508092 2.203276 2.497322 3.481038 2.749212 7 H 2.138781 2.431607 3.309410 4.196570 3.685503 8 H 2.142094 3.050847 2.676081 3.737711 2.522392 9 C 3.056857 3.769040 3.320508 4.157535 3.158090 10 H 3.769041 4.616784 3.885111 4.784101 3.438521 11 C 3.320507 3.885109 3.282849 3.831239 3.227131 12 H 4.157535 4.784100 3.831240 4.258340 3.567149 13 H 3.158088 3.438518 3.227130 3.567147 3.498260 14 C 2.527969 3.034446 3.363223 4.271292 3.519300 15 H 3.449946 3.933282 4.325942 5.286248 4.372139 16 H 2.717298 2.842182 3.681387 4.410940 4.089798 6 7 8 9 10 6 C 0.000000 7 H 1.085056 0.000000 8 H 1.084123 1.752371 0.000000 9 C 2.527969 3.449946 2.717298 0.000000 10 H 3.034447 3.933283 2.842183 1.076494 0.000000 11 C 3.363222 4.325941 3.681387 1.316121 2.073230 12 H 4.271291 5.286248 4.410940 2.092850 2.418817 13 H 3.519299 4.372138 4.089797 2.090795 3.040853 14 C 1.562137 2.169817 2.171491 1.508092 2.203276 15 H 2.169817 2.427462 2.525424 2.138782 2.431607 16 H 2.171491 2.525424 3.055720 2.142094 3.050847 11 12 13 14 15 11 C 0.000000 12 H 1.073727 0.000000 13 H 1.073343 1.823826 0.000000 14 C 2.497322 3.481038 2.749212 0.000000 15 H 3.309411 4.196570 3.685504 1.085056 0.000000 16 H 2.676082 3.737711 2.522393 1.084123 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): 4.8160167 2.9888125 2.0901366 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 224.0798651874 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 -0.000028 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) = -231.688160423 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= 4.85D-02 3.47D-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= 1.58D-03 9.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 1.67D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-15 9.42D-09. 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 -0.000846380 0.000157337 0.000249221 2 1 0.000034753 0.000078885 0.000019152 3 6 -0.003434949 0.000576538 -0.000024176 4 1 -0.000357812 0.000162129 -0.000028535 5 1 -0.000410078 -0.000013365 -0.000006629 6 6 0.000315053 -0.000725990 0.000832573 7 1 0.000052925 -0.000065107 0.000216420 8 1 0.000115915 -0.000171720 0.000007157 9 6 0.000846283 0.000157818 -0.000249215 10 1 -0.000034802 0.000078863 -0.000019153 11 6 0.003434619 0.000578515 0.000024165 12 1 0.000357719 0.000162333 0.000028533 13 1 0.000410088 -0.000013128 0.000006629 14 6 -0.000314630 -0.000726182 -0.000832568 15 1 -0.000052887 -0.000065141 -0.000216420 16 1 -0.000115815 -0.000171787 -0.000007154 ------------------------------------------------------------------- Cartesian Forces: Max 0.003434949 RMS 0.000782164 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 = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015499575 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.54199 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508396 -0.004430 -0.280741 2 1 0 -1.932443 0.133555 -1.260605 3 6 0 -1.634747 -1.164164 0.328419 4 1 0 -2.160378 -1.986374 -0.119361 5 1 0 -1.211469 -1.341795 1.298805 6 6 0 -0.732523 1.165106 0.271051 7 1 0 -1.211280 2.096016 -0.014815 8 1 0 -0.707742 1.124851 1.354171 9 6 0 1.508399 -0.003560 0.280741 10 1 0 1.932368 0.134682 1.260603 11 6 0 1.635414 -1.163231 -0.328402 12 1 0 2.161517 -1.985133 0.119390 13 1 0 1.212237 -1.341119 -1.298785 14 6 0 0.731854 1.165522 -0.271068 15 1 0 1.210078 2.096711 0.014785 16 1 0 0.707097 1.125238 -1.354187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076564 0.000000 3 C 1.316064 2.073088 0.000000 4 H 2.092660 2.418365 1.073697 0.000000 5 H 2.090855 3.040895 1.073483 1.824035 0.000000 6 C 1.508068 2.202244 2.498559 3.481813 2.751403 7 H 2.137958 2.433787 3.305435 4.192567 3.680236 8 H 2.142256 3.052805 2.674153 3.736465 2.518164 9 C 3.068601 3.772790 3.350916 4.189457 3.197657 10 H 3.772790 4.614461 3.908999 4.811834 3.473493 11 C 3.350915 3.908997 3.335470 3.889640 3.283966 12 H 4.189457 4.811833 3.889640 4.328485 3.630694 13 H 3.197655 3.473491 3.283965 3.630693 3.552722 14 C 2.527371 3.023677 3.374555 4.280476 3.539442 15 H 3.448511 3.918678 4.338743 5.296182 4.397262 16 H 2.708661 2.821235 3.681950 4.407872 4.099453 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084151 1.752380 0.000000 9 C 2.527371 3.448511 2.708661 0.000000 10 H 3.023678 3.918679 2.821236 1.076564 0.000000 11 C 3.374555 4.338743 3.681950 1.316064 2.073088 12 H 4.280475 5.296182 4.407872 2.092660 2.418365 13 H 3.539441 4.397261 4.099452 2.090855 3.040895 14 C 1.561504 2.169621 2.171519 1.508068 2.202244 15 H 2.169621 2.421539 2.533081 2.137958 2.433787 16 H 2.171519 2.533081 3.055647 2.142256 3.052805 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 H 1.073483 1.824035 0.000000 14 C 2.498559 3.481813 2.751403 0.000000 15 H 3.305436 4.192568 3.680237 1.085136 0.000000 16 H 2.674154 3.736466 2.518165 1.084151 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): 4.8444723 2.9370354 2.0714253 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 223.7063638680 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.688682383 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= 4.83D-02 3.38D-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= 1.53D-03 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-15 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000710202 0.000089960 0.000228150 2 1 0.000040273 0.000057492 0.000022347 3 6 -0.002950782 0.000554294 -0.000004183 4 1 -0.000301329 0.000145393 -0.000022803 5 1 -0.000363402 0.000000617 -0.000011068 6 6 0.000265913 -0.000636471 0.000705624 7 1 0.000050359 -0.000064963 0.000184552 8 1 0.000096194 -0.000147424 -0.000004154 9 6 0.000710145 0.000090361 -0.000228146 10 1 -0.000040309 0.000057467 -0.000022347 11 6 0.002950466 0.000555989 0.000004173 12 1 0.000301245 0.000145565 0.000022801 13 1 0.000363404 0.000000827 0.000011068 14 6 -0.000265546 -0.000636635 -0.000705618 15 1 -0.000050321 -0.000064994 -0.000184551 16 1 -0.000096109 -0.000147479 0.000004156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002950782 RMS 0.000673130 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 = 0.018304005 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.85635 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514431 -0.002468 -0.279360 2 1 0 -1.929114 0.140758 -1.262548 3 6 0 -1.661567 -1.160041 0.329118 4 1 0 -2.194913 -1.974984 -0.122738 5 1 0 -1.248528 -1.343104 1.303038 6 6 0 -0.729972 1.159067 0.277051 7 1 0 -1.208566 2.093730 0.003127 8 1 0 -0.697133 1.109194 1.359579 9 6 0 1.514432 -0.001595 0.279360 10 1 0 1.929034 0.141883 1.262545 11 6 0 1.662232 -1.159093 -0.329101 12 1 0 2.196045 -1.973724 0.122766 13 1 0 1.249297 -1.342407 -1.303019 14 6 0 0.729307 1.159482 -0.277068 15 1 0 1.207365 2.094423 -0.003156 16 1 0 0.696497 1.109575 -1.359595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072935 0.000000 4 H 2.092465 2.417888 1.073669 0.000000 5 H 2.090931 3.040934 1.073608 1.824214 0.000000 6 C 1.508023 2.201195 2.499768 3.482551 2.753618 7 H 2.137148 2.436231 3.301289 4.188456 3.674670 8 H 2.142403 3.054701 2.672342 3.735341 2.514161 9 C 3.079964 3.775679 3.381042 4.220804 3.237516 10 H 3.775680 4.611009 3.931757 4.838086 3.507667 11 C 3.381041 3.931755 3.388347 3.947890 3.342194 12 H 4.220804 4.838085 3.947890 4.397816 3.695376 13 H 3.237515 3.507665 3.342193 3.695375 3.609801 14 C 2.526755 3.012669 3.385842 4.289494 3.559706 15 H 3.446942 3.903893 4.351174 5.305646 4.422008 16 H 2.700324 2.800332 3.682849 4.405062 4.109547 6 7 8 9 10 6 C 0.000000 7 H 1.085211 0.000000 8 H 1.084174 1.752381 0.000000 9 C 2.526755 3.446942 2.700324 0.000000 10 H 3.012669 3.903893 2.800332 1.076631 0.000000 11 C 3.385842 4.351174 3.682848 1.316005 2.072935 12 H 4.289494 5.305645 4.405062 2.092465 2.417888 13 H 3.559705 4.422007 4.109546 2.090931 3.040934 14 C 1.560944 2.169489 2.171606 1.508023 2.201195 15 H 2.169489 2.415939 2.540637 2.137148 2.436231 16 H 2.171606 2.540637 3.055505 2.142403 3.054701 11 12 13 14 15 11 C 0.000000 12 H 1.073669 0.000000 13 H 1.073608 1.824214 0.000000 14 C 2.499768 3.482551 2.753618 0.000000 15 H 3.301289 4.188456 3.674670 1.085211 0.000000 16 H 2.672343 3.735341 2.514161 1.084174 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): 4.8744678 2.8863335 2.0529982 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 223.3431082309 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.689129399 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= 4.81D-02 3.31D-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 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.64D-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 -0.000594159 0.000022488 0.000202875 2 1 0.000042633 0.000036843 0.000024918 3 6 -0.002515581 0.000532852 0.000024719 4 1 -0.000252151 0.000129227 -0.000015174 5 1 -0.000319093 0.000014024 -0.000014361 6 6 0.000215136 -0.000551198 0.000572989 7 1 0.000046234 -0.000062285 0.000151103 8 1 0.000076153 -0.000122888 -0.000012086 9 6 0.000594142 0.000022822 -0.000202873 10 1 -0.000042655 0.000036818 -0.000024918 11 6 0.002515279 0.000534295 -0.000024727 12 1 0.000252077 0.000129372 0.000015172 13 1 0.000319087 0.000014208 0.000014361 14 6 -0.000214820 -0.000551331 -0.000572983 15 1 -0.000046198 -0.000062314 -0.000151103 16 1 -0.000076082 -0.000122932 0.000012088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515581 RMS 0.000574537 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 = 0.021416993 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 8.17071 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520266 -0.000844 -0.278067 2 1 0 -1.924928 0.146764 -1.264847 3 6 0 -1.688506 -1.155520 0.330322 4 1 0 -2.229157 -1.963433 -0.125395 5 1 0 -1.286457 -1.343161 1.308088 6 6 0 -0.727564 1.152940 0.282623 7 1 0 -1.205771 2.091105 0.019949 8 1 0 -0.687300 1.093979 1.364461 9 6 0 1.520266 0.000032 0.278067 10 1 0 1.924844 0.147887 1.264845 11 6 0 1.689168 -1.154556 -0.330306 12 1 0 2.230282 -1.962153 0.125423 13 1 0 1.287226 -1.342442 -1.308069 14 6 0 0.726902 1.153353 -0.282640 15 1 0 1.204572 2.091796 -0.019978 16 1 0 0.686673 1.094354 -1.364477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076697 0.000000 3 C 1.315948 2.072777 0.000000 4 H 2.092270 2.417404 1.073642 0.000000 5 H 2.091021 3.040974 1.073722 1.824362 0.000000 6 C 1.507968 2.200167 2.500934 3.483252 2.755805 7 H 2.136346 2.438924 3.296959 4.184224 3.668787 8 H 2.142514 3.056501 2.670599 3.734269 2.510342 9 C 3.090974 3.777761 3.410902 4.251606 3.277622 10 H 3.777761 4.606527 3.953290 4.862732 3.540840 11 C 3.410901 3.953289 3.441673 4.006188 3.402095 12 H 4.251605 4.862731 4.006188 4.466487 3.761555 13 H 3.277621 3.540838 3.402094 3.761555 3.669893 14 C 2.526253 3.001692 3.397178 4.298531 3.580030 15 H 3.445358 3.889295 4.363218 5.314743 4.446112 16 H 2.692642 2.779984 3.684528 4.403118 4.120354 6 7 8 9 10 6 C 0.000000 7 H 1.085281 0.000000 8 H 1.084191 1.752366 0.000000 9 C 2.526253 3.445358 2.692642 0.000000 10 H 3.001693 3.889295 2.779984 1.076697 0.000000 11 C 3.397177 4.363218 3.684528 1.315948 2.072777 12 H 4.298531 5.314743 4.403118 2.092270 2.417404 13 H 3.580029 4.446112 4.120354 2.091021 3.040974 14 C 1.560447 2.169370 2.171735 1.507968 2.200167 15 H 2.169370 2.410673 2.547840 2.136346 2.438924 16 H 2.171735 2.547840 3.055307 2.142514 3.056501 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.073722 1.824362 0.000000 14 C 2.500934 3.483252 2.755805 0.000000 15 H 3.296959 4.184224 3.668787 1.085281 0.000000 16 H 2.670599 3.734269 2.510343 1.084191 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): 4.9060749 2.8364929 2.0347675 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 222.9872694887 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.689508330 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= 4.79D-02 3.31D-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= 1.43D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-15 8.89D-09. 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 -0.000491922 -0.000044416 0.000175507 2 1 0.000043737 0.000016876 0.000027168 3 6 -0.002123473 0.000513118 0.000057894 4 1 -0.000209118 0.000113181 -0.000007179 5 1 -0.000278079 0.000027049 -0.000017110 6 6 0.000165424 -0.000470460 0.000443007 7 1 0.000040434 -0.000057071 0.000117957 8 1 0.000057064 -0.000099071 -0.000016225 9 6 0.000491944 -0.000044140 -0.000175504 10 1 -0.000043748 0.000016850 -0.000027169 11 6 0.002123182 0.000514336 -0.000057902 12 1 0.000209053 0.000113300 0.000007178 13 1 0.000278065 0.000027209 0.000017110 14 6 -0.000165155 -0.000470563 -0.000443002 15 1 -0.000040401 -0.000057096 -0.000117957 16 1 -0.000057007 -0.000099104 0.000016227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123473 RMS 0.000485864 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 = 0.025043038 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.48504 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525837 0.000310 -0.276945 2 1 0 -1.919688 0.151144 -1.267674 3 6 0 -1.715596 -1.150536 0.332250 4 1 0 -2.263089 -1.951809 -0.126946 5 1 0 -1.325402 -1.341580 1.314267 6 6 0 -0.725380 1.146778 0.287570 7 1 0 -1.202977 2.088128 0.035095 8 1 0 -0.678600 1.079539 1.368678 9 6 0 1.525836 0.001190 0.276945 10 1 0 1.919602 0.152263 1.267672 11 6 0 1.716255 -1.149557 -0.332234 12 1 0 2.264208 -1.950509 0.126974 13 1 0 1.326171 -1.340838 -1.314248 14 6 0 0.724722 1.147190 -0.287587 15 1 0 1.201779 2.088817 -0.035125 16 1 0 0.677981 1.079909 -1.368693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076761 0.000000 3 C 1.315894 2.072627 0.000000 4 H 2.092083 2.416939 1.073614 0.000000 5 H 2.091124 3.041023 1.073827 1.824481 0.000000 6 C 1.507912 2.199192 2.502035 3.483908 2.757909 7 H 2.135553 2.441883 3.292419 4.179854 3.662535 8 H 2.142573 3.058197 2.668854 3.733171 2.506617 9 C 3.101533 3.778886 3.440409 4.281739 3.317925 10 H 3.778886 4.600884 3.973281 4.885385 3.572645 11 C 3.440409 3.973280 3.495589 4.064595 3.464032 12 H 4.281739 4.885384 4.064595 4.534413 3.829590 13 H 3.317924 3.572643 3.464032 3.829590 3.733621 14 C 2.525957 2.990917 3.408650 4.307739 3.600406 15 H 3.443867 3.875218 4.374866 5.323570 4.469354 16 H 2.685937 2.760561 3.687452 4.402629 4.132242 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084206 1.752331 0.000000 9 C 2.525957 3.443867 2.685937 0.000000 10 H 2.990918 3.875218 2.760561 1.076761 0.000000 11 C 3.408650 4.374865 3.687452 1.315894 2.072627 12 H 4.307739 5.323570 4.402629 2.092083 2.416939 13 H 3.600405 4.469353 4.132242 2.091124 3.041023 14 C 1.560000 2.169219 2.171889 1.507912 2.199192 15 H 2.169219 2.405781 2.554433 2.135553 2.441882 16 H 2.171889 2.554433 3.055080 2.142573 3.058197 11 12 13 14 15 11 C 0.000000 12 H 1.073614 0.000000 13 H 1.073827 1.824481 0.000000 14 C 2.502035 3.483908 2.757908 0.000000 15 H 3.292419 4.179854 3.662535 1.085348 0.000000 16 H 2.668854 3.733171 2.506618 1.084206 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): 4.9392999 2.7874432 2.0167154 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 222.6374738142 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.689826156 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= 4.76D-02 3.31D-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= 1.37D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 2.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-12 1.40D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 8.47D-09. 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 -0.000399476 -0.000110494 0.000148461 2 1 0.000045130 -0.000002589 0.000030265 3 6 -0.001770899 0.000496491 0.000090996 4 1 -0.000171635 0.000096935 -0.000000079 5 1 -0.000241353 0.000039989 -0.000020748 6 6 0.000119456 -0.000394662 0.000322715 7 1 0.000033130 -0.000049570 0.000086760 8 1 0.000039986 -0.000076767 -0.000016673 9 6 0.000399536 -0.000110270 -0.000148458 10 1 -0.000045129 -0.000002615 -0.000030265 11 6 0.001770617 0.000497506 -0.000091003 12 1 0.000171579 0.000097033 0.000000078 13 1 0.000241331 0.000040128 0.000020747 14 6 -0.000119231 -0.000394737 -0.000322710 15 1 -0.000033102 -0.000049590 -0.000086759 16 1 -0.000039942 -0.000076790 0.000016674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770899 RMS 0.000407217 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 = 0.029784828 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.79934 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530997 0.000833 -0.276086 2 1 0 -1.912994 0.153347 -1.271259 3 6 0 -1.742810 -1.145024 0.335140 4 1 0 -2.296539 -1.940253 -0.127013 5 1 0 -1.365570 -1.337887 1.321961 6 6 0 -0.723505 1.140663 0.291697 7 1 0 -1.200311 2.084796 0.047983 8 1 0 -0.671388 1.066261 1.372106 9 6 0 1.530996 0.001715 0.276086 10 1 0 1.912907 0.154463 1.271257 11 6 0 1.743467 -1.144029 -0.335123 12 1 0 2.297651 -1.938933 0.127040 13 1 0 1.366336 -1.337123 -1.321942 14 6 0 0.722851 1.141074 -0.291713 15 1 0 1.199116 2.085484 -0.048012 16 1 0 0.670777 1.066627 -1.372121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315846 2.072498 0.000000 4 H 2.091910 2.416520 1.073586 0.000000 5 H 2.091242 3.041093 1.073929 1.824575 0.000000 6 C 1.507858 2.198297 2.503046 3.484508 2.759874 7 H 2.134778 2.445161 3.287629 4.175327 3.655830 8 H 2.142569 3.059800 2.667026 3.731970 2.502865 9 C 3.111381 3.778669 3.469338 4.310887 3.358345 10 H 3.778670 4.593682 3.991147 4.905346 3.602512 11 C 3.469337 3.991146 3.550124 4.122975 3.528402 12 H 4.310887 4.905345 4.122975 4.601209 3.899779 13 H 3.358344 3.602510 3.528401 3.899779 3.801781 14 C 2.525910 2.980402 3.420333 4.317223 3.620869 15 H 3.442572 3.861957 4.386105 5.332203 4.491537 16 H 2.680488 2.742285 3.692092 4.404155 4.145658 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752277 0.000000 9 C 2.525910 3.442572 2.680488 0.000000 10 H 2.980402 3.861958 2.742285 1.076825 0.000000 11 C 3.420332 4.386105 3.692092 1.315846 2.072498 12 H 4.317223 5.332203 4.404155 2.091910 2.416520 13 H 3.620869 4.491537 4.145657 2.091242 3.041093 14 C 1.559587 2.168999 2.172048 1.507858 2.198297 15 H 2.168999 2.401347 2.560144 2.134778 2.445161 16 H 2.172048 2.560144 3.054864 2.142569 3.059800 11 12 13 14 15 11 C 0.000000 12 H 1.073586 0.000000 13 H 1.073929 1.824575 0.000000 14 C 2.503046 3.484508 2.759874 0.000000 15 H 3.287629 4.175327 3.655830 1.085416 0.000000 16 H 2.667026 3.731970 2.502865 1.084222 1.752277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9740373 2.7393010 1.9989132 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 222.2942670295 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.690090258 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= 4.73D-02 3.31D-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 8.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-12 1.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-15 7.95D-09. 