Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5316. 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 09-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.c hk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97683 -1.20616 0.25665 H -0.82281 -1.27812 1.31736 H -1.30049 -2.12573 -0.19876 C -0.97682 1.20604 0.257 H -1.30075 2.12587 -0.19765 H -0.82241 1.2773 1.31769 C -1.41238 0.00008 -0.27775 H -1.80397 0.0002 -1.2798 C 0.97681 1.2061 -0.25703 H 0.82229 1.27747 -1.31771 H 1.30043 2.12598 0.19778 C 0.97687 -1.20611 -0.25665 H 1.30062 -2.12575 0.1986 H 0.8229 -1.27796 -1.31738 C 1.41238 0.00013 0.27779 H 1.80402 0.00027 1.27982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976827 -1.206155 0.256648 2 1 0 -0.822807 -1.278117 1.317362 3 1 0 -1.300485 -2.125728 -0.198755 4 6 0 -0.976818 1.206040 0.256997 5 1 0 -1.300748 2.125873 -0.197650 6 1 0 -0.822410 1.277302 1.317691 7 6 0 -1.412376 0.000075 -0.277746 8 1 0 -1.803969 0.000195 -1.279797 9 6 0 0.976806 1.206103 -0.257033 10 1 0 0.822285 1.277466 -1.317705 11 1 0 1.300434 2.125984 0.197784 12 6 0 0.976865 -1.206114 -0.256650 13 1 0 1.300618 -2.125746 0.198598 14 1 0 0.822896 -1.277958 -1.317381 15 6 0 1.412377 0.000128 0.277789 16 1 0 1.804022 0.000269 1.279817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075993 1.801453 0.000000 4 C 2.412195 2.705389 3.378335 0.000000 5 H 3.378420 3.756439 4.251601 1.075977 0.000000 6 H 2.705035 2.555419 3.756165 1.074240 1.801427 7 C 1.389342 2.127378 2.130211 1.389249 2.130233 8 H 2.121346 3.056468 2.437560 2.121315 2.437782 9 C 3.146353 3.447996 4.036155 2.020117 2.456981 10 H 3.447284 4.022550 4.164124 2.391978 2.545896 11 H 4.036401 4.165274 4.999908 2.456762 2.631067 12 C 2.019997 2.391969 2.456698 3.146299 4.036476 13 H 2.456781 2.545396 2.631278 4.036202 5.000038 14 H 2.392013 3.106479 2.545346 3.447881 4.165300 15 C 2.676539 2.776809 3.479365 2.676361 3.479351 16 H 3.199290 2.921628 4.042772 3.198924 4.042363 6 7 8 9 10 6 H 0.000000 7 C 2.127155 0.000000 8 H 3.056371 1.075849 0.000000 9 C 2.392071 2.676401 3.198901 0.000000 10 H 3.106499 2.776140 2.920628 1.074241 0.000000 11 H 2.545765 3.479218 4.042220 1.075999 1.801476 12 C 3.447216 2.676529 3.199226 2.412217 2.705162 13 H 4.164175 3.479419 4.042739 3.378413 3.756305 14 H 4.022436 2.776806 2.921559 2.705288 2.555424 15 C 2.776120 2.878862 3.573647 1.389292 2.127299 16 H 2.920684 3.573684 4.423711 2.121375 3.056495 11 12 13 14 15 11 H 0.000000 12 C 3.378474 0.000000 13 H 4.251730 1.076006 0.000000 14 H 3.756406 1.074252 1.801431 0.000000 15 C 2.130304 1.389358 2.130282 2.127336 0.000000 16 H 2.437839 2.121386 2.437702 3.056454 1.075847 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): 4.5909367 4.0346766 2.4721922 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 231.7719186430 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) = -231.619322390 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 9.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 302 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 -1.10058 -1.03223 -0.95525 -0.87199 Alpha occ. eigenvalues -- -0.76462 -0.74768 -0.65471 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57218 -0.52887 -0.50794 -0.50756 -0.50294 Alpha occ. eigenvalues -- -0.47905 -0.33718 -0.28100 Alpha virt. eigenvalues -- 0.14409 0.20690 0.28004 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32780 0.33094 0.34110 0.37758 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38826 0.41866 0.53027 0.53980 Alpha virt. eigenvalues -- 0.57311 0.57348 0.88002 0.88850 0.89368 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98262 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12124 1.14703 1.20026 Alpha virt. eigenvalues -- 1.26125 1.28943 1.29570 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40633 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45982 1.48868 1.61256 1.62744 1.67685 Alpha virt. eigenvalues -- 1.77713 1.95864 2.00075 2.28232 2.30841 Alpha virt. eigenvalues -- 2.75458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373335 0.397083 0.387636 -0.112920 0.003386 0.000552 2 H 0.397083 0.474401 -0.024077 0.000553 -0.000042 0.001857 3 H 0.387636 -0.024077 0.471763 0.003388 -0.000062 -0.000042 4 C -0.112920 0.000553 0.003388 5.373420 0.387645 0.397095 5 H 0.003386 -0.000042 -0.000062 0.387645 0.471714 -0.024077 6 H 0.000552 0.001857 -0.000042 0.397095 -0.024077 0.474425 7 C 0.438428 -0.049713 -0.044474 0.438484 -0.044458 -0.049748 8 H -0.042368 0.002273 -0.002377 -0.042371 -0.002376 0.002275 9 C -0.018451 0.000461 0.000187 0.093208 -0.010553 -0.021024 10 H 0.000461 -0.000005 -0.000011 -0.021027 -0.000563 0.000961 11 H 0.000187 -0.000011 0.000000 -0.010559 -0.000293 -0.000563 12 C 0.093349 -0.021029 -0.010566 -0.018451 0.000187 0.000462 13 H -0.010566 -0.000564 -0.000293 0.000187 0.000000 -0.000011 14 H -0.021028 0.000960 -0.000564 0.000461 -0.000011 -0.000005 15 C -0.055864 -0.006391 0.001085 -0.055883 0.001084 -0.006400 16 H 0.000218 0.000398 -0.000016 0.000214 -0.000016 0.000399 7 8 9 10 11 12 1 C 0.438428 -0.042368 -0.018451 0.000461 0.000187 0.093349 2 H -0.049713 0.002273 0.000461 -0.000005 -0.000011 -0.021029 3 H -0.044474 -0.002377 0.000187 -0.000011 0.000000 -0.010566 4 C 0.438484 -0.042371 0.093208 -0.021027 -0.010559 -0.018451 5 H -0.044458 -0.002376 -0.010553 -0.000563 -0.000293 0.000187 6 H -0.049748 0.002275 -0.021024 0.000961 -0.000563 0.000462 7 C 5.303853 0.407688 -0.055880 -0.006401 0.001084 -0.055865 8 H 0.407688 0.468724 0.000214 0.000400 -0.000016 0.000218 9 C -0.055880 0.000214 5.373365 0.397093 0.387636 -0.112918 10 H -0.006401 0.000400 0.397093 0.474387 -0.024072 0.000554 11 H 0.001084 -0.000016 0.387636 -0.024072 0.471711 0.003386 12 C -0.055865 0.000218 -0.112918 0.000554 0.003386 5.373338 13 H 0.001085 -0.000016 0.003387 -0.000042 -0.000062 0.387634 14 H -0.006391 0.000398 0.000553 0.001856 -0.000042 0.397083 15 C -0.052698 0.000010 0.438512 -0.049726 -0.044456 0.438410 16 H 0.000010 0.000004 -0.042360 0.002273 -0.002374 -0.042361 13 14 15 16 1 C -0.010566 -0.021028 -0.055864 0.000218 2 H -0.000564 0.000960 -0.006391 0.000398 3 H -0.000293 -0.000564 0.001085 -0.000016 4 C 0.000187 0.000461 -0.055883 0.000214 5 H 0.000000 -0.000011 0.001084 -0.000016 6 H -0.000011 -0.000005 -0.006400 0.000399 7 C 0.001085 -0.006391 -0.052698 0.000010 8 H -0.000016 0.000398 0.000010 0.000004 9 C 0.003387 0.000553 0.438512 -0.042360 10 H -0.000042 0.001856 -0.049726 0.002273 11 H -0.000062 -0.000042 -0.044456 -0.002374 12 C 0.387634 0.397083 0.438410 -0.042361 13 H 0.471761 -0.024081 -0.044463 -0.002376 14 H -0.024081 0.474415 -0.049722 0.002273 15 C -0.044463 -0.049722 5.303849 0.407685 16 H -0.002376 0.002273 0.407685 0.468696 Mulliken charges: 1 1 C -0.433440 2 H 0.223847 3 H 0.218425 4 C -0.433441 5 H 0.218436 6 H 0.223845 7 C -0.225006 8 H 0.207321 9 C -0.433430 10 H 0.223861 11 H 0.218446 12 C -0.433431 13 H 0.218420 14 H 0.223845 15 C -0.225031 16 H 0.207334 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008832 4 C 0.008840 7 C -0.017686 9 C 0.008877 12 C 0.008834 15 C -0.017697 APT charges: 1 1 C -0.980299 2 H 0.401520 3 H 0.531871 4 C -0.980252 5 H 0.532035 6 H 0.401366 7 C -0.373635 8 H 0.467400 9 C -0.980172 10 H 0.401387 11 H 0.531968 12 C -0.980322 13 H 0.531921 14 H 0.401512 15 C -0.373751 16 H 0.467452 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046908 4 C -0.046851 7 C 0.093765 9 C -0.046817 12 C -0.046890 15 C 0.093701 Electronic spatial extent (au): = 569.8052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3784 YY= -35.6416 ZZ= -36.8764 XY= -0.0007 XZ= 2.0253 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4129 YY= 3.3238 ZZ= 2.0891 XY= -0.0007 XZ= 2.0253 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.0048 ZZZ= -0.0001 XYY= -0.0003 XXY= 0.0013 XXZ= 0.0005 XZZ= 0.0002 YZZ= -0.0021 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5525 YYYY= -308.1760 ZZZZ= -86.5078 XXXY= -0.0055 XXXZ= 13.2299 YYYX= -0.0040 YYYZ= 0.0015 ZZZX= 2.6577 ZZZY= -0.0008 XXYY= -111.4618 XXZZ= -73.4511 YYZZ= -68.8288 XXYZ= 0.0008 YYXZ= 4.0232 ZZXY= 0.0003 N-N= 2.317719186430D+02 E-N=-1.001884667973D+03 KE= 2.312269015660D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.873 0.000 69.178 7.405 0.000 45.881 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 0.000002969 -0.000003993 -0.000031701 2 1 -0.000013251 0.000008625 -0.000004618 3 1 -0.000009562 -0.000001508 0.000001214 4 6 -0.000065218 -0.000002440 0.000021865 5 1 0.000007756 0.000005248 -0.000023874 6 1 -0.000003505 0.000011460 0.000002654 7 6 0.000008400 -0.000027117 0.000033515 8 1 -0.000012454 0.000002631 0.000008293 9 6 0.000037430 -0.000007590 0.000032806 10 1 0.000019928 0.000000812 0.000000410 11 1 0.000008859 -0.000012439 0.000005826 12 6 0.000014057 0.000007906 0.000025580 13 1 0.000002250 0.000011466 0.000005276 14 1 0.000006294 0.000005956 0.000004618 15 6 -0.000010234 -0.000004736 -0.000074521 16 1 0.000006281 0.000005720 -0.000007342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074521 RMS 0.000020044 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 0.3145 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999611 -1.202673 0.259868 2 1 0 -0.812280 -1.275727 1.314563 3 1 0 -1.300378 -2.126849 -0.200933 4 6 0 -0.954040 1.209520 0.253771 5 1 0 -1.300862 2.124748 -0.195466 6 1 0 -0.832925 1.279682 1.320494 7 6 0 -1.412377 -0.006876 -0.277747 8 1 0 -1.803956 -0.002697 -1.279804 9 6 0 0.954024 1.209584 -0.253809 10 1 0 0.832801 1.279852 -1.320512 11 1 0 1.300547 2.124864 0.195603 12 6 0 0.999644 -1.202631 -0.259869 13 1 0 1.300509 -2.126867 0.200776 14 1 0 0.812367 -1.275570 -1.314584 15 6 0 1.412375 -0.006824 0.277790 16 1 0 1.804009 -0.002624 1.279822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073691 0.000000 3 H 1.075592 1.805374 0.000000 4 C 2.412632 2.705888 3.384976 0.000000 5 H 3.371915 3.752616 4.251600 1.076913 0.000000 6 H 2.704589 2.555499 3.760013 1.075866 1.797564 7 C 1.374532 2.122629 2.124318 1.404352 2.136124 8 H 2.111280 3.055285 2.435071 2.131591 2.440269 9 C 3.146353 3.428759 4.027022 1.974423 2.434222 10 H 3.466737 4.022549 4.172472 2.382460 2.555796 11 H 4.045659 4.156937 4.999911 2.434009 2.630639 12 C 2.065707 2.401510 2.479466 3.146297 4.045729 13 H 2.479551 2.535516 2.631726 4.027069 5.000037 14 H 2.401557 3.090614 2.535466 3.428645 4.156961 15 C 2.692220 2.762988 3.476019 2.660825 3.482704 16 H 3.215697 2.909805 4.042547 3.182595 4.042574 6 7 8 9 10 6 H 0.000000 7 C 2.131987 0.000000 8 H 3.057604 1.075857 0.000000 9 C 2.382546 2.660865 3.182569 0.000000 10 H 3.122428 2.789956 2.932418 1.075867 0.000000 11 H 2.555663 3.482575 4.042434 1.076933 1.797619 12 C 3.466660 2.692210 3.215630 2.412654 2.704722 13 H 4.172515 3.476075 4.042513 3.385056 3.760160 14 H 4.022428 2.762988 2.909735 2.705790 2.555511 15 C 2.789928 2.878862 3.573639 1.404397 2.132138 16 H 2.932470 3.573679 4.423697 2.131653 3.057732 11 12 13 14 15 11 H 0.000000 12 C 3.371975 0.000000 13 H 4.251734 1.075605 0.000000 14 H 3.752590 1.073692 1.805354 0.000000 15 C 2.136201 1.374547 2.124389 2.122588 0.000000 16 H 2.440330 2.111320 2.435213 3.055272 1.075854 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): 4.5908525 4.0338455 2.4718661 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 231.7708521782 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.chk" B after Tr= -0.000003 -0.000024 -0.000001 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) = -231.620545146 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 1.01D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-05 9.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-10 6.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 3.82D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 302 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 -0.012556379 0.001224813 0.002161718 2 1 0.000479440 0.000168699 -0.000501696 3 1 -0.000067608 0.000088768 -0.000009756 4 6 0.012619990 0.002338347 -0.001525932 5 1 0.000011454 -0.000188823 0.000142873 6 1 -0.000401793 0.000078398 -0.000249631 7 6 -0.000050473 -0.003586339 -0.000318989 8 1 -0.000061524 -0.000131167 0.000022780 9 6 -0.012648383 0.002333598 0.001579780 10 1 0.000418593 0.000067970 0.000252640 11 1 0.000005397 -0.000206275 -0.000160801 12 6 0.012572889 0.001237350 -0.002167350 13 1 0.000060348 0.000101687 0.000016318 14 1 -0.000486384 0.000165880 0.000501611 15 6 0.000048892 -0.003564805 0.000278318 16 1 0.000055542 -0.000128101 -0.000021882 ------------------------------------------------------------------- Cartesian Forces: Max 0.012648383 RMS 0.003793007 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 = 0.000006092 at pt 1 Maximum DWI gradient std dev = 0.024457894 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 = 0.31443 NET REACTION COORDINATE UP TO THIS POINT = 0.31443 # 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 -1.022455 -1.200022 0.263208 2 1 0 -0.801036 -1.273030 1.310397 3 1 0 -1.302938 -2.127753 -0.202013 4 6 0 -0.931184 1.213412 0.250399 5 1 0 -1.301263 2.123332 -0.193144 6 1 0 -0.840969 1.281911 1.321469 7 6 0 -1.412370 -0.013418 -0.278139 8 1 0 -1.805735 -0.005345 -1.279435 9 6 0 0.931142 1.213462 -0.250396 10 1 0 0.840946 1.281972 -1.321470 11 1 0 1.301160 2.123400 0.193171 12 6 0 1.022500 -1.199962 -0.263219 13 1 0 1.303026 -2.127700 0.201963 14 1 0 0.801082 -1.272940 -1.310412 15 6 0 1.412368 -0.013353 0.278150 16 1 0 1.805726 -0.005267 1.279448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072829 0.000000 3 H 1.075075 1.808270 0.000000 4 C 2.415193 2.706090 3.392088 0.000000 5 H 3.366106 3.747817 4.251095 1.077796 0.000000 6 H 2.704227 2.555277 3.763007 1.077043 1.792739 7 C 1.361293 2.117498 2.118534 1.419860 2.141324 8 H 2.102505 3.053469 2.432748 2.142568 2.442495 9 C 3.147258 3.408688 4.019598 1.928485 2.411384 10 H 3.484790 4.018813 4.180388 2.369793 2.563213 11 H 4.055765 4.147669 5.000980 2.411372 2.630940 12 C 2.111627 2.409749 2.504437 3.147230 4.055745 13 H 2.504436 2.527085 2.637089 4.019585 5.000970 14 H 2.409748 3.071713 2.527084 3.408640 4.147626 15 C 2.708647 2.747995 3.474785 2.645366 3.485876 16 H 3.234006 2.898860 4.045178 3.167775 4.043865 6 7 8 9 10 6 H 0.000000 7 C 2.136147 0.000000 8 H 3.058187 1.075823 0.000000 9 C 2.369772 2.645383 3.167791 0.000000 10 H 3.132724 2.800715 2.943445 1.077046 0.000000 11 H 2.563177 3.485881 4.043874 1.077800 1.792745 12 C 3.484745 2.708635 3.233994 2.415186 2.704228 13 H 4.180365 3.474775 4.045161 3.392092 3.763007 14 H 4.018755 2.747973 2.898836 2.706057 2.555246 15 C 2.800669 2.878993 3.575237 1.419864 2.136158 16 H 2.943397 3.575232 4.426119 2.142574 3.058196 11 12 13 14 15 11 H 0.000000 12 C 3.366107 0.000000 13 H 4.251109 1.075075 0.000000 14 H 3.747795 1.072830 1.808270 0.000000 15 C 2.141332 1.361293 2.118542 2.117489 0.000000 16 H 2.442501 2.102513 2.432776 3.053470 1.075822 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): 4.5885567 4.0312928 2.4699210 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 231.7535907009 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.chk" B after Tr= 0.000003 -0.000005 0.000000 Rot= 1.000000 0.000002 -0.000044 0.000002 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) = -231.623964649 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-02 9.43D-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= 1.85D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 8.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-10 5.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-12 3.65D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.022700999 0.001858404 0.003939301 2 1 0.000828985 0.000253056 -0.000674307 3 1 -0.000352914 0.000018804 0.000002636 4 6 0.022862145 0.003824138 -0.003355470 5 1 0.000085614 -0.000251626 0.000242450 6 1 -0.000531982 0.000139836 -0.000225159 7 6 -0.000023837 -0.005627640 -0.000684127 8 1 -0.000165490 -0.000213707 0.000036755 9 6 -0.022862786 0.003823477 0.003358967 10 1 0.000531371 0.000138856 0.000227365 11 1 -0.000085623 -0.000254519 -0.000244268 12 6 0.022702113 0.001858492 -0.003941227 13 1 0.000352376 0.000019793 -0.000001700 14 1 -0.000828579 0.000252079 0.000675218 15 6 0.000024297 -0.005625378 0.000680289 16 1 0.000165310 -0.000214065 -0.000036723 ------------------------------------------------------------------- Cartesian Forces: Max 0.022862786 RMS 0.006821955 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 = 0.000017084 at pt 18 Maximum DWI gradient std dev = 0.017239517 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 0.62874 # 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 -1.045422 -1.198100 0.266899 2 1 0 -0.790773 -1.270450 1.305810 3 1 0 -1.308800 -2.128589 -0.201920 4 6 0 -0.908115 1.217095 0.246733 5 1 0 -1.300134 2.121788 -0.190861 6 1 0 -0.846264 1.283626 1.321167 7 6 0 -1.412317 -0.019001 -0.278818 8 1 0 -1.808239 -0.007507 -1.279019 9 6 0 0.908071 1.217143 -0.246728 10 1 0 0.846233 1.283680 -1.321161 11 1 0 1.300036 2.121851 0.190882 12 6 0 1.045468 -1.198039 -0.266911 13 1 0 1.308884 -2.128531 0.201880 14 1 0 0.790822 -1.270369 -1.305825 15 6 0 1.412315 -0.018935 0.278826 16 1 0 1.808229 -0.007432 1.279030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072109 0.000000 3 H 1.074695 1.810526 0.000000 4 C 2.419179 2.706158 3.399329 0.000000 5 H 3.360964 3.742559 4.250400 1.078720 0.000000 6 H 2.703722 2.554725 3.765229 1.078267 1.787383 7 C 1.350072 2.112697 2.113526 1.434697 2.145529 8 H 2.095057 3.051492 2.430755 2.153554 2.444618 9 C 3.148546 3.388888 4.013782 1.882030 2.386980 10 H 3.501361 4.013022 4.188132 2.353819 2.566494 11 H 4.065591 4.137904 5.002655 2.386972 2.628043 12 C 2.157956 2.418776 2.532335 3.148522 4.065573 13 H 2.532328 2.522603 2.648646 4.013765 5.002642 14 H 2.418776 3.053208 2.522610 3.388849 4.137870 15 C 2.725994 2.733968 3.476525 2.629295 3.487216 16 H 3.253525 2.889765 4.050727 3.153352 4.044265 6 7 8 9 10 6 H 0.000000 7 C 2.139440 0.000000 8 H 3.058331 1.075774 0.000000 9 C 2.353807 2.629311 3.153368 0.000000 10 H 3.137904 2.807935 2.952145 1.078266 0.000000 11 H 2.566470 3.487223 4.044274 1.078720 1.787385 12 C 3.501329 2.725982 3.253517 2.419171 2.703714 13 H 4.188113 3.476510 4.050711 3.399328 3.765220 14 H 4.012982 2.733951 2.889751 2.706131 2.554696 15 C 2.807903 2.879151 3.577566 1.434697 2.139443 16 H 2.952108 3.577561 4.429725 2.153557 3.058334 11 12 13 14 15 11 H 0.000000 12 C 3.360960 0.000000 13 H 4.250406 1.074694 0.000000 14 H 3.742537 1.072109 1.810526 0.000000 15 C 2.145531 1.350072 2.113531 2.112690 0.000000 16 H 2.444622 2.095062 2.430773 3.051492 1.075773 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): 4.5851730 4.0271614 2.4669845 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 231.7298740912 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.628957102 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-02 8.61D-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= 1.83D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-10 4.