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 -0.000315986 -0.000175754 0.000124125 2 1 0.000047829 -0.000021808 0.000036333 3 6 -0.001456371 0.000484687 0.000120317 4 1 -0.000139570 0.000080384 0.000005326 5 1 -0.000209862 0.000053271 -0.000027692 6 6 0.000079454 -0.000324478 0.000217115 7 1 0.000024778 -0.000040275 0.000058769 8 1 0.000025622 -0.000056580 -0.000014040 9 6 0.000316085 -0.000175577 -0.000124122 10 1 -0.000047818 -0.000021836 -0.000036334 11 6 0.001456095 0.000485522 -0.000120324 12 1 0.000139524 0.000080464 -0.000005327 13 1 0.000209832 0.000053392 0.000027692 14 6 -0.000079269 -0.000324528 -0.000217111 15 1 -0.000024755 -0.000040290 -0.000058769 16 1 -0.000025589 -0.000056595 0.000014041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456371 RMS 0.000339285 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 = 0.037043273 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 9.11358 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535518 0.000533 -0.275578 2 1 0 -1.904286 0.152728 -1.275851 3 6 0 -1.770032 -1.138926 0.339224 4 1 0 -2.329158 -1.928970 -0.125246 5 1 0 -1.407149 -1.331550 1.331573 6 6 0 -0.722024 1.134714 0.294809 7 1 0 -1.197946 2.081129 0.057998 8 1 0 -0.666016 1.054599 1.374634 9 6 0 1.535518 0.001418 0.275578 10 1 0 1.904199 0.153838 1.275849 11 6 0 1.770685 -1.137915 -0.339208 12 1 0 2.330264 -1.927632 0.125273 13 1 0 1.407912 -1.330762 -1.331554 14 6 0 0.721374 1.135124 -0.294825 15 1 0 1.196752 2.081815 -0.058027 16 1 0 0.665411 1.054961 -1.374649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.315806 2.072404 0.000000 4 H 2.091757 2.416169 1.073557 0.000000 5 H 2.091377 3.041198 1.074032 1.824646 0.000000 6 C 1.507806 2.197501 2.503943 3.485037 2.761654 7 H 2.134035 2.448837 3.282548 4.170625 3.648580 8 H 2.142496 3.061332 2.665047 3.730599 2.498967 9 C 3.120102 3.776517 3.497298 4.338523 3.398708 10 H 3.776517 4.584292 4.006055 4.921633 3.629670 11 C 3.497298 4.006054 3.605129 4.180941 3.595502 12 H 4.338522 4.921632 4.180941 4.666153 3.972245 13 H 3.398707 3.629669 3.595501 3.972245 3.875153 14 C 2.526109 2.970118 3.432262 4.327028 3.641463 15 H 3.441564 3.849794 4.396907 5.340689 4.512466 16 H 2.676539 2.725276 3.698903 4.408208 4.161079 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084240 1.752211 0.000000 9 C 2.526109 3.441564 2.676539 0.000000 10 H 2.970118 3.849794 2.725276 1.076893 0.000000 11 C 3.432262 4.396907 3.698903 1.315806 2.072404 12 H 4.327028 5.340689 4.408208 2.091757 2.416169 13 H 3.641463 4.512466 4.161078 2.091377 3.041198 14 C 1.559188 2.168686 2.172194 1.507806 2.197501 15 H 2.168686 2.397507 2.564682 2.134035 2.448837 16 H 2.172194 2.564682 3.054710 2.142496 3.061332 11 12 13 14 15 11 C 0.000000 12 H 1.073557 0.000000 13 H 1.074032 1.824646 0.000000 14 C 2.503943 3.485037 2.761654 0.000000 15 H 3.282548 4.170626 3.648580 1.085487 0.000000 16 H 2.665047 3.730599 2.498968 1.084240 1.752211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0100234 2.6923983 1.9815289 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 221.9603209788 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 0.000069 0.000000 Rot= 1.000000 0.000000 0.000145 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) = -231.690308546 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= 4.70D-02 3.31D-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 7.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-10 2.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-12 1.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000243563 -0.000239790 0.000104329 2 1 0.000052399 -0.000041009 0.000048352 3 6 -0.001180011 0.000479126 0.000143202 4 1 -0.000112963 0.000063723 0.000008849 5 1 -0.000184435 0.000067350 -0.000041156 6 6 0.000046805 -0.000260816 0.000129103 7 1 0.000016183 -0.000030060 0.000034869 8 1 0.000014248 -0.000038975 -0.000009531 9 6 0.000243699 -0.000239655 -0.000104325 10 1 -0.000052377 -0.000041041 -0.000048352 11 6 0.001179738 0.000479802 -0.000143208 12 1 0.000112926 0.000063787 -0.000008850 13 1 0.000184397 0.000067457 0.000041156 14 6 -0.000046656 -0.000260846 -0.000129099 15 1 -0.000016166 -0.000030070 -0.000034869 16 1 -0.000014226 -0.000038983 0.000009532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180011 RMS 0.000283225 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 = 0.049474089 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 9.42774 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539129 -0.000777 -0.275486 2 1 0 -1.892976 0.148629 -1.281632 3 6 0 -1.797026 -1.132212 0.344682 4 1 0 -2.360446 -1.918221 -0.121375 5 1 0 -1.450190 -1.322064 1.343401 6 6 0 -0.721012 1.129081 0.296735 7 1 0 -1.196072 2.077165 0.064554 8 1 0 -0.662789 1.045044 1.376171 9 6 0 1.539130 0.000109 0.275486 10 1 0 1.892890 0.149733 1.281630 11 6 0 1.797675 -1.131186 -0.344666 12 1 0 2.361545 -1.916865 0.121402 13 1 0 1.450948 -1.321252 -1.343382 14 6 0 0.720365 1.129490 -0.296751 15 1 0 1.194880 2.077850 -0.064583 16 1 0 0.662190 1.045405 -1.376186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076968 0.000000 3 C 1.315776 2.072356 0.000000 4 H 2.091626 2.415904 1.073527 0.000000 5 H 2.091532 3.041348 1.074140 1.824702 0.000000 6 C 1.507757 2.196822 2.504706 3.485485 2.763209 7 H 2.133345 2.452987 3.277151 4.165747 3.640712 8 H 2.142355 3.062815 2.662876 3.729024 2.494850 9 C 3.127179 3.771740 3.523759 4.363963 3.438694 10 H 3.771740 4.571990 4.017056 4.933125 3.653244 11 C 3.523759 4.017055 3.660202 4.237836 3.665329 12 H 4.363963 4.933125 4.237836 4.728228 4.046776 13 H 3.438694 3.653243 3.665328 4.046776 3.954163 14 C 2.526513 2.960005 3.444415 4.337130 3.662175 15 H 3.440927 3.839004 4.407210 5.349032 4.531913 16 H 2.674293 2.709616 3.708254 4.415195 4.178900 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752142 0.000000 9 C 2.526513 3.440927 2.674293 0.000000 10 H 2.960005 3.839005 2.709616 1.076968 0.000000 11 C 3.444414 4.407210 3.708253 1.315776 2.072356 12 H 4.337130 5.349032 4.415195 2.091626 2.415904 13 H 3.662175 4.531913 4.178900 2.091532 3.041348 14 C 1.558779 2.168261 2.172306 1.507757 2.196822 15 H 2.168261 2.394437 2.567761 2.133345 2.452987 16 H 2.172306 2.567761 3.054674 2.142355 3.062815 11 12 13 14 15 11 C 0.000000 12 H 1.073527 0.000000 13 H 1.074140 1.824702 0.000000 14 C 2.504706 3.485485 2.763209 0.000000 15 H 3.277151 4.165747 3.640713 1.085565 0.000000 16 H 2.662876 3.729024 2.494850 1.084267 1.752142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0468131 2.6472718 1.9648138 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 221.6402188345 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.690489363 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= 4.66D-02 3.31D-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= 1.18D-03 7.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 5.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-12 1.21D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 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 -0.000185671 -0.000300894 0.000089824 2 1 0.000058960 -0.000060065 0.000069408 3 6 -0.000942935 0.000479870 0.000158457 4 1 -0.000091661 0.000047642 0.000011066 5 1 -0.000165548 0.000082346 -0.000064339 6 6 0.000021928 -0.000204553 0.000059778 7 1 0.000008513 -0.000020382 0.000015686 8 1 0.000005691 -0.000024331 -0.000005085 9 6 0.000185843 -0.000300791 -0.000089819 10 1 -0.000058926 -0.000060100 -0.000069408 11 6 0.000942661 0.000480409 -0.000158464 12 1 0.000091633 0.000047694 -0.000011066 13 1 0.000165501 0.000082443 0.000064339 14 6 -0.000021811 -0.000204568 -0.000059775 15 1 -0.000008501 -0.000020387 -0.000015686 16 1 -0.000005677 -0.000024334 0.000005085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942935 RMS 0.000240303 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 = 0.070856136 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 9.74181 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541591 -0.003235 -0.275825 2 1 0 -1.878664 0.140580 -1.288610 3 6 0 -1.823458 -1.124908 0.351557 4 1 0 -2.389845 -1.908266 -0.115300 5 1 0 -1.494492 -1.309118 1.357476 6 6 0 -0.720514 1.123921 0.297370 7 1 0 -1.194851 2.072967 0.067242 8 1 0 -0.661886 1.038016 1.376675 9 6 0 1.541593 -0.002347 0.275825 10 1 0 1.878583 0.141676 1.288607 11 6 0 1.824103 -1.123867 -0.351541 12 1 0 2.390939 -1.906894 0.115327 13 1 0 1.495242 -1.308280 -1.357457 14 6 0 0.719869 1.124330 -0.297386 15 1 0 1.193662 2.073651 -0.067271 16 1 0 0.661291 1.038376 -1.376689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077049 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091518 2.415726 1.073499 0.000000 5 H 2.091702 3.041542 1.074256 1.824748 0.000000 6 C 1.507713 2.196270 2.505325 3.485846 2.764515 7 H 2.132730 2.457652 3.271450 4.160715 3.632215 8 H 2.142157 3.064258 2.660518 3.727252 2.490509 9 C 3.132146 3.763779 3.548161 4.386537 3.477848 10 H 3.763780 4.556199 4.023358 4.938896 3.672489 11 C 3.548161 4.023357 3.714707 4.292837 3.737395 12 H 4.386537 4.938896 4.292837 4.786343 4.122722 13 H 3.477848 3.672489 3.737395 4.122722 4.038486 14 C 2.527067 2.950027 3.456690 4.347426 3.682883 15 H 3.440720 3.829832 4.416923 5.357191 4.549637 16 H 2.673863 2.695397 3.720297 4.425294 4.199260 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752081 0.000000 9 C 2.527067 3.440720 2.673863 0.000000 10 H 2.950027 3.829832 2.695397 1.077049 0.000000 11 C 3.456690 4.416923 3.720297 1.315753 2.072354 12 H 4.347426 5.357190 4.425294 2.091518 2.415726 13 H 3.682882 4.549637 4.199260 2.091702 3.041542 14 C 1.558344 2.167722 2.172366 1.507713 2.196270 15 H 2.167722 2.392297 2.569159 2.132730 2.457652 16 H 2.172366 2.569159 3.054801 2.142157 3.064258 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.074256 1.824748 0.000000 14 C 2.505325 3.485846 2.764515 0.000000 15 H 3.271450 4.160715 3.632215 1.085653 0.000000 16 H 2.660518 3.727252 2.490509 1.084304 1.752081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0838493 2.6045545 1.9490438 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 221.3394400486 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 0.000208 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) = -231.690641052 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= 4.62D-02 3.31D-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= 1.10D-03 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-06 5.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.24D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 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 -0.000144585 -0.000355114 0.000080149 2 1 0.000067026 -0.000078054 0.000100670 3 6 -0.000746343 0.000484411 0.000166441 4 1 -0.000074928 0.000033377 0.000013094 5 1 -0.000152841 0.000097486 -0.000098237 6 6 0.000004209 -0.000156264 0.000008828 7 1 0.000003143 -0.000013222 0.000001612 8 1 -0.000000592 -0.000012917 -0.000003077 9 6 0.000144788 -0.000355035 -0.000080144 10 1 -0.000066982 -0.000078094 -0.000100670 11 6 0.000746065 0.000484838 -0.000166447 12 1 0.000074909 0.000033420 -0.000013094 13 1 0.000152785 0.000097575 0.000098236 14 6 -0.000004120 -0.000156267 -0.000008826 15 1 -0.000003135 -0.000013224 -0.000001612 16 1 0.000000599 -0.000012917 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746343 RMS 0.000210934 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 = 0.000000196 at pt 95 Maximum DWI gradient std dev = 0.103933563 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.05585 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542790 -0.006861 -0.276530 2 1 0 -1.861323 0.128502 -1.296543 3 6 0 -1.849001 -1.117091 0.359699 4 1 0 -2.416950 -1.899278 -0.107167 5 1 0 -1.539618 -1.292737 1.373459 6 6 0 -0.720518 1.119335 0.296738 7 1 0 -1.194355 2.068605 0.066032 8 1 0 -0.663249 1.033690 1.376187 9 6 0 1.542793 -0.005973 0.276530 10 1 0 1.861249 0.129588 1.296541 11 6 0 1.849642 -1.116036 -0.359683 12 1 0 2.418038 -1.897890 0.107194 13 1 0 1.540359 -1.291873 -1.373441 14 6 0 0.719876 1.119744 -0.296754 15 1 0 1.193168 2.069289 -0.066061 16 1 0 0.662656 1.034051 -1.376202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072389 0.000000 4 H 2.091430 2.415622 1.073473 0.000000 5 H 2.091877 3.041764 1.074374 1.824789 0.000000 6 C 1.507676 2.195844 2.505802 3.486122 2.765564 7 H 2.132209 2.462814 3.265496 4.155578 3.623147 8 H 2.141918 3.065654 2.658029 3.725333 2.486020 9 C 3.134757 3.752420 3.570122 4.405836 3.515719 10 H 3.752420 4.536699 4.024655 4.938591 3.687116 11 C 3.570122 4.024654 3.767953 4.345231 3.810786 12 H 4.405836 4.938591 4.345231 4.839738 4.199129 13 H 3.515719 3.687116 3.810786 4.199129 4.126951 14 C 2.527708 2.940192 3.468933 4.357765 3.703376 15 H 3.440954 3.822389 4.425956 5.365087 4.565474 16 H 2.675214 2.682692 3.734861 4.438338 4.221918 6 7 8 9 10 6 C 0.000000 7 H 1.085753 0.000000 8 H 1.084355 1.752036 0.000000 9 C 2.527708 3.440954 2.675214 0.000000 10 H 2.940192 3.822389 2.682692 1.077132 0.000000 11 C 3.468933 4.425956 3.734861 1.315737 2.072389 12 H 4.357765 5.365087 4.438338 2.091430 2.415622 13 H 3.703376 4.565474 4.221918 2.091877 3.041764 14 C 1.557873 2.167079 2.172366 1.507676 2.195844 15 H 2.167079 2.391175 2.568819 2.132209 2.462814 16 H 2.172366 2.568819 3.055106 2.141918 3.065654 11 12 13 14 15 11 C 0.000000 12 H 1.073473 0.000000 13 H 1.074374 1.824789 0.000000 14 C 2.505802 3.486122 2.765564 0.000000 15 H 3.265496 4.155578 3.623147 1.085753 0.000000 16 H 2.658029 3.725333 2.486020 1.084355 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): 5.1206644 2.5647450 1.9344171 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 221.0624734035 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 0.000238 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) = -231.690771211 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= 4.58D-02 3.31D-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= 1.02D-03 6.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.18D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 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 -0.000119423 -0.000397490 0.000074135 2 1 0.000075228 -0.000093259 0.000139385 3 6 -0.000590046 0.000488368 0.000168500 4 1 -0.000061649 0.000022255 0.000015919 5 1 -0.000144679 0.000110956 -0.000139671 6 6 -0.000007763 -0.000116194 -0.000025503 7 1 0.000000957 -0.000010138 -0.000007441 8 1 -0.000005259 -0.000004740 -0.000005113 9 6 0.000119650 -0.000397424 -0.000074129 10 1 -0.000075175 -0.000093305 -0.000139385 11 6 0.000589766 0.000488705 -0.000168507 12 1 0.000061636 0.000022290 -0.000015919 13 1 0.000144615 0.000111042 0.000139670 14 6 0.000007830 -0.000116190 0.000025504 15 1 -0.000000951 -0.000010138 0.000007441 16 1 0.000005261 -0.000004737 0.000005114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590046 RMS 0.000193470 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 = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.147145985 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.36991 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542785 -0.011551 -0.277471 2 1 0 -1.841307 0.112756 -1.304998 3 6 0 -1.873477 -1.108865 0.368805 4 1 0 -2.441684 -1.891264 -0.097342 5 1 0 -1.585085 -1.273291 1.390721 6 6 0 -0.720955 1.115332 0.295006 7 1 0 -1.194536 2.064129 0.061336 8 1 0 -0.666570 1.031904 1.374838 9 6 0 1.542791 -0.010663 0.277471 10 1 0 1.841243 0.113831 1.304997 11 6 0 1.874112 -1.107796 -0.368789 12 1 0 2.442768 -1.889862 0.097369 13 1 0 1.585815 -1.272402 -1.390703 14 6 0 0.720315 1.115742 -0.295022 15 1 0 1.193353 2.064813 -0.061365 16 1 0 0.665978 1.032266 -1.374853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.315723 2.072441 0.000000 4 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092042 3.041986 1.074485 1.824824 0.000000 6 C 1.507647 2.195532 2.506154 3.486326 2.766376 7 H 2.131787 2.468408 3.259354 4.150384 3.613609 8 H 2.141652 3.066980 2.655488 3.723339 2.481501 9 C 3.135082 3.737856 3.589607 4.421899 3.552065 10 H 3.737856 4.513674 4.021266 4.932587 3.697455 11 C 3.589607 4.021266 3.819486 4.394724 3.884496 12 H 4.421899 4.932587 4.394724 4.888331 4.275105 13 H 3.552065 3.697455 3.884496 4.275105 4.217929 14 C 2.528383 2.930519 3.480991 4.367997 3.723450 15 H 3.441575 3.816584 4.434266 5.372647 4.579433 16 H 2.678141 2.671490 3.751482 4.453833 4.246325 6 7 8 9 10 6 C 0.000000 7 H 1.085862 0.000000 8 H 1.084415 1.752007 0.000000 9 C 2.528383 3.441575 2.678141 0.000000 10 H 2.930519 3.816584 2.671490 1.077210 0.000000 11 C 3.480991 4.434266 3.751482 1.315723 2.072441 12 H 4.367997 5.372646 4.453833 2.091360 2.415571 13 H 3.723450 4.579433 4.246325 2.092042 3.041986 14 C 1.557368 2.166354 2.172306 1.507647 2.195532 15 H 2.166354 2.391040 2.566884 2.131787 2.468408 16 H 2.172306 2.566884 3.055566 2.141652 3.066980 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074485 1.824824 0.000000 14 C 2.506154 3.486326 2.766376 0.000000 15 H 3.259354 4.150384 3.613609 1.085862 0.000000 16 H 2.655488 3.723339 2.481501 1.084415 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): 5.1571116 2.5279809 1.9209629 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 220.8109681177 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 0.000223 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) = -231.690885954 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= 4.54D-02 3.33D-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= 9.45D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-12 1.23D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 290 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 -0.000106517 -0.000425216 0.000070825 2 1 0.000081690 -0.000104061 0.000179599 3 6 -0.000470903 0.000488297 0.000165996 4 1 -0.000050917 0.000014852 0.000019658 5 1 -0.000138586 0.000120807 -0.000182242 6 6 -0.000015584 -0.000084385 -0.000046342 7 1 0.000001654 -0.000011076 -0.000012257 8 1 -0.000008765 0.000000579 -0.000010767 9 6 0.000106761 -0.000425157 -0.000070819 10 1 -0.000081630 -0.000104110 -0.000179598 11 6 0.000470623 0.000488566 -0.000166003 12 1 0.000050908 0.000014881 -0.000019658 13 1 0.000138517 0.000120890 0.000182241 14 6 0.000015632 -0.000084376 0.000046343 15 1 -0.000001647 -0.000011077 0.000012257 16 1 0.000008765 0.000000585 0.000010767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488566 RMS 0.000184262 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 = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194314358 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 10.68406 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541766 -0.017121 -0.278487 2 1 0 -1.819177 0.093968 -1.313486 3 6 0 -1.896908 -1.100315 0.378520 4 1 0 -2.464304 -1.884079 -0.086282 5 1 0 -1.630545 -1.251324 1.408556 6 6 0 -0.721719 1.111831 0.292421 7 1 0 -1.195261 2.059557 0.053854 8 1 0 -0.671394 1.032235 1.372805 9 6 0 1.541776 -0.016233 0.278487 10 1 0 1.819123 0.095030 1.313485 11 6 0 1.897539 -1.099233 -0.378504 12 1 0 2.465384 -1.882664 0.086309 13 1 0 1.631262 -1.250409 -1.408539 14 6 0 0.721081 1.112240 -0.292437 15 1 0 1.194080 2.060242 -0.053883 16 1 0 0.670802 1.032600 -1.372820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077275 0.000000 3 C 1.315710 2.072496 0.000000 4 H 2.091303 2.415551 1.073436 0.000000 5 H 2.092188 3.042188 1.074583 1.824849 0.000000 6 C 1.507629 2.195312 2.506406 3.486473 2.766988 7 H 