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-12 3.89D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.029258297 0.001573241 0.005332655 2 1 0.000919760 0.000289704 -0.000777585 3 1 -0.000881271 -0.000032370 0.000123068 4 6 0.029337793 0.004503263 -0.004774430 5 1 0.000285843 -0.000273034 0.000257843 6 1 -0.000356569 0.000154372 -0.000301715 7 6 0.000084438 -0.006010540 -0.001160435 8 1 -0.000316317 -0.000203314 0.000060167 9 6 -0.029339554 0.004501209 0.004776663 10 1 0.000356030 0.000154080 0.000301803 11 1 -0.000285378 -0.000273193 -0.000258174 12 6 0.029259196 0.001573953 -0.005333030 13 1 0.000881087 -0.000032064 -0.000122417 14 1 -0.000919511 0.000288942 0.000777495 15 6 -0.000083586 -0.006010747 0.001158409 16 1 0.000316334 -0.000203502 -0.000060316 ------------------------------------------------------------------- Cartesian Forces: Max 0.029339554 RMS 0.008735079 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 = 0.000017522 at pt 28 Maximum DWI gradient std dev = 0.010890994 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 0.94306 # 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 -1.068572 -1.196945 0.270946 2 1 0 -0.782307 -1.268165 1.301077 3 1 0 -1.319203 -2.129402 -0.200331 4 6 0 -0.885059 1.220428 0.242750 5 1 0 -1.296893 2.120228 -0.188996 6 1 0 -0.848308 1.284980 1.319619 7 6 0 -1.412174 -0.023477 -0.279754 8 1 0 -1.811711 -0.008902 -1.278425 9 6 0 0.885014 1.220474 -0.242743 10 1 0 0.848272 1.285032 -1.319612 11 1 0 1.296798 2.120290 0.189015 12 6 0 1.068618 -1.196883 -0.270959 13 1 0 1.319286 -2.129342 0.200296 14 1 0 0.782359 -1.268090 -1.301091 15 6 0 1.412173 -0.023411 0.279761 16 1 0 1.811702 -0.008829 1.278436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071535 0.000000 3 H 1.074428 1.812239 0.000000 4 C 2.424492 2.706235 3.406781 0.000000 5 H 3.356681 3.737154 4.249703 1.079654 0.000000 6 H 2.703365 2.554066 3.766961 1.079428 1.781793 7 C 1.341029 2.108319 2.109472 1.448502 2.148720 8 H 2.089079 3.049466 2.429273 2.164234 2.446444 9 C 3.150284 3.369965 4.010242 1.835446 2.360754 10 H 3.516301 4.005698 4.196319 2.334435 2.564679 11 H 4.075014 4.128074 5.005491 2.360750 2.621092 12 C 2.204823 2.429465 2.564424 3.150261 4.074995 13 H 2.564415 2.523894 2.668732 4.010224 5.005475 14 H 2.429467 3.036356 2.523905 3.369933 4.128044 15 C 2.744331 2.721808 3.482255 2.612619 3.486253 16 H 3.274543 2.883630 4.060314 3.139464 4.043463 6 7 8 9 10 6 H 0.000000 7 C 2.141961 0.000000 8 H 3.058122 1.075726 0.000000 9 C 2.334425 2.612633 3.139479 0.000000 10 H 3.137503 2.811248 2.958289 1.079428 0.000000 11 H 2.564662 3.486260 4.043473 1.079654 1.781794 12 C 3.516275 2.744319 3.274536 2.424484 2.703355 13 H 4.196301 3.482239 4.060299 3.406779 3.766951 14 H 4.005667 2.721794 2.883621 2.706213 2.554040 15 C 2.811221 2.879234 3.580724 1.448502 2.141962 16 H 2.958258 3.580718 4.434710 2.164237 3.058124 11 12 13 14 15 11 H 0.000000 12 C 3.356677 0.000000 13 H 4.249707 1.074427 0.000000 14 H 3.737137 1.071536 1.812239 0.000000 15 C 2.148721 1.341029 2.109475 2.108314 0.000000 16 H 2.446449 2.089083 2.429286 3.049466 1.075726 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): 4.5809373 4.0209015 2.4629261 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 231.6958207555 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.634823724 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-02 7.74D-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 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 8.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-12 4.07D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.19D-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 -0.032453438 0.000844272 0.006268346 2 1 0.000772117 0.000256379 -0.000796471 3 1 -0.001563474 -0.000067413 0.000307991 4 6 0.031996959 0.004354613 -0.005692801 5 1 0.000569729 -0.000262567 0.000216223 6 1 -0.000003689 0.000128905 -0.000400746 7 6 0.000262444 -0.005140081 -0.001588221 8 1 -0.000463739 -0.000112842 0.000088243 9 6 -0.031998493 0.004352580 0.005694255 10 1 0.000003230 0.000128754 0.000400855 11 1 -0.000569537 -0.000262672 -0.000216375 12 6 0.032454203 0.000844856 -0.006268506 13 1 0.001563351 -0.000067221 -0.000307549 14 1 -0.000771913 0.000255839 0.000796410 15 6 -0.000261560 -0.005140442 0.001586706 16 1 0.000463811 -0.000112959 -0.000088360 ------------------------------------------------------------------- Cartesian Forces: Max 0.032454203 RMS 0.009579024 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 = 0.000014780 at pt 33 Maximum DWI gradient std dev = 0.007888930 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 1.25735 # 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 -1.091967 -1.196446 0.275330 2 1 0 -0.776229 -1.266457 1.296441 3 1 0 -1.335088 -2.130143 -0.197056 4 6 0 -0.862350 1.223272 0.238513 5 1 0 -1.291302 2.118782 -0.187650 6 1 0 -0.847044 1.285920 1.317044 7 6 0 -1.411904 -0.026827 -0.280914 8 1 0 -1.816160 -0.009278 -1.277601 9 6 0 0.862304 1.223317 -0.238506 10 1 0 0.847004 1.285970 -1.317037 11 1 0 1.291208 2.118844 0.187668 12 6 0 1.092014 -1.196384 -0.275343 13 1 0 1.335170 -2.130082 0.197024 14 1 0 0.776282 -1.266386 -1.296456 15 6 0 1.411904 -0.026761 0.280920 16 1 0 1.816151 -0.009206 1.277610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071101 0.000000 3 H 1.074266 1.813508 0.000000 4 C 2.430867 2.706544 3.414469 0.000000 5 H 3.353330 3.731979 4.249161 1.080533 0.000000 6 H 2.703201 2.553442 3.768312 1.080458 1.776268 7 C 1.334083 2.104475 2.106389 1.461014 2.151018 8 H 2.084566 3.047564 2.428389 2.174290 2.447879 9 C 3.152532 3.352585 4.009482 1.789408 2.332908 10 H 3.529537 3.997504 4.205439 2.312047 2.557624 11 H 4.083914 4.118730 5.009924 2.332906 2.609640 12 C 2.252335 2.442488 2.601703 3.152511 4.083896 13 H 2.601692 2.532305 2.699180 4.009464 5.009907 14 H 2.442491 3.022153 2.532319 3.352558 4.118703 15 C 2.763614 2.712205 3.492655 2.595499 3.482849 16 H 3.297158 2.881227 4.074717 3.126195 4.041235 6 7 8 9 10 6 H 0.000000 7 C 2.143791 0.000000 8 H 3.057599 1.075693 0.000000 9 C 2.312039 2.595512 3.126208 0.000000 10 H 3.131802 2.810632 2.961700 1.080457 0.000000 11 H 2.557611 3.482856 4.041244 1.080533 1.776269 12 C 3.529515 2.763603 3.297152 2.430859 2.703190 13 H 4.205421 3.492638 4.074703 3.414465 3.768302 14 H 3.997479 2.712193 2.881220 2.706525 2.553419 15 C 2.810610 2.879158 3.584646 1.461013 2.143791 16 H 2.961674 3.584640 4.441034 2.174292 3.057600 11 12 13 14 15 11 H 0.000000 12 C 3.353326 0.000000 13 H 4.249164 1.074266 0.000000 14 H 3.731964 1.071102 1.813508 0.000000 15 C 2.151020 1.334082 2.106391 2.104471 0.000000 16 H 2.447884 2.084570 2.428399 3.047564 1.075693 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): 4.5763230 4.0117794 2.4576655 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 231.6490906122 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.640976118 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 6.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 8.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 4.