2.131457 2.474354 3.253077 4.145162 3.603696 8 H 2.141369 3.068209 2.652971 3.721337 2.477073 9 C 3.133441 3.720554 3.606908 4.435153 3.586938 10 H 3.720554 4.487561 4.013962 4.921785 3.704311 11 C 3.606908 4.013962 3.869226 4.441514 3.957789 12 H 4.435153 4.921785 4.441514 4.932709 4.350122 13 H 3.586938 3.704311 3.957789 4.350122 4.309920 14 C 2.529057 2.921015 3.492771 4.378025 3.742988 15 H 3.442490 3.812158 4.441880 5.379822 4.591700 16 H 2.682338 2.661681 3.769569 4.471139 4.271834 6 7 8 9 10 6 C 0.000000 7 H 1.085976 0.000000 8 H 1.084480 1.751987 0.000000 9 C 2.529057 3.442490 2.682338 0.000000 10 H 2.921015 3.812158 2.661681 1.077275 0.000000 11 C 3.492771 4.441880 3.769569 1.315710 2.072496 12 H 4.378025 5.379822 4.471139 2.091303 2.415551 13 H 3.742988 4.591699 4.271833 2.092188 3.042188 14 C 1.556834 2.165571 2.172192 1.507629 2.195312 15 H 2.165571 2.391769 2.563636 2.131457 2.474354 16 H 2.172192 2.563636 3.056132 2.141369 3.068209 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074583 1.824849 0.000000 14 C 2.506406 3.486473 2.766988 0.000000 15 H 3.253077 4.145162 3.603696 1.085976 0.000000 16 H 2.652971 3.721337 2.477073 1.084480 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): 5.1934239 2.4940112 1.9085414 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 220.5833749086 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.690989629 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= 4.49D-02 3.40D-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= 8.68D-04 5.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-06 3.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-12 1.30D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000101606 -0.000439524 0.000069807 2 1 0.000085045 -0.000109955 0.000215808 3 6 -0.000382573 0.000483706 0.000159861 4 1 -0.000042311 0.000010671 0.000023653 5 1 -0.000132444 0.000126158 -0.000220241 6 6 -0.000020504 -0.000060438 -0.000057466 7 1 0.000004005 -0.000014491 -0.000014096 8 1 -0.000011289 0.000003702 -0.000018032 9 6 0.000101858 -0.000439468 -0.000069801 10 1 -0.000084982 -0.000110007 -0.000215807 11 6 0.000382295 0.000483924 -0.000159868 12 1 0.000042305 0.000010695 -0.000023653 13 1 0.000132372 0.000126238 0.000220240 14 6 0.000020539 -0.000060426 0.000057466 15 1 -0.000003997 -0.000014493 0.000014096 16 1 0.000011286 0.000003709 0.000018033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483924 RMS 0.000179450 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 = 0.238835800 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 10.99830 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539969 -0.023378 -0.279432 2 1 0 -1.795503 0.072801 -1.321584 3 6 0 -1.919459 -1.091496 0.388534 4 1 0 -2.485247 -1.877501 -0.074405 5 1 0 -1.675835 -1.227368 1.426363 6 6 0 -0.722703 1.108704 0.289239 7 1 0 -1.196372 2.054879 0.044331 8 1 0 -0.677264 1.034181 1.370266 9 6 0 1.539982 -0.022491 0.279433 10 1 0 1.795461 0.073850 1.321583 11 6 0 1.920085 -1.090401 -0.388518 12 1 0 2.486323 -1.876074 0.074432 13 1 0 1.676538 -1.226427 -1.426346 14 6 0 0.722067 1.109114 -0.289255 15 1 0 1.195193 2.055564 -0.044360 16 1 0 0.676671 1.034549 -1.370280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.315700 2.072548 0.000000 4 H 2.091257 2.415550 1.073421 0.000000 5 H 2.092317 3.042363 1.074665 1.824864 0.000000 6 C 1.507621 2.195164 2.506585 3.486577 2.767444 7 H 2.131205 2.480587 3.246692 4.139917 3.593473 8 H 2.141073 3.069326 2.650537 3.719377 2.472831 9 C 3.130245 3.701053 3.622487 4.446204 3.620588 10 H 3.701053 4.458850 4.003653 4.907240 3.708644 11 C 3.622487 4.003653 3.917385 4.486105 4.030284 12 H 4.446204 4.907240 4.486105 4.973797 4.424036 13 H 3.620588 3.708644 4.030284 4.424036 4.401859 14 C 2.529712 2.911667 3.504246 4.387812 3.761971 15 H 3.443599 3.808794 4.448870 5.386608 4.602551 16 H 2.687499 2.653106 3.788586 4.489661 4.297880 6 7 8 9 10 6 C 0.000000 7 H 1.086089 0.000000 8 H 1.084545 1.751971 0.000000 9 C 2.529712 3.443599 2.687499 0.000000 10 H 2.911667 3.808794 2.653106 1.077324 0.000000 11 C 3.504246 4.448870 3.788586 1.315700 2.072548 12 H 4.387812 5.386607 4.489661 2.091257 2.415550 13 H 3.761971 4.602551 4.297880 2.092317 3.042363 14 C 1.556282 2.164753 2.172038 1.507621 2.195164 15 H 2.164753 2.393208 2.559392 2.131205 2.480587 16 H 2.172038 2.559392 3.056752 2.141073 3.069326 11 12 13 14 15 11 C 0.000000 12 H 1.073421 0.000000 13 H 1.074665 1.824864 0.000000 14 C 2.506585 3.486577 2.767444 0.000000 15 H 3.246692 4.139917 3.593473 1.086089 0.000000 16 H 2.650537 3.719377 2.472831 1.084545 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): 5.2300765 2.4623657 1.8969230 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 220.3761589269 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.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) = -231.691085028 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= 4.45D-02 3.45D-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= 7.94D-04 5.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.37D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-15 7.84D-09. 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 -0.000101490 -0.000444131 0.000070857 2 1 0.000084989 -0.000111565 0.000245497 3 6 -0.000317084 0.000476078 0.000150762 4 1 -0.000035606 0.000008672 0.000027177 5 1 -0.000125181 0.000127370 -0.000251192 6 6 -0.000023368 -0.000043258 -0.000062271 7 1 0.000006779 -0.000018636 -0.000014157 8 1 -0.000012914 0.000005322 -0.000024970 9 6 0.000101745 -0.000444074 -0.000070851 10 1 -0.000084925 -0.000111618 -0.000245496 11 6 0.000316811 0.000476258 -0.000150769 12 1 0.000035601 0.000008692 -0.000027177 13 1 0.000125108 0.000127445 0.000251190 14 6 0.000023393 -0.000043243 0.000062271 15 1 -0.000006768 -0.000018640 0.000014157 16 1 0.000012911 0.000005329 0.000024970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476258 RMS 0.000176448 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 = 0.277431719 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.31260 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537611 -0.030162 -0.280195 2 1 0 -1.770757 0.049807 -1.328980 3 6 0 -1.941337 -1.082433 0.398618 4 1 0 -2.504962 -1.871313 -0.062030 5 1 0 -1.720914 -1.201848 1.443703 6 6 0 -0.723820 1.105828 0.285668 7 1 0 -1.197729 2.050072 0.033394 8 1 0 -0.683805 1.037289 1.367367 9 6 0 1.537628 -0.029276 0.280195 10 1 0 1.770728 0.050842 1.328979 11 6 0 1.941957 -1.081325 -0.398603 12 1 0 2.506035 -1.869875 0.062056 13 1 0 1.721603 -1.200882 -1.443686 14 6 0 0.723186 1.106239 -0.285684 15 1 0 1.196553 2.050758 -0.033423 16 1 0 0.683210 1.037662 -1.367382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077359 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.091220 2.415558 1.073407 0.000000 5 H 2.092433 3.042515 1.074732 1.824869 0.000000 6 C 1.507623 2.195073 2.506709 3.486650 2.767781 7 H 2.131017 2.487064 3.240205 4.134637 3.582971 8 H 2.140770 3.070321 2.648222 3.717493 2.468837 9 C 3.125881 3.679825 3.636806 4.455643 3.653323 10 H 3.679825 4.427964 3.991154 4.889899 3.711329 11 C 3.636806 3.991154 3.964282 4.529067 4.101858 12 H 4.455643 4.889899 4.529067 5.012533 4.496922 13 H 3.653323 3.711329 4.101858 4.496922 4.493099 14 C 2.530344 2.902459 3.515428 4.397360 3.780432 15 H 3.444819 3.806206 4.455323 5.393021 4.612263 16 H 2.693375 2.645616 3.808123 4.508938 4.324051 6 7 8 9 10 6 C 0.000000 7 H 1.086200 0.000000 8 H 1.084607 1.751951 0.000000 9 C 2.530344 3.444819 2.693375 0.000000 10 H 2.902459 3.806206 2.645616 1.077359 0.000000 11 C 3.515428 4.455323 3.808123 1.315696 2.072597 12 H 4.397360 5.393021 4.508938 2.091220 2.415558 13 H 3.780432 4.612263 4.324051 2.092433 3.042515 14 C 1.555722 2.163919 2.171856 1.507623 2.195073 15 H 2.163919 2.395214 2.554424 2.131017 2.487064 16 H 2.171856 2.554424 3.057382 2.140770 3.070321 11 12 13 14 15 11 C 0.000000 12 H 1.073407 0.000000 13 H 1.074732 1.824869 0.000000 14 C 2.506709 3.486650 2.767781 0.000000 15 H 3.240205 4.134637 3.582971 1.086200 0.000000 16 H 2.648222 3.717493 2.468837 1.084607 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): 5.2676042 2.4325476 1.8858721 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 220.1853440354 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 0.000287 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) = -231.691173797 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= 4.40D-02 3.50D-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= 7.25D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-06 3.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-10 2.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.45D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-15 8.09D-09. 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 -0.000104286 -0.000442659 0.000073620 2 1 0.000081967 -0.000109931 0.000268754 3 6 -0.000266805 0.000466920 0.000139244 4 1 -0.000030488 0.000007910 0.000029859 5 1 -0.000116551 0.000125360 -0.000275335 6 6 -0.000024760 -0.000031269 -0.000063184 7 1 0.000009272 -0.000022443 -0.000013260 8 1 -0.000013765 0.000005980 -0.000030609 9 6 0.000104540 -0.000442601 -0.000073614 10 1 -0.000081904 -0.000109982 -0.000268753 11 6 0.000266538 0.000467071 -0.000139251 12 1 0.000030483 0.000007927 -0.000029859 13 1 0.000116479 0.000125431 0.000275333 14 6 0.000024778 -0.000031254 0.000063184 15 1 -0.000009259 -0.000022448 0.000013260 16 1 0.000013761 0.000005988 0.000030609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467071 RMS 0.000173969 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 = 0.000000450 at pt 23 Maximum DWI gradient std dev = 0.310190573 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.62692 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534863 -0.037353 -0.280695 2 1 0 -1.745296 0.025397 -1.335461 3 6 0 -1.962726 -1.073134 0.408618 4 1 0 -2.523827 -1.865335 -0.049373 5 1 0 -1.765793 -1.175068 1.460281 6 6 0 -0.725009 1.103100 0.281863 7 1 0 -1.199231 2.045114 0.021513 8 1 0 -0.690743 1.041212 1.364219 9 6 0 1.534884 -0.036469 0.280696 10 1 0 1.745281 0.026417 1.335460 11 6 0 1.963341 -1.072014 -0.408603 12 1 0 2.524896 -1.863887 0.049400 13 1 0 1.766466 -1.174076 -1.460264 14 6 0 0.724376 1.103511 -0.281879 15 1 0 1.198058 2.045801 -0.021542 16 1 0 0.690146 1.041588 -1.364234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 H 2.091191 2.415574 1.073393 0.000000 5 H 2.092540 3.042648 1.074788 1.824867 0.000000 6 C 1.507636 2.195032 2.506792 3.486699 2.768022 7 H 2.130880 2.493757 3.233612 4.129309 3.572201 8 H 2.140463 3.071194 2.646048 3.715704 2.465128 9 C 3.120658 3.657235 3.650249 4.463948 3.685417 10 H 3.657235 4.395219 3.977106 4.870501 3.713056 11 C 3.650249 3.977106 4.010220 4.570896 4.172504 12 H 4.463948 4.870501 4.570896 5.049690 4.568924 13 H 3.685417 3.713056 4.172504 4.568924 4.583278 14 C 2.530955 2.893380 3.526343 4.406692 3.798419 15 H 3.446091 3.804175 4.461317 5.399092 4.621061 16 H 2.699784 2.639100 3.827896 4.528652 4.350067 6 7 8 9 10 6 C 0.000000 7 H 1.086306 0.000000 8 H 1.084665 1.751925 0.000000 9 C 2.530955 3.446091 2.699784 0.000000 10 H 2.893380 3.804175 2.639101 1.077381 0.000000 11 C 3.526343 4.461317 3.827896 1.315699 2.072645 12 H 4.406692 5.399092 4.528652 2.091191 2.415574 13 H 3.798419 4.621061 4.350067 2.092540 3.042648 14 C 1.555160 2.163083 2.171655 1.507636 2.195032 15 H 2.163083 2.397675 2.548942 2.130880 2.493757 16 H 2.171655 2.548942 3.057991 2.140463 3.071194 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074788 1.824867 0.000000 14 C 2.506792 3.486699 2.768022 0.000000 15 H 3.233612 4.129309 3.572201 1.086306 0.000000 16 H 2.646048 3.715704 2.465128 1.084665 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): 5.3064878 2.4041406 1.8751930 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 220.0074567093 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= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 0.000299 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) = -231.691256779 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= 4.42D-02 3.54D-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= 7.26D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-10 2.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000109038 -0.000437423 0.000077602 2 1 0.000076631 -0.000105957 0.000286785 3 6 -0.000225511 0.000456871 0.000125681 4 1 -0.000026540 0.000007765 0.000031649 5 1 -0.000106643 0.000120991 -0.000294036 6 6 -0.000025093 -0.000022878 -0.000061655 7 1 0.000011262 -0.000025517 -0.000011843 8 1 -0.000013997 0.000006029 -0.000034789 9 6 0.000109289 -0.000437362 -0.000077596 10 1 -0.000076571 -0.000106005 -0.000286784 11 6 0.000225249 0.000456999 -0.000125687 12 1 0.000026536 0.000007780 -0.000031649 13 1 0.000106574 0.000121057 0.000294035 14 6 0.000025106 -0.000022863 0.000061655 15 1 -0.000011248 -0.000025523 0.000011844 16 1 0.000013993 0.000006038 0.000034789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456999 RMS 0.000171456 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 = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338925678 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 11.94126 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531853 -0.044868 -0.280880 2 1 0 -1.719378 -0.000139 -1.340885 3 6 0 -1.983772 -1.063602 0.418434 4 1 0 -2.542126 -1.859435 -0.036578 5 1 0 -1.810488 -1.147239 1.475905 6 6 0 -0.726227 1.100442 0.277932 7 1 0 -1.200806 2.039985 0.009017 8 1 0 -0.697890 1.045697 1.360897 9 6 0 1.531878 -0.043986 0.280881 10 1 0 1.719378 0.000867 1.340885 11 6 0 1.984381 -1.062471 -0.418419 12 1 0 2.543192 -1.857976 0.036604 13 1 0 1.811146 -1.146221 -1.475889 14 6 0 0.725596 1.100855 -0.277948 15 1 0 1.199636 2.040673 -0.009046 16 1 0 0.697290 1.046078 -1.360912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072695 0.000000 4 H 2.091169 2.415599 1.073380 0.000000 5 H 2.092643 3.042770 1.074834 1.824862 0.000000 6 C 1.507661 2.195039 2.506841 3.486729 2.768182 7 H 2.130785 2.500651 3.226905 4.123917 3.561161 8 H 2.140154 3.071943 2.644026 3.714019 2.461721 9 C 3.114808 3.633554 3.663105 4.471482 3.717077 10 H 3.633554 4.360840 3.961985 4.849591 3.714341 11 C 3.663105 3.961985 4.055436 4.611965 4.242250 12 H 4.471482 4.849591 4.611965 5.085844 4.640179 13 H 3.717077 3.714341 4.242250 4.640179 4.672186 14 C 2.531554 2.884427 3.537018 4.415833 3.815973 15 H 3.447377 3.802545 4.466917 5.404848 4.629115 16 H 2.706605 2.633486 3.847715 4.548591 4.375742 6 7 8 9 10 6 C 0.000000 7 H 1.086407 0.000000 8 H 1.084718 1.751889 0.000000 9 C 2.531554 3.447377 2.706605 0.000000 10 H 2.884427 3.802545 2.633486 1.077393 0.000000 11 C 3.537018 4.466917 3.847715 1.315709 2.072695 12 H 4.415833 5.404848 4.548591 2.091169 2.415599 13 H 3.815973 4.629115 4.375742 2.092643 3.042770 14 C 1.554603 2.162253 2.171443 1.507661 2.195039 15 H 2.162253 2.400510 2.543093 2.130785 2.500651 16 H 2.171443 2.543093 3.058557 2.140154 3.071943 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074834 1.824862 0.000000 14 C 2.506841 3.486729 2.768182 0.000000 15 H 3.226905 4.123917 3.561161 1.086407 0.000000 16 H 2.644026 3.714019 2.461721 1.084718 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): 5.3471213 2.3768326 1.8647391 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 219.8397892503 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 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) = -231.691334228 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= 4.45D-02 3.57D-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= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-06 4.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-10 2.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-15 8.48D-09. 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 -0.000115330 -0.000429473 0.000082275 2 1 0.000069520 -0.000100228 0.000300858 3 6 -0.000188524 0.000445789 0.000110226 4 1 -0.000023349 0.000007885 0.000032626 5 1 -0.000095569 0.000114835 -0.000308701 6 6 -0.000024633 -0.000016771 -0.000058411 7 1 0.000012766 -0.000027818 -0.000010094 8 1 -0.000013744 0.000005672 -0.000037698 9 6 0.000115576 -0.000429408 -0.000082269 10 1 -0.000069462 -0.000100272 -0.000300857 11 6 0.000188268 0.000445896 -0.000110232 12 1 0.000023344 0.000007898 -0.000032626 13 1 0.000095504 0.000114895 0.000308699 14 6 0.000024642 -0.000016756 0.000058411 15 1 -0.000012750 -0.000027825 0.000010095 16 1 0.000013741 0.000005680 0.000037698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445896 RMS 0.000168647 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 = 0.000000451 at pt 46 Maximum DWI gradient std dev = 0.366176482 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.25561 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528678 -0.052647 -0.280714 2 1 0 -1.693198 -0.026587 -1.345157 3 6 0 -2.004579 -1.053838 0.427999 4 1 0 -2.560069 -1.853515 -0.023737 5 1 0 -1.855009 -1.118510 1.490448 6 6 0 -0.727446 1.097800 0.273949 7 1 0 -1.202405 2.034670 -0.003860 8 1 0 -0.705112 1.050563 1.357457 9 6 0 1.528708 -0.051767 0.280715 10 1 0 1.693213 -0.025597 1.345157 11 6 0 2.005183 -1.052694 -0.427984 12 1 0 2.561131 -1.852046 0.023763 13 1 0 1.855651 -1.117467 -1.490433 14 6 0 0.726816 1.098213 -0.273965 15 1 0 1.201238 2.035359 0.003831 16 1 0 0.704509 1.050948 -1.357472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072748 0.000000 4 H 2.091155 2.415633 1.073367 0.000000 5 H 2.092743 3.042883 1.074873 1.824855 0.000000 6 C 1.507698 2.195091 2.506859 3.486744 2.768267 7 H 2.130726 2.507735 3.220072 4.118449 3.549844 8 H 2.139846 3.072570 2.642160 3.712442 2.458623 9 C 3.108507 3.608985 3.675589 4.478513 3.748459 10 H 3.608985 4.324993 3.946152 4.827583 3.715568 11 C 3.675589 3.946152 4.100109 4.652553 4.311125 12 H 4.478513 4.827583 4.652553 5.121420 4.710790 13 H 3.748459 3.715568 4.311125 4.710790 4.759690 14 C 2.532149 2.875603 3.547477 4.424807 3.833124 15 H 3.448649 3.801204 4.472171 5.410317 4.636547 16 H 2.713753 2.628732 3.867452 4.568612 4.400947 6 7 8 9 10 6 C 0.000000 7 H 1.086503 0.000000 8 H 1.084767 1.751842 0.000000 9 C 2.532149 3.448649 2.713753 0.000000 10 H 2.875603 3.801204 2.628732 1.077397 0.000000 11 C 3.547477 4.472171 3.867452 1.315727 2.072748 12 H 4.424807 5.410317 4.568612 2.091155 2.415633 13 H 3.833124 4.636547 4.400947 2.092743 3.042883 14 C 1.554055 2.161435 2.171226 1.507698 2.195091 15 H 2.161435 2.403656 2.536986 2.130726 2.507735 16 H 2.171226 2.536986 3.059064 2.139846 3.072570 11 12 13 14 15 11 C 0.000000 12 H 1.073367 0.000000 13 H 1.074873 1.824855 0.000000 14 C 2.506859 3.486744 2.768267 0.000000 15 H 3.220072 4.118449 3.549844 1.086503 0.000000 16 H 2.642160 3.712442 2.458623 1.084767 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3898237 2.3503954 1.8544026 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 219.6802777298 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 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) = -231.691405939 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= 4.48D-02 3.58D-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= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-08 3.