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-12 3.94D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033123026 0.000147382 0.006699460 2 1 0.000469628 0.000164927 -0.000741854 3 1 -0.002273975 -0.000071975 0.000508504 4 6 0.031398495 0.003603249 -0.006017533 5 1 0.000839722 -0.000224457 0.000148351 6 1 0.000369933 0.000079236 -0.000467030 7 6 0.000467846 -0.003721903 -0.001850159 8 1 -0.000581645 0.000024671 0.000120456 9 6 -0.031399867 0.003601324 0.006018613 10 1 -0.000370303 0.000079147 0.000467111 11 1 -0.000839642 -0.000224547 -0.000148423 12 6 0.033123734 0.000147938 -0.006699496 13 1 0.002273892 -0.000071824 -0.000508189 14 1 -0.000469478 0.000164534 0.000741810 15 6 -0.000467035 -0.003722299 0.001848933 16 1 0.000581720 0.000024597 -0.000120554 ------------------------------------------------------------------- Cartesian Forces: Max 0.033123734 RMS 0.009579456 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= -0.0033189429 Current lowest Hessian eigenvalue = 0.0004385838 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011639 at pt 45 Maximum DWI gradient std dev = 0.006459444 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 1.57162 # 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 -1.115758 -1.196409 0.280003 2 1 0 -0.772999 -1.265598 1.292097 3 1 0 -1.357211 -2.130648 -0.192006 4 6 0 -0.840474 1.225511 0.234172 5 1 0 -1.283548 2.117536 -0.186798 6 1 0 -0.842841 1.286374 1.313775 7 6 0 -1.411502 -0.029135 -0.282236 8 1 0 -1.821569 -0.008439 -1.276473 9 6 0 0.840427 1.225554 -0.234164 10 1 0 0.842798 1.286424 -1.313766 11 1 0 1.283455 2.117597 0.186817 12 6 0 1.115805 -1.196347 -0.280015 13 1 0 1.357292 -2.130585 0.191977 14 1 0 0.773054 -1.265530 -1.292113 15 6 0 1.411502 -0.029070 0.282241 16 1 0 1.821561 -0.008366 1.276482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070797 0.000000 3 H 1.074194 1.814436 0.000000 4 C 2.437946 2.707283 3.422345 0.000000 5 H 3.350864 3.727383 4.248825 1.081314 0.000000 6 H 2.703217 2.553020 3.769349 1.081320 1.771094 7 C 1.328949 2.101202 2.104149 1.472035 2.152598 8 H 2.081360 3.045900 2.428059 2.183399 2.448801 9 C 3.155461 3.337433 4.011917 1.744926 2.304158 10 H 3.541258 3.989254 4.216013 2.287625 2.546007 11 H 4.092376 4.110555 5.016394 2.304156 2.594049 12 C 2.300760 2.458438 2.645085 3.155442 4.092359 13 H 2.645073 2.548845 2.741527 4.011900 5.016377 14 H 2.458441 3.011382 2.548860 3.337409 4.110531 15 C 2.783834 2.705709 3.508178 2.578310 3.477242 16 H 3.321484 2.883161 4.094524 3.113726 4.037617 6 7 8 9 10 6 H 0.000000 7 C 2.145039 0.000000 8 H 3.056769 1.075682 0.000000 9 C 2.287620 2.578321 3.113739 0.000000 10 H 3.121755 2.806532 2.962586 1.081319 0.000000 11 H 2.545997 3.477249 4.037625 1.081313 1.771094 12 C 3.541238 2.783823 3.321479 2.437938 2.703207 13 H 4.215997 3.508161 4.094510 3.422341 3.769339 14 H 3.989233 2.705699 2.883156 2.707267 2.552999 15 C 2.806514 2.878887 3.589257 1.472034 2.145038 16 H 2.962563 3.589252 4.448593 2.183400 3.056770 11 12 13 14 15 11 H 0.000000 12 C 3.350860 0.000000 13 H 4.248827 1.074194 0.000000 14 H 3.727370 1.070797 1.814436 0.000000 15 C 2.152599 1.328948 2.104151 2.101199 0.000000 16 H 2.448806 2.081363 2.428067 3.045900 1.075682 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): 4.5719844 3.9986099 2.4510097 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 231.5848839160 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.646984065 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 6.24D-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= 1.80D-03 9.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 9.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 4.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-12 3.67D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032138937 -0.000258702 0.006664050 2 1 0.000105329 0.000039601 -0.000640486 3 1 -0.002897803 -0.000033121 0.000682196 4 6 0.028268386 0.002533733 -0.005717772 5 1 0.001004896 -0.000174399 0.000086697 6 1 0.000641625 0.000016996 -0.000472928 7 6 0.000606412 -0.002296042 -0.001907497 8 1 -0.000657790 0.000172884 0.000154653 9 6 -0.028269587 0.002532024 0.005718611 10 1 -0.000641918 0.000016938 0.000472990 11 1 -0.001004873 -0.000174486 -0.000086726 12 6 0.032139593 -0.000258171 -0.006664024 13 1 0.002897756 -0.000032983 -0.000681966 14 1 -0.000105220 0.000039316 0.000640459 15 6 -0.000605725 -0.002296429 0.001906479 16 1 0.000657856 0.000172841 -0.000154735 ------------------------------------------------------------------- Cartesian Forces: Max 0.032139593 RMS 0.008982368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008719 at pt 33 Maximum DWI gradient std dev = 0.005520538 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.88587 # 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 -1.140203 -1.196607 0.284905 2 1 0 -0.772983 -1.265830 1.288180 3 1 0 -1.386166 -2.130628 -0.185197 4 6 0 -0.820080 1.227050 0.229963 5 1 0 -1.274266 2.116497 -0.186282 6 1 0 -0.836458 1.286240 1.310223 7 6 0 -1.411028 -0.030543 -0.283647 8 1 0 -1.827922 -0.006255 -1.274971 9 6 0 0.820032 1.227092 -0.229955 10 1 0 0.836413 1.286289 -1.310214 11 1 0 1.274173 2.116558 0.186300 12 6 0 1.140251 -1.196545 -0.284918 13 1 0 1.386248 -2.130564 0.185169 14 1 0 0.773038 -1.265764 -1.288196 15 6 0 1.411029 -0.030478 0.283652 16 1 0 1.827914 -0.006183 1.274979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070609 0.000000 3 H 1.074192 1.815134 0.000000 4 C 2.445325 2.708596 3.430279 0.000000 5 H 3.349127 3.723635 4.248599 1.081971 0.000000 6 H 2.703344 2.552954 3.770072 1.082004 1.766503 7 C 1.325256 2.098494 2.102538 1.481403 2.153593 8 H 2.079209 3.044531 2.428109 2.191259 2.449052 9 C 3.159418 3.325220 4.017909 1.703376 2.275749 10 H 3.551928 3.981849 4.228575 2.262659 2.531291 11 H 4.100732 4.104331 5.025336 2.275747 2.575532 12 C 2.350567 2.477882 2.695411 3.159400 4.100716 13 H 2.695399 2.574233 2.797043 4.017892 5.025320 14 H 2.477886 3.004645 2.574249 3.325199 4.104309 15 C 2.805110 2.702791 3.529129 2.561661 3.470036 16 H 3.347697 2.889904 4.120157 3.102385 4.032937 6 7 8 9 10 6 H 0.000000 7 C 2.145803 0.000000 8 H 3.055613 1.075692 0.000000 9 C 2.262654 2.561671 3.102396 0.000000 10 H 3.108889 2.799800 2.961519 1.082004 0.000000 11 H 2.531283 3.470043 4.032945 1.081971 1.766504 12 C 3.551911 2.805100 3.347692 2.445318 2.703334 13 H 4.228559 3.529112 4.120143 3.430274 3.770063 14 H 3.981831 2.702782 2.889901 2.708582 2.552935 15 C 2.799784 2.878512 3.594536 1.481402 2.145802 16 H 2.961499 3.594531 4.457284 2.191260 3.055615 11 12 13 14 15 11 H 0.000000 12 C 3.349124 0.000000 13 H 4.248600 1.074192 0.000000 14 H 3.723624 1.070609 1.815134 0.000000 15 C 2.153594 1.325256 2.102540 2.098492 0.000000 16 H 2.449057 2.079211 2.428116 3.044531 1.075692 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): 4.5686376 3.9796441 2.4425752 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 231.4917243519 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.652558762 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 5.77D-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= 1.82D-03 9.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 9.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-10 4.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-12 3.65D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030174020 -0.000336226 0.006255254 2 1 -0.000251246 -0.000092557 -0.000518888 3 1 -0.003350313 0.000053389 0.000801743 4 6 0.023361731 0.001393306 -0.004853031 5 1 0.001015263 -0.000129288 0.000053634 6 1 0.000752609 -0.000050479 -0.000416730 7 6 0.000562280 -0.001139400 -0.001779899 8 1 -0.000690249 0.000301994 0.000185304 9 6 -0.023362755 0.001391898 0.004853693 10 1 -0.000752836 -0.000050518 0.000416777 11 1 -0.001015268 -0.000129370 -0.000053640 12 6 0.030174619 -0.000335727 -0.006255198 13 1 0.003350297 0.000053522 -0.000801572 14 1 0.000251324 -0.000092762 0.000518874 15 6 -0.000561740 -0.001139755 0.001779051 16 1 0.000690304 0.000301972 -0.000185373 ------------------------------------------------------------------- Cartesian Forces: Max 0.030174619 RMS 0.008011467 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 = 0.000006369 at pt 33 Maximum DWI gradient std dev = 0.005030286 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 2.20006 # 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 -1.165608 -1.196820 0.289972 2 1 0 -0.776523 -1.267336 1.284786 3 1 0 -1.422293 -2.129693 -0.176766 4 6 0 -0.802002 1.227820 0.226203 5 1 0 -1.264495 2.115597 -0.185810 6 1 0 -0.828944 1.285367 1.306855 7 6 0 -1.410655 -0.031203 -0.285069 8 1 0 -1.835197 -0.002682 -1.273053 9 6 0 0.801953 1.227862 -0.226194 10 1 0 0.828897 1.285416 -1.306846 11 1 0 1.264402 2.115657 0.185828 12 6 0 1.165657 -1.196757 -0.289984 13 1 0 1.422374 -2.129627 0.176739 14 1 0 0.776579 -1.267272 -1.284801 15 6 0 1.410656 -0.031138 0.285073 16 1 0 1.835190 -0.002610 1.273061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070521 0.000000 3 H 1.074235 1.815712 0.000000 4 C 2.452582 2.710545 3.438028 0.000000 5 H 3.347873 3.720888 4.248231 1.082498 0.000000 6 H 2.703451 2.553336 3.770388 1.082519 1.762679 7 C 1.322643 2.096329 2.101315 1.488959 2.154058 8 H 2.077827 3.043466 2.428274 2.197589 2.448449 9 C 3.164934 3.316724 4.027764 1.666533 2.249425 10 H 3.562215 3.976238 4.243572 2.239059 2.515594 11 H 4.109538 4.100942 5.037142 2.249424 2.556059 12 C 2.402321 2.501388 2.753301 3.164918 4.109523 13 H 2.753289 2.608919 2.866547 4.027747 5.037126 14 H 2.501392 3.002483 2.608936 3.316706 4.100923 15 C 2.827716 2.703954 3.555675 2.546428 3.462173 16 H 3.376002 2.901847 4.151827 3.092676 4.027797 6 7 8 9 10 6 H 0.000000 7 C 2.146152 0.000000 8 H 3.054103 1.075715 0.000000 9 C 2.239056 2.546437 3.092686 0.000000 10 H 3.095136 2.791613 2.959347 1.082518 0.000000 11 H 2.515588 3.462179 4.027804 1.082498 1.762679 12 C 3.562199 2.827706 3.375998 2.452575 2.703442 13 H 4.243557 3.555658 4.151815 3.438024 3.770379 14 H 3.976223 2.703946 2.901844 2.710532 2.553319 15 C 2.791600 2.878344 3.600574 1.488958 2.146151 16 H 2.959330 3.600569 4.467039 2.197590 3.054104 11 12 13 14 15 11 H 0.000000 12 C 3.347870 0.000000 13 H 4.248232 1.074235 0.000000 14 H 3.720877 1.070521 1.815712 0.000000 15 C 2.154059 1.322643 2.101316 2.096327 0.000000 16 H 2.448454 2.077829 2.428279 3.043466 1.075714 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): 4.5669699 3.9526450 2.4317751 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 231.3487976845 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.657535155 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 5.32D-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= 1.85D-03 8.38D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 9.