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-10 2.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-15 8.46D-09. 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 -0.000123036 -0.000419036 0.000087155 2 1 0.000060972 -0.000093051 0.000311870 3 6 -0.000152433 0.000433099 0.000092836 4 1 -0.000020567 0.000008073 0.000032866 5 1 -0.000083362 0.000107193 -0.000320340 6 6 -0.000023530 -0.000011983 -0.000053737 7 1 0.000013863 -0.000029404 -0.000008068 8 1 -0.000013096 0.000005011 -0.000039566 9 6 0.000123276 -0.000418967 -0.000087149 10 1 -0.000060919 -0.000093090 -0.000311869 11 6 0.000152184 0.000433186 -0.000092842 12 1 0.000020563 0.000008084 -0.000032866 13 1 0.000083301 0.000107245 0.000320339 14 6 0.000023537 -0.000011968 0.000053737 15 1 -0.000013846 -0.000029411 0.000008068 16 1 0.000013093 0.000005019 0.000039566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433186 RMS 0.000165389 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 = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394660876 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.56995 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525418 -0.060642 -0.280172 2 1 0 -1.666919 -0.053782 -1.348210 3 6 0 -2.025228 -1.043841 0.437266 4 1 0 -2.577821 -1.847498 -0.010918 5 1 0 -1.899356 -1.089000 1.503822 6 6 0 -0.728645 1.095125 0.269972 7 1 0 -1.203993 2.029157 -0.016936 8 1 0 -0.712309 1.055667 1.353942 9 6 0 1.525452 -0.059763 0.280173 10 1 0 1.666950 -0.052807 1.348211 11 6 0 2.025826 -1.042685 -0.437251 12 1 0 2.578880 -1.846019 0.010944 13 1 0 1.899980 -1.087932 -1.503806 14 6 0 0.728017 1.095539 -0.269987 15 1 0 1.202829 2.029847 0.016907 16 1 0 0.711704 1.056056 -1.353957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315754 2.072806 0.000000 4 H 2.091149 2.415680 1.073356 0.000000 5 H 2.092841 3.042990 1.074906 1.824848 0.000000 6 C 1.507748 2.195190 2.506849 3.486744 2.768276 7 H 2.130696 2.515000 3.213105 4.112893 3.538239 8 H 2.139538 3.073074 2.640452 3.710976 2.455838 9 C 3.101902 3.583700 3.687874 4.485263 3.779677 10 H 3.583700 4.287816 3.929904 4.804813 3.717049 11 C 3.687874 3.929904 4.144373 4.692873 4.379151 12 H 4.485263 4.804813 4.692873 5.156748 4.780833 13 H 3.779677 3.717049 4.379151 4.780833 4.845698 14 C 2.532751 2.866919 3.557740 4.433638 3.849896 15 H 3.449889 3.800068 4.477121 5.415524 4.643455 16 H 2.721166 2.624809 3.887010 4.588612 4.425585 6 7 8 9 10 6 C 0.000000 7 H 1.086594 0.000000 8 H 1.084812 1.751783 0.000000 9 C 2.532751 3.449889 2.721166 0.000000 10 H 2.866919 3.800068 2.624809 1.077392 0.000000 11 C 3.557740 4.477121 3.887010 1.315754 2.072806 12 H 4.433638 5.415524 4.588612 2.091149 2.415680 13 H 3.849896 4.643455 4.425585 2.092841 3.042990 14 C 1.553518 2.160634 2.171008 1.507748 2.195190 15 H 2.160634 2.407061 2.530701 2.130696 2.515000 16 H 2.171008 2.530701 3.059499 2.139538 3.073074 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.074906 1.824848 0.000000 14 C 2.506849 3.486744 2.768276 0.000000 15 H 3.213105 4.112893 3.538239 1.086594 0.000000 16 H 2.640452 3.710976 2.455838 1.084812 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4348692 2.3246537 1.8441006 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 219.5272521234 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 0.000324 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) = -231.691471318 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= 4.50D-02 3.59D-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= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 8.33D-09. 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 -0.000132166 -0.000405916 0.000091824 2 1 0.000051170 -0.000084560 0.000320253 3 6 -0.000114734 0.000418061 0.000073343 4 1 -0.000017936 0.000008204 0.000032389 5 1 -0.000069986 0.000098180 -0.000329482 6 6 -0.000021855 -0.000007846 -0.000047681 7 1 0.000014616 -0.000030308 -0.000005768 8 1 -0.000012097 0.000004099 -0.000040539 9 6 0.000132399 -0.000405842 -0.000091818 10 1 -0.000051122 -0.000084594 -0.000320251 11 6 0.000114494 0.000418126 -0.000073349 12 1 0.000017931 0.000008214 -0.000032389 13 1 0.000069930 0.000098225 0.000329481 14 6 0.000021859 -0.000007833 0.000047681 15 1 -0.000014599 -0.000030316 0.000005768 16 1 0.000012095 0.000004106 0.000040539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418126 RMS 0.000161585 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 = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427513305 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.88429 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522146 -0.068811 -0.279236 2 1 0 -1.640700 -0.081571 -1.349997 3 6 0 -2.045793 -1.033610 0.446197 4 1 0 -2.595534 -1.841313 0.001821 5 1 0 -1.943519 -1.058814 1.515958 6 6 0 -0.729807 1.092379 0.266051 7 1 0 -1.205542 2.023438 -0.030052 8 1 0 -0.719395 1.060883 1.350395 9 6 0 1.522185 -0.067934 0.279236 10 1 0 1.640747 -0.080611 1.349998 11 6 0 2.046385 -1.032443 -0.446182 12 1 0 2.596589 -1.839824 -0.001795 13 1 0 1.944126 -1.057721 -1.515943 14 6 0 0.729181 1.092793 -0.266066 15 1 0 1.204381 2.024130 0.030023 16 1 0 0.718786 1.061276 -1.350410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072870 0.000000 4 H 2.091152 2.415742 1.073344 0.000000 5 H 2.092936 3.043091 1.074935 1.824839 0.000000 6 C 1.507813 2.195335 2.506811 3.486732 2.768212 7 H 2.130689 2.522436 3.205992 4.107237 3.526335 8 H 2.139232 3.073455 2.638903 3.709621 2.453367 9 C 3.095133 3.557869 3.700118 4.491931 3.810831 10 H 3.557869 4.249455 3.913520 4.781603 3.719057 11 C 3.700118 3.913520 4.188348 4.733116 4.446350 12 H 4.491931 4.781603 4.733116 5.192125 4.850375 13 H 3.810831 3.719057 4.446350 4.850375 4.930133 14 C 2.533371 2.858387 3.567827 4.442349 3.866310 15 H 3.451086 3.799069 4.481808 5.420498 4.649927 16 H 2.728789 2.621694 3.906308 4.608500 4.449575 6 7 8 9 10 6 C 0.000000 7 H 1.086680 0.000000 8 H 1.084852 1.751709 0.000000 9 C 2.533371 3.451086 2.728789 0.000000 10 H 2.858387 3.799069 2.621694 1.077380 0.000000 11 C 3.567827 4.481808 3.906308 1.315787 2.072870 12 H 4.442349 5.420498 4.608500 2.091152 2.415742 13 H 3.866310 4.649927 4.449575 2.092936 3.043091 14 C 1.552995 2.159851 2.170792 1.507813 2.195335 15 H 2.159851 2.410672 2.524310 2.130689 2.522436 16 H 2.170792 2.524310 3.059855 2.139232 3.073455 11 12 13 14 15 11 C 0.000000 12 H 1.073344 0.000000 13 H 1.074935 1.824839 0.000000 14 C 2.506811 3.486732 2.768212 0.000000 15 H 3.205992 4.107237 3.526335 1.086680 0.000000 16 H 2.638903 3.709621 2.453367 1.084852 1.751709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4825198 2.2994545 1.8337607 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 219.3791832537 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 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) = -231.691529449 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= 4.52D-02 3.58D-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= 8.87D-04 6.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-15 8.16D-09. 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 -0.000142740 -0.000389757 0.000095922 2 1 0.000040211 -0.000074813 0.000325999 3 6 -0.000073541 0.000399916 0.000051544 4 1 -0.000015263 0.000008171 0.000031151 5 1 -0.000055379 0.000087829 -0.000336199 6 6 -0.000019635 -0.000003895 -0.000040212 7 1 0.000015043 -0.000030497 -0.000003200 8 1 -0.000010767 0.000002971 -0.000040653 9 6 0.000142964 -0.000389677 -0.000095917 10 1 -0.000040168 -0.000074841 -0.000325998 11 6 0.000073312 0.000399958 -0.000051550 12 1 0.000015258 0.000008180 -0.000031151 13 1 0.000055329 0.000087866 0.000336198 14 6 0.000019637 -0.000003883 0.000040212 15 1 -0.000015026 -0.000030506 0.000003201 16 1 0.000010765 0.000002978 0.000040653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399958 RMS 0.000157191 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 = 0.468807330 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.19864 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518946 -0.077108 -0.277889 2 1 0 -1.614716 -0.109793 -1.350486 3 6 0 -2.066347 -1.023146 0.454755 4 1 0 -2.613365 -1.834884 0.014416 5 1 0 -1.987483 -1.028065 1.526805 6 6 0 -0.730916 1.089515 0.262240 7 1 0 -1.207024 2.017509 -0.043037 8 1 0 -0.726273 1.066075 1.346864 9 6 0 1.518990 -0.076233 0.277890 10 1 0 1.614779 -0.108848 1.350487 11 6 0 2.066933 -1.021967 -0.454740 12 1 0 2.614416 -1.833385 -0.014390 13 1 0 1.988073 -1.026947 -1.526790 14 6 0 0.730291 1.089930 -0.262256 15 1 0 1.205867 2.018201 0.043009 16 1 0 0.725661 1.066473 -1.346879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072939 0.000000 4 H 2.091165 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074958 1.824829 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768074 7 H 2.130697 2.530029 3.198720 4.101466 3.514121 8 H 2.138930 3.073710 2.637518 3.708382 2.451215 9 C 3.088356 3.531691 3.712488 4.498736 3.842021 10 H 3.531691 4.210094 3.897302 4.758307 3.721873 11 C 3.712488 3.897302 4.232161 4.773482 4.512743 12 H 4.498736 4.758307 4.773482 5.227861 4.919482 13 H 3.842021 3.721873 4.512743 4.919482 5.012932 14 C 2.534026 2.850024 3.577762 4.450968 3.882388 15 H 3.452231 3.798141 4.486280 5.425275 4.656058 16 H 2.736563 2.619347 3.925264 4.628184 4.472841 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751620 0.000000 9 C 2.534026 3.452231 2.736563 0.000000 10 H 2.850024 3.798141 2.619347 1.077360 0.000000 11 C 3.577762 4.486280 3.925264 1.315827 2.072939 12 H 4.450968 5.425275 4.628184 2.091165 2.415822 13 H 3.882388 4.656058 4.472841 2.093028 3.043186 14 C 1.552489 2.159085 2.170579 1.507892 2.195524 15 H 2.159085 2.414424 2.517885 2.130697 2.530029 16 H 2.170579 2.517885 3.060125 2.138930 3.073710 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824829 0.000000 14 C 2.506746 3.486709 2.768074 0.000000 15 H 3.198720 4.101466 3.514121 1.086759 0.000000 16 H 2.637518 3.708382 2.451215 1.084887 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5330574 2.2746426 1.8233095 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 219.2344544801 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\jhIRCcalc.chk" B after Tr= 0.000000 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) = -231.691579153 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= 4.54D-02 3.56D-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= 9.20D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-15 7.98D-09. 