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 4.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 4.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027685151 -0.000178801 0.005583635 2 1 -0.000558220 -0.000207539 -0.000395652 3 1 -0.003579008 0.000179043 0.000854930 4 6 0.017539253 0.000370228 -0.003597470 5 1 0.000874921 -0.000098677 0.000057030 6 1 0.000708163 -0.000117581 -0.000314810 7 6 0.000239385 -0.000338541 -0.001516780 8 1 -0.000683755 0.000392379 0.000205005 9 6 -0.017540102 0.000369159 0.003597992 10 1 -0.000708334 -0.000117604 0.000314846 11 1 -0.000874939 -0.000098748 -0.000057021 12 6 0.027685685 -0.000178336 -0.005583568 13 1 0.003579018 0.000179175 -0.000854803 14 1 0.000558277 -0.000207684 0.000395649 15 6 -0.000238994 -0.000338848 0.001516082 16 1 0.000683800 0.000392374 -0.000205064 ------------------------------------------------------------------- Cartesian Forces: Max 0.027685685 RMS 0.006883020 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 = 0.000004334 at pt 33 Maximum DWI gradient std dev = 0.004929540 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 2.51416 # 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 -1.192156 -1.196863 0.295098 2 1 0 -0.783936 -1.270191 1.282004 3 1 0 -1.465272 -2.127426 -0.167050 4 6 0 -0.787144 1.227793 0.223241 5 1 0 -1.255522 2.114721 -0.184988 6 1 0 -0.821471 1.283578 1.304139 7 6 0 -1.410706 -0.031269 -0.286412 8 1 0 -1.843327 0.002203 -1.270759 9 6 0 0.787095 1.227833 -0.223231 10 1 0 0.821423 1.283627 -1.304129 11 1 0 1.255428 2.114781 0.185006 12 6 0 1.192205 -1.196799 -0.295110 13 1 0 1.465353 -2.127359 0.167025 14 1 0 0.783992 -1.270128 -1.282019 15 6 0 1.410708 -0.031205 0.286415 16 1 0 1.843321 0.002275 1.270765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070516 0.000000 3 H 1.074300 1.816267 0.000000 4 C 2.459300 2.713100 3.445240 0.000000 5 H 3.346803 3.719151 4.247368 1.082899 0.000000 6 H 2.703360 2.554141 3.770123 1.082881 1.759743 7 C 1.320805 2.094683 2.100261 1.494595 2.153984 8 H 2.076942 3.042678 2.428254 2.202187 2.446865 9 C 3.172578 3.312702 4.041544 1.636327 2.227176 10 H 3.572794 3.973316 4.261127 2.218888 2.501378 11 H 4.119438 4.101273 5.051977 2.227176 2.538063 12 C 2.456323 2.529389 2.818625 3.172564 4.119425 13 H 2.818614 2.652775 2.949605 4.041529 5.051962 14 H 2.529393 3.005430 2.652792 3.312686 4.101256 15 C 2.851970 2.709749 3.587622 2.533697 3.454852 16 H 3.406461 2.919207 4.189239 3.085214 4.022993 6 7 8 9 10 6 H 0.000000 7 C 2.146130 0.000000 8 H 3.052246 1.075741 0.000000 9 C 2.218885 2.533705 3.085223 0.000000 10 H 3.082557 2.783361 2.957035 1.082880 0.000000 11 H 2.501373 3.454857 4.022999 1.082899 1.759744 12 C 3.572781 2.851961 3.406457 2.459294 2.703352 13 H 4.261113 3.587606 4.189227 3.445236 3.770115 14 H 3.973303 2.709742 2.919205 2.713089 2.554125 15 C 2.783350 2.878977 3.607582 1.494594 2.146129 16 H 2.957020 3.607577 4.477802 2.202188 3.052248 11 12 13 14 15 11 H 0.000000 12 C 3.346800 0.000000 13 H 4.247369 1.074300 0.000000 14 H 3.719142 1.070516 1.816267 0.000000 15 C 2.153985 1.320805 2.100262 2.094681 0.000000 16 H 2.446870 2.076944 2.428259 3.042679 1.075741 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): 4.5675470 3.9154965 2.4179802 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 231.1292168601 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.661867453 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 7.53D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 8.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-12 3.30D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024982085 0.000075717 0.004760998 2 1 -0.000793590 -0.000287242 -0.000281796 3 1 -0.003566794 0.000320444 0.000842075 4 6 0.011843745 -0.000412192 -0.002237660 5 1 0.000641969 -0.000082673 0.000090343 6 1 0.000564240 -0.000177789 -0.000195989 7 6 -0.000383833 0.000128294 -0.001179154 8 1 -0.000647956 0.000435733 0.000207581 9 6 -0.011844429 -0.000412934 0.002238066 10 1 -0.000564365 -0.000177798 0.000196016 11 1 -0.000641990 -0.000082729 -0.000090324 12 6 0.024982552 0.000076150 -0.004760932 13 1 0.003566824 0.000320573 -0.000841981 14 1 0.000793631 -0.000287343 0.000281802 15 6 0.000384087 0.000128048 0.001178590 16 1 0.000647995 0.000435739 -0.000207635 ------------------------------------------------------------------- Cartesian Forces: Max 0.024982552 RMS 0.005808030 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 = 0.005025622 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 2.82814 # 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 -1.219706 -1.196615 0.300115 2 1 0 -0.795320 -1.274257 1.279914 3 1 0 -1.513595 -2.123560 -0.156661 4 6 0 -0.776056 1.227013 0.221322 5 1 0 -1.248434 2.113773 -0.183426 6 1 0 -0.815001 1.280751 1.302409 7 6 0 -1.411617 -0.030901 -0.287578 8 1 0 -1.852145 0.008139 -1.268233 9 6 0 0.776005 1.227052 -0.221312 10 1 0 0.814952 1.280800 -1.302398 11 1 0 1.248340 2.113832 0.183445 12 6 0 1.219755 -1.196551 -0.300127 13 1 0 1.513677 -2.123491 0.156637 14 1 0 0.795377 -1.274196 -1.279930 15 6 0 1.411619 -0.030837 0.287581 16 1 0 1.852139 0.008211 1.268239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070579 0.000000 3 H 1.074356 1.816861 0.000000 4 C 2.465158 2.716126 3.451546 0.000000 5 H 3.345640 3.718256 4.245706 1.083193 0.000000 6 H 2.702909 2.555183 3.769117 1.083122 1.757696 7 C 1.319508 2.093511 2.099228 1.498421 2.153394 8 H 2.076325 3.042116 2.427828 2.205084 2.444375 9 C 3.182595 3.313502 4.058701 1.613945 2.210444 10 H 3.584057 3.973617 4.280713 2.203615 2.490683 11 H 4.130850 4.105842 5.069462 2.210444 2.523584 12 C 2.512222 2.561855 2.889833 3.182583 4.130838 13 H 2.889822 2.704519 3.043441 4.058687 5.069449 14 H 2.561859 3.013822 2.704534 3.313488 4.105827 15 C 2.878032 2.720552 3.624047 2.524381 3.449215 16 H 3.438764 2.941751 4.231188 3.080409 4.019238 6 7 8 9 10 6 H 0.000000 7 C 2.145796 0.000000 8 H 3.050148 1.075766 0.000000 9 C 2.203613 2.524387 3.080417 0.000000 10 H 3.072746 2.776334 2.955374 1.083122 0.000000 11 H 2.490680 3.449220 4.019244 1.083193 1.757697 12 C 3.584045 2.878023 3.438761 2.465153 2.702902 13 H 4.280701 3.624032 4.231177 3.451542 3.769111 14 H 3.973606 2.720546 2.941750 2.716116 2.555169 15 C 2.776325 2.881227 3.615831 1.498420 2.145795 16 H 2.955362 3.615826 4.489477 2.205085 3.050150 11 12 13 14 15 11 H 0.000000 12 C 3.345638 0.000000 13 H 4.245707 1.074356 0.000000 14 H 3.718248 1.070579 1.816860 0.000000 15 C 2.153395 1.319508 2.099229 2.093510 0.000000 16 H 2.444379 2.076327 2.427832 3.042117 1.075766 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): 4.5706706 3.8674954 2.4009072 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 230.8135479947 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.665610591 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-02 4.66D-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= 1.96D-03 7.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 9.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 5.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-10 4.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 3.00D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022290192 0.000312143 0.003900228 2 1 -0.000948560 -0.000323297 -0.000184591 3 1 -0.003345457 0.000441481 0.000773704 4 6 0.007266377 -0.000916418 -0.001078740 5 1 0.000405560 -0.000074923 0.000136830 6 1 0.000399911 -0.000223981 -0.000091727 7 6 -0.001203007 0.000348210 -0.000830946 8 1 -0.000596026 0.000436897 0.000192005 9 6 -0.007266916 -0.000916900 0.001079052 10 1 -0.000399998 -0.000223979 0.000091749 11 1 -0.000405580 -0.000074964 -0.000136807 12 6 0.022290593 0.000312548 -0.003900168 13 1 0.003345500 0.000441607 -0.000773638 14 1 0.000948590 -0.000323368 0.000184604 15 6 0.001203148 0.000348032 0.000830498 16 1 0.000596059 0.000436911 -0.000192053 ------------------------------------------------------------------- Cartesian Forces: Max 0.022290593 RMS 0.004929724 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 = 0.005249245 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 3.14211 # 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 -1.247855 -1.196043 0.304832 2 1 0 -0.810382 -1.279173 1.278536 3 1 0 -1.564785 -2.118144 -0.146355 4 6 0 -0.768450 1.225594 0.220447 5 1 0 -1.243534 2.112732 -0.180884 6 1 0 -0.809861 1.276895 1.301722 7 6 0 -1.413774 -0.030242 -0.288493 8 1 0 -1.861420 0.014760 -1.265688 9 6 0 0.768400 1.225633 -0.220437 10 1 0 0.809810 1.276945 -1.301711 11 1 0 1.243440 2.112790 0.180903 12 6 0 1.247905 -1.195978 -0.304844 13 1 0 1.564868 -2.118073 0.146332 14 1 0 0.810439 -1.279113 -1.278551 15 6 0 1.413776 -0.030178 0.288495 16 1 0 1.861415 0.014832 1.265693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070697 0.000000 3 H 1.074376 1.817501 0.000000 4 C 2.470076 2.719406 3.456773 0.000000 5 H 3.344238 3.717868 4.243195 1.083413 0.000000 6 H 2.702046 2.556174 3.767377 1.083283 1.756364 7 C 1.318581 2.092723 2.098176 1.500862 2.152417 8 H 2.075823 3.041714 2.426969 2.206649 2.441326 9 C 3.194637 3.318663 4.078000 1.598839 2.199178 10 H 3.595919 3.976989 4.301183 2.193287 2.484153 11 H 4.143704 4.114413 5.088617 2.199178 2.513151 12 C 2.569148 2.598184 2.964242 3.194626 4.143693 13 H 2.964232 2.761784 3.143309 4.077987 5.088605 14 H 2.598187 3.027500 2.761799 3.318651 4.114400 15 C 2.905819 2.736247 3.663403 2.518672 3.445819 16 H 3.472323 2.968688 4.275782 3.078096 4.016774 6 7 8 9 10 6 H 0.000000 7 C 2.145251 0.000000 8 H 3.048009 1.075789 0.000000 9 C 2.193286 2.518677 3.078103 0.000000 10 H 3.066138 2.771222 2.954637 1.083283 0.000000 11 H 2.484150 3.445824 4.016778 1.083413 1.756364 12 C 3.595909 2.905812 3.472320 2.470072 2.702040 13 H 4.301172 3.663389 4.275772 3.456769 3.767371 14 H 3.976979 2.736241 2.968687 2.719398 2.556162 15 C 2.771215 2.885819 3.625522 1.500861 2.145251 16 H 2.954626 3.625519 4.501932 2.206650 3.048010 11 12 13 14 15 11 H 0.000000 12 C 3.344236 0.000000 13 H 4.243196 1.074376 0.000000 14 H 3.717862 1.070698 1.817501 0.000000 15 C 2.152418 1.318581 2.098177 2.092722 0.000000 16 H 2.441330 2.075824 2.426972 3.041714 1.075789 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): 4.5763021 3.8101788 2.3809069 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 230.4045494832 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.668864276 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.58D-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= 2.01D-03 9.00D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 9.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 4.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-12 2.69D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019757963 0.000481178 0.003098942 2 1 -0.001027200 -0.000320811 -0.000109449 3 1 -0.002994301 0.000511357 0.000668491 4 6 0.004235392 -0.001197153 -0.000276414 5 1 0.000233949 -0.000068509 0.000179696 6 1 0.000274600 -0.000252663 -0.000019521 7 6 -0.002015885 0.000434483 -0.000524371 8 1 -0.000539789 0.000412106 0.000164406 9 6 -0.004235813 -0.001197462 0.000276653 10 1 -0.000274660 -0.000252656 0.000019538 11 1 -0.000233967 -0.000068540 -0.000179671 12 6 0.019758302 0.000481560 -0.003098888 13 1 0.002994350 0.000511477 -0.000668448 14 1 0.001027221 -0.000320860 0.000109466 15 6 0.002015944 0.000434370 0.000524020 16 1 0.000539818 0.000412123 -0.000164450 ------------------------------------------------------------------- Cartesian Forces: Max 0.019758302 RMS 0.004261067 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 = 0.005698080 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 3.45621 # 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 -1.276237 -1.195173 0.309119 2 1 0 -0.828545 -1.284512 1.277795 3 1 0 -1.616528 -2.111492 -0.136748 4 6 0 -0.763379 1.223653 0.220426 5 1 0 -1.240295 2.111647 -0.177299 6 1 0 -0.805720 1.272117 1.301912 7 6 0 -1.417342 -0.029379 -0.289133 8 1 0 -1.870962 0.021787 -1.263295 9 6 0 0.763328 1.223691 -0.220415 10 1 0 0.805668 1.272167 -1.301901 11 1 0 1.240201 2.111704 0.177319 12 6 0 1.276287 -1.195108 -0.309131 13 1 0 1.616612 -2.111419 0.136726 14 1 0 0.828602 -1.284452 -1.277810 15 6 0 1.417344 -0.029315 0.289134 16 1 0 1.870957 0.021859 1.263299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070861 0.000000 3 H 1.074354 1.818171 0.000000 4 C 2.474188 2.722713 3.461015 0.000000 5 H 3.342596 3.717625 4.240059 1.083590 0.000000 6 H 2.700842 2.556845 3.765098 1.083400 1.755486 7 C 1.317912 2.092201 2.097163 1.502466 2.151242 8 H 2.075373 3.041412 2.425844 2.207408 2.438164 9 C 3.207980 3.327128 4.098068 1.589080 2.191992 10 H 3.607974 3.982724 4.321315 2.186720 2.481012 11 H 4.157556 4.126142 5.108319 2.191992 2.505716 12 C 2.626331 2.637545 3.039384 3.207970 4.157546 13 H 3.039375 2.822163 3.244685 4.098057 5.108309 14 H 2.637549 3.045859 2.822176 3.327117 4.126130 15 C 2.935132 2.756263 3.704216 2.515990 3.444463 16 H 3.506631 2.999021 4.321328 3.077600 4.015274 6 7 8 9 10 6 H 0.000000 7 C 2.144621 0.000000 8 H 3.046039 1.075816 0.000000 9 C 2.186718 2.515994 3.077606 0.000000 10 H 3.062093 2.767940 2.954537 1.083400 0.000000 11 H 2.481010 3.444466 4.015278 1.083590 1.755487 12 C 3.607965 2.935125 3.506628 2.474184 2.700837 13 H 4.321304 3.704203 4.321319 3.461012 3.765094 14 H 3.982716 2.756258 2.999020 2.722706 2.556836 15 C 2.767934 2.893067 3.636702 1.502465 2.144620 16 H 2.954528 3.636699 4.515046 2.207408 3.046040 11 12 13 14 15 11 H 0.000000 12 C 3.342595 0.000000 13 H 4.240060 1.074354 0.000000 14 H 3.717620 1.070861 1.818171 0.000000 15 C 2.151243 1.317911 2.097163 2.092200 0.000000 16 H 2.438168 2.075374 2.425847 3.041413 1.075816 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): 4.5842252 3.7464014 2.3587553 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 229.9244974928 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.671716455 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 4.53D-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= 2.04D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-05 9.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 4.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 4.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.51D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017449152 0.000589949 0.002409664 2 1 -0.001044897 -0.000294403 -0.000057432 3 1 -0.002600953 0.000526762 0.000548800 4 6 0.002509311 -0.001346344 0.000209284 5 1 0.000139774 -0.000060828 0.000211568 6 1 0.000203250 -0.000266692 0.000023142 7 6 -0.002644020 0.000472622 -0.000283883 8 1 -0.000484422 0.000378844 0.000133961 9 6 -0.002509637 -0.001346553 -0.000209101 10 1 -0.000203290 -0.000266683 -0.000023130 11 1 -0.000139788 -0.000060851 -0.000211544 12 6 0.017449436 0.000590312 -0.002409617 13 1 0.002601003 0.000526876 -0.000548773 14 1 0.001044912 -0.000294437 0.000057452 15 6 0.002644028 0.000472561 0.000283611 16 1 0.000484446 0.000378863 -0.000134001 ------------------------------------------------------------------- Cartesian Forces: Max 0.017449436 RMS 0.003737112 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 = 0.000000457 at pt 70 Maximum DWI gradient std dev = 0.006136672 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 3.77044 # 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 -1.304652 -1.194040 0.312921 2 1 0 -0.849212 -1.289952 1.277567 3 1 0 -1.667394 -2.103963 -0.128198 4 6 0 -0.759850 1.221248 0.221059 5 1 0 -1.237935 2.110579 -0.172681 6 1 0 -0.801998 1.266502 1.302785 7 6 0 -1.422256 -0.028337 -0.289512 8 1 0 -1.880629 0.029117 -1.261134 9 6 0 0.759798 1.221287 -0.221048 10 1 0 0.801945 1.266552 -1.302773 11 1 0 1.237841 2.110636 0.172701 12 6 0 1.304703 -1.193974 -0.312934 13 1 0 1.667479 -2.103889 0.128176 14 1 0 0.849269 -1.289893 -1.277582 15 6 0 1.422258 -0.028274 0.289513 16 1 0 1.880624 0.029190 1.261137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071058 0.000000 3 H 1.074304 1.818849 0.000000 4 C 2.477673 2.725862 3.464484 0.000000 5 H 3.340773 3.717248 4.236600 1.083746 0.000000 6 H 2.699399 2.557015 3.762534 1.083492 1.754852 7 C 1.317429 2.091839 2.096268 1.503638 2.150020 8 H 2.074973 3.041178 2.424674 2.207762 2.435214 9 C 3.221937 3.337825 4.117909 1.582652 2.187263 10 H 3.619770 3.990011 4.340235 2.182503 2.480041 11 H 4.171907 4.140110 5.127746 2.187263 2.499751 12 C 2.683361 2.679226 3.113770 3.221929 4.171900 13 H 3.113763 2.883977 3.344714 4.117899 5.127737 14 H 2.679228 3.068163 2.883988 3.337816 4.140101 15 C 2.965737 2.779866 3.745520 2.515470 3.444552 16 H 3.541382 3.031899 4.366810 3.078128 4.014153 6 7 8 9 10 6 H 0.000000 7 C 2.144000 0.000000 8 H 3.044379 1.075851 0.000000 9 C 2.182502 2.515474 3.078133 0.000000 10 H 3.059667 2.765955 2.954519 1.083492 0.000000 11 H 2.480039 3.444555 4.014157 1.083746 1.754852 12 C 3.619762 2.965731 3.541380 2.477670 2.699395 13 H 4.340225 3.745510 4.366803 3.464482 3.762530 14 H 3.990004 2.779862 3.031897 2.725856 2.557007 15 C 2.765950 2.902848 3.649227 1.503638 2.144000 16 H 2.954511 3.649225 4.528672 2.207763 3.044380 11 12 13 14 15 11 H 0.000000 12 C 3.340772 0.000000 13 H 4.236601 1.074304 0.000000 14 H 3.717244 1.071058 1.818849 0.000000 15 C 2.150020 1.317429 2.096268 2.091838 0.000000 16 H 2.435217 2.074974 2.424677 3.041179 1.075851 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): 4.5942702 3.6788995 2.3352614 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 229.4006737566 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.674227990 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 4.50D-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= 2.07D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-05 9.