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 -0.000154660 -0.000370212 0.000099144 2 1 0.000028182 -0.000063879 0.000328684 3 6 -0.000027367 0.000377960 0.000027278 4 1 -0.000012398 0.000007860 0.000029049 5 1 -0.000039504 0.000076164 -0.000340127 6 6 -0.000016896 0.000000229 -0.000031342 7 1 0.000015110 -0.000029862 -0.000000410 8 1 -0.000009117 0.000001679 -0.000039829 9 6 0.000154873 -0.000370125 -0.000099139 10 1 -0.000028145 -0.000063900 -0.000328684 11 6 0.000027150 0.000377976 -0.000027284 12 1 0.000012393 0.000007866 -0.000029049 13 1 0.000039461 0.000076192 0.000340126 14 6 0.000016896 0.000000240 0.000031341 15 1 -0.000015093 -0.000029871 0.000000411 16 1 0.000009116 0.000001684 0.000039829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377976 RMS 0.000152237 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 = 0.524814299 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.51298 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 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 -0.00123 0.31439 3 -0.00466 0.62867 4 -0.00965 0.94295 5 -0.01552 1.25720 6 -0.02167 1.57143 7 -0.02768 1.88564 8 -0.03325 2.19980 9 -0.03823 2.51386 10 -0.04256 2.82781 11 -0.04630 3.14174 12 -0.04955 3.45580 13 -0.05240 3.77000 14 -0.05491 4.08427 15 -0.05713 4.39858 16 -0.05908 4.71291 17 -0.06080 5.02724 18 -0.06231 5.34157 19 -0.06364 5.65591 20 -0.06481 5.97024 21 -0.06584 6.28458 22 -0.06675 6.59892 23 -0.06754 6.91327 24 -0.06823 7.22763 25 -0.06884 7.54199 26 -0.06936 7.85635 27 -0.06981 8.17071 28 -0.07019 8.48504 29 -0.07050 8.79934 30 -0.07077 9.11358 31 -0.07099 9.42774 32 -0.07117 9.74181 33 -0.07132 10.05585 34 -0.07145 10.36991 35 -0.07156 10.68406 36 -0.07167 10.99830 37 -0.07176 11.31260 38 -0.07185 11.62692 39 -0.07194 11.94126 40 -0.07201 12.25561 41 -0.07208 12.56995 42 -0.07215 12.88429 43 -0.07221 13.19864 44 -0.07226 13.51298 -------------------------------------------------------------------------- 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 -1.518946 -0.077108 -0.277889 2 1 0 -1.614716 -0.109793 -1.350486 3 6 0 -2.066347 -1.023146 0.454755 4 1 0 -2.613365 -1.834884 0.014416 5 1 0 -1.987483 -1.028065 1.526805 6 6 0 -0.730916 1.089515 0.262240 7 1 0 -1.207024 2.017509 -0.043037 8 1 0 -0.726273 1.066075 1.346864 9 6 0 1.518990 -0.076233 0.277890 10 1 0 1.614779 -0.108848 1.350487 11 6 0 2.066933 -1.021967 -0.454740 12 1 0 2.614416 -1.833385 -0.014390 13 1 0 1.988073 -1.026947 -1.526790 14 6 0 0.730291 1.089930 -0.262256 15 1 0 1.205867 2.018201 0.043009 16 1 0 0.725661 1.066473 -1.346879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072939 0.000000 4 H 2.091165 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074958 1.824829 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768074 7 H 2.130697 2.530029 3.198720 4.101466 3.514121 8 H 2.138930 3.073710 2.637518 3.708382 2.451215 9 C 3.088356 3.531691 3.712488 4.498736 3.842021 10 H 3.531691 4.210094 3.897302 4.758307 3.721873 11 C 3.712488 3.897302 4.232161 4.773482 4.512743 12 H 4.498736 4.758307 4.773482 5.227861 4.919482 13 H 3.842021 3.721873 4.512743 4.919482 5.012932 14 C 2.534026 2.850024 3.577762 4.450968 3.882388 15 H 3.452231 3.798141 4.486280 5.425275 4.656058 16 H 2.736563 2.619347 3.925264 4.628184 4.472841 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751620 0.000000 9 C 2.534026 3.452231 2.736563 0.000000 10 H 2.850024 3.798141 2.619347 1.077360 0.000000 11 C 3.577762 4.486280 3.925264 1.315827 2.072939 12 H 4.450968 5.425275 4.628184 2.091165 2.415822 13 H 3.882388 4.656058 4.472841 2.093028 3.043186 14 C 1.552489 2.159085 2.170579 1.507892 2.195524 15 H 2.159085 2.414424 2.517885 2.130697 2.530029 16 H 2.170579 2.517885 3.060125 2.138930 3.073710 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824829 0.000000 14 C 2.506746 3.486709 2.768074 0.000000 15 H 3.198720 4.101466 3.514121 1.086759 0.000000 16 H 2.637518 3.708382 2.451215 1.084887 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5330574 2.2746426 1.8233095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18225 2.27655 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267892 0.398271 0.548314 -0.051179 -0.054759 0.268840 2 H 0.398271 0.462421 -0.040425 -0.002170 0.002328 -0.041344 3 C 0.548314 -0.040425 5.185865 0.396278 0.399826 -0.078619 4 H -0.051179 -0.002170 0.396278 0.467698 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471517 -0.002003 6 C 0.268840 -0.041344 -0.078619 0.002621 -0.002003 5.459645 7 H -0.048456 -0.000441 0.000914 -0.000063 0.000067 0.387636 8 H -0.049951 0.002264 0.001887 0.000054 0.002350 0.391173 9 C 0.001076 0.000144 0.000818 0.000007 0.000060 -0.091706 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C 0.000818 0.000025 -0.000012 0.000009 0.000002 0.000743 12 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 13 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 14 C -0.091706 -0.000211 0.000743 -0.000071 -0.000006 0.246648 15 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044729 16 H -0.001501 0.001932 0.000117 0.000000 0.000006 -0.041275 7 8 9 10 11 12 1 C -0.048456 -0.049951 0.001076 0.000144 0.000818 0.000007 2 H -0.000441 0.002264 0.000144 0.000013 0.000025 0.000000 3 C 0.000914 0.001887 0.000818 0.000025 -0.000012 0.000009 4 H -0.000063 0.000054 0.000007 0.000000 0.000009 0.000000 5 H 0.000067 0.002350 0.000060 0.000032 0.000002 0.000000 6 C 0.387636 0.391173 -0.091706 -0.000211 0.000743 -0.000071 7 H 0.504487 -0.023299 0.003914 -0.000032 -0.000048 0.000001 8 H -0.023299 0.500307 -0.001501 0.001932 0.000117 0.000000 9 C 0.003914 -0.001501 5.267892 0.398271 0.548314 -0.051179 10 H -0.000032 0.001932 0.398271 0.462421 -0.040425 -0.002170 11 C -0.000048 0.000117 0.548314 -0.040425 5.185865 0.396278 12 H 0.000001 0.000000 -0.051179 -0.002170 0.396278 0.467698 13 H 0.000000 0.000006 -0.054759 0.002328 0.399826 -0.021811 14 C -0.044729 -0.041275 0.268840 -0.041344 -0.078619 0.002621 15 H -0.001539 -0.000989 -0.048456 -0.000441 0.000914 -0.000063 16 H -0.000989 0.002894 -0.049951 0.002264 0.001887 0.000054 13 14 15 16 1 C 0.000060 -0.091706 0.003914 -0.001501 2 H 0.000032 -0.000211 -0.000032 0.001932 3 C 0.000002 0.000743 -0.000048 0.000117 4 H 0.000000 -0.000071 0.000001 0.000000 5 H 0.000000 -0.000006 0.000000 0.000006 6 C -0.000006 0.246648 -0.044729 -0.041275 7 H 0.000000 -0.044729 -0.001539 -0.000989 8 H 0.000006 -0.041275 -0.000989 0.002894 9 C -0.054759 0.268840 -0.048456 -0.049951 10 H 0.002328 -0.041344 -0.000441 0.002264 11 C 0.399826 -0.078619 0.000914 0.001887 12 H -0.021811 0.002621 -0.000063 0.000054 13 H 0.471517 -0.002003 0.000067 0.002350 14 C -0.002003 5.459645 0.387636 0.391173 15 H 0.000067 0.387636 0.504487 -0.023299 16 H 0.002350 0.391173 -0.023299 0.500307 Mulliken charges: 1 1 C -0.191785 2 H 0.217193 3 C -0.415694 4 H 0.208625 5 H 0.202392 6 C -0.457341 7 H 0.222578 8 H 0.214033 9 C -0.191785 10 H 0.217193 11 C -0.415694 12 H 0.208625 13 H 0.202392 14 C -0.457341 15 H 0.222578 16 H 0.214033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025408 3 C -0.004677 6 C -0.020731 9 C 0.025408 11 C -0.004677 14 C -0.020731 APT charges: 1 1 C -0.480132 2 H 0.423318 3 C -0.903168 4 H 0.595984 5 H 0.394947 6 C -0.914513 7 H 0.501428 8 H 0.382136 9 C -0.480132 10 H 0.423318 11 C -0.903168 12 H 0.595984 13 H 0.394947 14 C -0.914513 15 H 0.501428 16 H 0.382136 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056814 3 C 0.087763 6 C -0.030949 9 C -0.056814 11 C 0.087763 14 C -0.030949 Electronic spatial extent (au): = 723.7234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1946 ZZ= -36.3207 XY= -0.0011 XZ= 0.5872 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1267 YY= 0.6264 ZZ= 2.5003 XY= -0.0011 XZ= 0.5872 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0066 YYY= 0.6051 ZZZ= 0.0000 XYY= -0.0046 XXY= -7.6831 XXZ= -0.0005 XZZ= 0.0003 YZZ= -1.1668 YYZ= 0.0005 XYZ= 0.9339 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2431 YYYY= -258.7775 ZZZZ= -99.8149 XXXY= -0.0814 XXXZ= 37.9888 YYYX= -0.0389 YYYZ= 0.0104 ZZZX= 28.6652 ZZZY= 0.0089 XXYY= -131.7732 XXZZ= -117.7602 YYZZ= -63.0213 XXYZ= 0.0044 YYXZ= 11.5298 ZZXY= -0.0157 N-N= 2.192344544801D+02 E-N=-9.767301665136D+02 KE= 2.312753263803D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.616 -0.005 52.550 -4.479 -0.001 52.013 This type of calculation cannot be archived. "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 5 minutes 37.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 12:59:14 2013.