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 4.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.56D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015371765 0.000659634 0.001840740 2 1 -0.001021070 -0.000258545 -0.000024531 3 1 -0.002224045 0.000506036 0.000432802 4 6 0.001601999 -0.001428076 0.000497992 5 1 0.000098740 -0.000053096 0.000234051 6 1 0.000171764 -0.000272224 0.000047353 7 6 -0.003013673 0.000499278 -0.000108618 8 1 -0.000429562 0.000346863 0.000106605 9 6 -0.001602249 -0.001428231 -0.000497852 10 1 -0.000171791 -0.000272217 -0.000047343 11 1 -0.000098751 -0.000053115 -0.000234030 12 6 0.015371999 0.000659980 -0.001840701 13 1 0.002224090 0.000506141 -0.000432787 14 1 0.001021080 -0.000258567 0.000024550 15 6 0.003013651 0.000499258 0.000108408 16 1 0.000429582 0.000346882 -0.000106639 ------------------------------------------------------------------- Cartesian Forces: Max 0.015371999 RMS 0.003299655 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 = 0.000000562 at pt 69 Maximum DWI gradient std dev = 0.006336407 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.08475 # 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 -1.333006 -1.192667 0.316231 2 1 0 -0.871906 -1.295318 1.277730 3 1 0 -1.716745 -2.095822 -0.120864 4 6 0 -0.757165 1.218400 0.222236 5 1 0 -1.235873 2.109555 -0.166996 6 1 0 -0.798195 1.260056 1.304229 7 6 0 -1.428307 -0.027110 -0.289662 8 1 0 -1.890259 0.036762 -1.259232 9 6 0 0.757113 1.218438 -0.222224 10 1 0 0.798142 1.260106 -1.304217 11 1 0 1.235778 2.109611 0.167016 12 6 0 1.333057 -1.192601 -0.316243 13 1 0 1.716831 -2.095745 0.120843 14 1 0 0.871963 -1.295259 -1.277744 15 6 0 1.428309 -0.027046 0.289663 16 1 0 1.890255 0.036835 1.259235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071276 0.000000 3 H 1.074242 1.819513 0.000000 4 C 2.480660 2.728738 3.467359 0.000000 5 H 3.338804 3.716566 4.233032 1.083890 0.000000 6 H 2.697780 2.556574 3.759860 1.083572 1.754341 7 C 1.317085 2.091567 2.095533 1.504582 2.148817 8 H 2.074634 3.040995 2.423613 2.207921 2.432626 9 C 3.236041 3.350005 4.136976 1.578158 2.183834 10 H 3.630942 3.998212 4.357434 2.179628 2.480333 11 H 4.186402 4.155666 5.146449 2.183834 2.494118 12 C 2.740058 2.722712 3.186734 3.236034 4.186395 13 H 3.186728 2.946291 3.442073 4.136968 5.146442 14 H 2.722714 3.093789 2.946300 3.349998 4.155658 15 C 2.997372 2.806381 3.786783 2.516343 3.445499 16 H 3.576359 3.066676 4.411728 3.079009 4.012851 6 7 8 9 10 6 H 0.000000 7 C 2.143438 0.000000 8 H 3.043088 1.075892 0.000000 9 C 2.179627 2.516346 3.079013 0.000000 10 H 3.058151 2.764656 2.953996 1.083572 0.000000 11 H 2.480331 3.445502 4.012854 1.083890 1.754341 12 C 3.630936 2.997367 3.576357 2.480657 2.697777 13 H 4.357427 3.786775 4.411722 3.467358 3.759857 14 H 3.998206 2.806377 3.066675 2.728734 2.556568 15 C 2.764651 2.914768 3.662791 1.504581 2.143438 16 H 2.953990 3.662789 4.542572 2.207922 3.043089 11 12 13 14 15 11 H 0.000000 12 C 3.338803 0.000000 13 H 4.233033 1.074242 0.000000 14 H 3.716563 1.071276 1.819513 0.000000 15 C 2.148817 1.317084 2.095534 2.091566 0.000000 16 H 2.432629 2.074635 2.423615 3.040996 1.075892 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): 4.6063552 3.6097127 2.3110787 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 228.8558358397 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.676442290 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.48D-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= 2.07D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-05 9.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-10 4.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.61D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013513905 0.000703115 0.001379930 2 1 -0.000972841 -0.000222260 -0.000004840 3 1 -0.001889022 0.000468692 0.000329997 4 6 0.001127231 -0.001467015 0.000686986 5 1 0.000083217 -0.000046962 0.000251485 6 1 0.000162017 -0.000274230 0.000062033 7 6 -0.003139792 0.000520117 0.000013973 8 1 -0.000373523 0.000318390 0.000083760 9 6 -0.001127420 -0.001467138 -0.000686879 10 1 -0.000162035 -0.000274226 -0.000062027 11 1 -0.000083225 -0.000046977 -0.000251468 12 6 0.013514093 0.000703444 -0.001379899 13 1 0.001889060 0.000468787 -0.000329990 14 1 0.000972849 -0.000222273 0.000004858 15 6 0.003139758 0.000520125 -0.000014133 16 1 0.000373539 0.000318408 -0.000083788 ------------------------------------------------------------------- Cartesian Forces: Max 0.013514093 RMS 0.002918115 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 = 0.000000572 at pt 69 Maximum DWI gradient std dev = 0.006346741 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 4.39910 # 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 -1.361255 -1.191068 0.319058 2 1 0 -0.896298 -1.300542 1.278200 3 1 0 -1.764393 -2.087224 -0.114809 4 6 0 -0.754917 1.215120 0.223935 5 1 0 -1.233821 2.108574 -0.160136 6 1 0 -0.793964 1.252719 1.306222 7 6 0 -1.435229 -0.025686 -0.289613 8 1 0 -1.899638 0.044753 -1.257604 9 6 0 0.754865 1.215158 -0.223923 10 1 0 0.793910 1.252769 -1.306210 11 1 0 1.233726 2.108630 0.160157 12 6 0 1.361307 -1.191000 -0.319070 13 1 0 1.764480 -2.087145 0.114788 14 1 0 0.896356 -1.300484 -1.278214 15 6 0 1.435230 -0.025622 0.289613 16 1 0 1.899634 0.044826 1.257606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071505 0.000000 3 H 1.074178 1.820146 0.000000 4 C 2.483231 2.731304 3.469765 0.000000 5 H 3.336690 3.715482 4.229454 1.084029 0.000000 6 H 2.695998 2.555465 3.757164 1.083644 1.753901 7 C 1.316840 2.091349 2.094957 1.505375 2.147648 8 H 2.074360 3.040857 2.422725 2.207963 2.430454 9 C 3.250033 3.363251 4.155032 1.574807 2.181085 10 H 3.641232 4.006916 4.372631 2.177528 2.481448 11 H 4.200855 4.172467 5.164254 2.181085 2.488248 12 C 2.796346 2.767679 3.258057 3.250027 4.200850 13 H 3.258052 3.008656 3.536334 4.155025 5.164248 14 H 2.767681 3.122316 3.008663 3.363245 4.172460 15 C 3.029763 2.835269 3.827708 2.518036 3.446869 16 H 3.611330 3.102850 4.455812 3.079726 4.010934 6 7 8 9 10 6 H 0.000000 7 C 2.142949 0.000000 8 H 3.042187 1.075939 0.000000 9 C 2.177527 2.518038 3.079729 0.000000 10 H 3.057147 2.763508 2.952434 1.083644 0.000000 11 H 2.481447 3.446871 4.010936 1.084029 1.753901 12 C 3.641227 3.029758 3.611328 2.483228 2.695996 13 H 4.372625 3.827701 4.455807 3.469763 3.757162 14 H 4.006911 2.835265 3.102848 2.731301 2.555461 15 C 2.763505 2.928317 3.676980 1.505375 2.142949 16 H 2.952430 3.676978 4.556397 2.207964 3.042188 11 12 13 14 15 11 H 0.000000 12 C 3.336690 0.000000 13 H 4.229455 1.074178 0.000000 14 H 3.715480 1.071505 1.820146 0.000000 15 C 2.147649 1.316840 2.094958 2.091349 0.000000 16 H 2.430456 2.074361 2.422726 3.040857 1.075939 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): 4.6204109 3.5402308 2.2866824 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 228.3059739263 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.678394183 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 4.46D-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= 2.07D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-10 4.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.64D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011859688 0.000725919 0.001010483 2 1 -0.000912726 -0.000189434 0.000006680 3 1 -0.001600795 0.000426510 0.000242908 4 6 0.000865806 -0.001468999 0.000827888 5 1 0.000076515 -0.000042957 0.000266665 6 1 0.000162095 -0.000274877 0.000071620 7 6 -0.003077189 0.000531225 0.000098507 8 1 -0.000315717 0.000292451 0.000064701 9 6 -0.000865945 -0.001469101 -0.000827808 10 1 -0.000162107 -0.000274877 -0.000071616 11 1 -0.000076521 -0.000042970 -0.000266652 12 6 0.011859835 0.000726234 -0.001010457 13 1 0.001600824 0.000426595 -0.000242906 14 1 0.000912732 -0.000189438 -0.000006665 15 6 0.003077152 0.000531252 -0.000098626 16 1 0.000315729 0.000292467 -0.000064724 ------------------------------------------------------------------- Cartesian Forces: Max 0.011859835 RMS 0.002578792 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 = 0.000000548 at pt 68 Maximum DWI gradient std dev = 0.006292238 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 4.71346 # 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 -1.389374 -1.189253 0.321423 2 1 0 -0.922193 -1.305616 1.278933 3 1 0 -1.810342 -2.078256 -0.110062 4 6 0 -0.752880 1.211430 0.226182 5 1 0 -1.231693 2.107625 -0.151948 6 1 0 -0.789070 1.244401 1.308787 7 6 0 -1.442751 -0.024061 -0.289387 8 1 0 -1.908499 0.053105 -1.256277 9 6 0 0.752827 1.211468 -0.226170 10 1 0 0.789016 1.244450 -1.308775 11 1 0 1.231598 2.107681 0.151968 12 6 0 1.389426 -1.189185 -0.321435 13 1 0 1.810430 -2.078175 0.110041 14 1 0 0.922251 -1.305558 -1.278946 15 6 0 1.442753 -0.023997 0.289387 16 1 0 1.908496 0.053180 1.256279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071738 0.000000 3 H 1.074114 1.820738 0.000000 4 C 2.485453 2.733583 3.471790 0.000000 5 H 3.334419 3.713950 4.225896 1.084163 0.000000 6 H 2.694053 2.553664 3.754487 1.083711 1.753516 7 C 1.316666 2.091170 2.094516 1.506046 2.146514 8 H 2.074147 3.040758 2.422013 2.207908 2.428716 9 C 3.263792 3.377386 4.172002 1.572188 2.178744 10 H 3.650457 4.015882 4.385653 2.175919 2.483261 11 H 4.215208 4.190402 5.181132 2.178744 2.481968 12 C 2.852191 2.813950 3.327707 3.263788 4.215204 13 H 3.327704 3.070893 3.627456 4.171996 5.181127 14 H 2.813951 3.153525 3.070899 3.377381 4.190396 15 C 3.062644 2.866133 3.868096 2.520135 3.448370 16 H 3.646030 3.140006 4.498850 3.079864 4.008071 6 7 8 9 10 6 H 0.000000 7 C 2.142535 0.000000 8 H 3.041687 1.075989 0.000000 9 C 2.175919 2.520137 3.079866 0.000000 10 H 3.056466 2.762075 2.949346 1.083711 0.000000 11 H 2.483260 3.448371 4.008072 1.084163 1.753516 12 C 3.650453 3.062641 3.646028 2.485451 2.694051 13 H 4.385647 3.868090 4.498846 3.471789 3.754486 14 H 4.015877 2.866130 3.140004 2.733580 2.553661 15 C 2.762072 2.942977 3.691329 1.506045 2.142535 16 H 2.949343 3.691328 4.569725 2.207908 3.041687 11 12 13 14 15 11 H 0.000000 12 C 3.334419 0.000000 13 H 4.225896 1.074114 0.000000 14 H 3.713948 1.071738 1.820737 0.000000 15 C 2.146514 1.316666 2.094516 2.091170 0.000000 16 H 2.428718 2.074147 2.422014 3.040759 1.075989 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): 4.6363280 3.4713938 2.2624076 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 227.7615482749 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.680113672 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-02 4.45D-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= 2.05D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-10 4.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-12 2.67D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.32D-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 -0.010392445 0.000731819 0.000716865 2 1 -0.000848725 -0.000160913 0.000013369 3 1 -0.001355660 0.000384766 0.000170655 4 6 0.000711927 -0.001437712 0.000940531 5 1 0.000071783 -0.000040960 0.000280117 6 1 0.000165790 -0.000274334 0.000077539 7 6 -0.002886220 0.000529430 0.000157497 8 1 -0.000257006 0.000267737 0.000048575 9 6 -0.000712023 -0.001437797 -0.000940472 10 1 -0.000165796 -0.000274337 -0.000077537 11 1 -0.000071787 -0.000040969 -0.000280108 12 6 0.010392555 0.000732119 -0.000716845 13 1 0.001355681 0.000384839 -0.000170654 14 1 0.000848730 -0.000160910 -0.000013357 15 6 0.002886184 0.000529470 -0.000157584 16 1 0.000257013 0.000267750 -0.000048592 ------------------------------------------------------------------- Cartesian Forces: Max 0.010392555 RMS 0.002275258 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 = 0.006261858 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 5.02783 # 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 -1.417346 -1.187235 0.323350 2 1 0 -0.949493 -1.310550 1.279920 3 1 0 -1.854651 -2.068971 -0.106643 4 6 0 -0.750917 1.207362 0.229023 5 1 0 -1.229493 2.106695 -0.142270 6 1 0 -0.783347 1.235016 1.311959 7 6 0 -1.450625 -0.022242 -0.288998 8 1 0 -1.916546 0.061805 -1.255289 9 6 0 0.750863 1.207400 -0.229011 10 1 0 0.783293 1.235066 -1.311947 11 1 0 1.229397 2.106750 0.142291 12 6 0 1.417398 -1.187166 -0.323361 13 1 0 1.854740 -2.068888 0.106622 14 1 0 0.949551 -1.310491 -1.279933 15 6 0 1.450627 -0.022178 0.288998 16 1 0 1.916543 0.061880 1.255290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071970 0.000000 3 H 1.074052 1.821282 0.000000 4 C 2.487392 2.735635 3.473508 0.000000 5 H 3.331975 3.711952 4.222354 1.084293 0.000000 6 H 2.691951 2.551184 3.751860 1.083775 1.753183 7 C 1.316543 2.091022 2.094180 1.506607 2.145413 8 H 2.073982 3.040696 2.421451 2.207753 2.427432 9 C 3.277271 3.392367 4.187873 1.570075 2.176710 10 H 3.658489 4.024982 4.396381 2.174662 2.485797 11 H 4.229465 4.209478 5.197112 2.176710 2.475301 12 C 2.907578 2.861452 3.395711 3.277268 4.229461 13 H 3.395708 3.132958 3.715517 4.187869 5.197108 14 H 2.861452 3.187352 3.132962 3.392362 4.209473 15 C 3.095772 2.898690 3.907781 2.522332 3.449801 16 H 3.680166 3.177787 4.540627 3.079074 4.003996 6 7 8 9 10 6 H 0.000000 7 C 2.142200 0.000000 8 H 3.041599 1.076041 0.000000 9 C 2.174661 2.522334 3.079076 0.000000 10 H 3.056017 2.760007 2.944296 1.083775 0.000000 11 H 2.485796 3.449803 4.003997 1.084293 1.753184 12 C 3.658486 3.095770 3.680164 2.487391 2.691950 13 H 4.396376 3.907777 4.540623 3.473508 3.751859 14 H 4.024978 2.898687 3.177785 2.735633 2.551181 15 C 2.760004 2.958267 3.705365 1.506606 2.142200 16 H 2.944294 3.705364 4.582094 2.207753 3.041600 11 12 13 14 15 11 H 0.000000 12 C 3.331975 0.000000 13 H 4.222355 1.074052 0.000000 14 H 3.711950 1.071970 1.821282 0.000000 15 C 2.145414 1.316543 2.094180 2.091022 0.000000 16 H 2.427433 2.073982 2.421452 3.040696 1.076041 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): 4.6539599 3.4038564 2.2384963 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 227.2294414962 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.681627390 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= 4.42D-02 4.45D-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= 2.02D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-10 4.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 2.68D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.009095065 0.000725057 0.000486151 2 1 -0.000785293 -0.000136212 0.000017026 3 1 -0.001147803 0.000345466 0.000111504 4 6 0.000616101 -0.001379400 0.001029225 5 1 0.000067274 -0.000040782 0.000291004 6 1 0.000169902 -0.000271991 0.000079858 7 6 -0.002618571 0.000514244 0.000199879 8 1 -0.000199231 0.000243451 0.000035081 9 6 -0.000616162 -0.001379470 -0.001029184 10 1 -0.000169904 -0.000271996 -0.000079857 11 1 -0.000067276 -0.000040789 -0.000290998 12 6 0.009095143 0.000725343 -0.000486136 13 1 0.001147816 0.000345529 -0.000111505 14 1 0.000785298 -0.000136203 -0.000017016 15 6 0.002618537 0.000514291 -0.000199940 16 1 0.000199235 0.000243462 -0.000035093 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095143 RMS 0.002003863 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 = 0.006317981 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 5.34220 # 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 -1.445158 -1.185022 0.324864 2 1 0 -0.978151 -1.315351 1.281173 3 1 0 -1.897385 -2.059404 -0.104564 4 6 0 -0.748939 1.202953 0.232494 5 1 0 -1.227252 2.105764 -0.130981 6 1 0 -0.776681 1.224509 1.315760 7 6 0 -1.458629 -0.020242 -0.288450 8 1 0 -1.923493 0.070810 -1.254678 9 6 0 0.748886 1.202990 -0.232482 10 1 0 0.776627 1.224559 -1.315748 11 1 0 1.227157 2.105820 0.131003 12 6 0 1.445210 -1.184952 -0.324876 13 1 0 1.897476 -2.059319 0.104544 14 1 0 0.978209 -1.315292 -1.281187 15 6 0 1.458631 -0.020178 0.288450 16 1 0 1.923490 0.070885 1.254679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072198 0.000000 3 H 1.073993 1.821778 0.000000 4 C 2.489112 2.737539 3.474984 0.000000 5 H 3.329347 3.709482 4.218815 1.084419 0.000000 6 H 2.689717 2.548073 3.749318 1.083835 1.752908 7 C 1.316453 2.090905 2.093920 1.507066 2.144349 8 H 2.073854 3.040667 2.421002 2.207489 2.426620 9 C 3.290451 3.408204 4.202657 1.568337 2.174953 10 H 3.665244 4.034153 4.404738 2.173677 2.489121 11 H 4.243641 4.229738 5.212230 2.174953 2.468351 12 C 2.962497 2.910168 3.462102 3.290448 4.243638 13 H 3.462100 3.194867 3.800618 4.202654 5.212227 14 H 2.910168 3.223823 3.194869 3.408200 4.229735 15 C 3.128926 2.932725 3.946612 2.524390 3.451017 16 H 3.713441 3.215878 4.580912 3.077063 3.998495 6 7 8 9 10 6 H 0.000000 7 C 2.141950 0.000000 8 H 3.041932 1.076097 0.000000 9 C 2.173677 2.524391 3.077064 0.000000 10 H 3.055749 2.757034 2.936922 1.083835 0.000000 11 H 2.489121 3.451018 3.998495 1.084419 1.752908 12 C 3.665241 3.128923 3.713439 2.489111 2.689717 13 H 4.404734 3.946609 4.580909 3.474983 3.749318 14 H 4.034149 2.932723 3.215875 2.737538 2.548072 15 C 2.757033 2.973755 3.718640 1.507066 2.141950 16 H 2.936920 3.718639 4.593054 2.207489 3.041932 11 12 13 14 15 11 H 0.000000 12 C 3.329347 0.000000 13 H 4.218816 1.073993 0.000000 14 H 3.709482 1.072198 1.821778 0.000000 15 C 2.144349 1.316453 2.093921 2.090905 0.000000 16 H 2.426621 2.073854 2.421003 3.040667 1.076097 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): 4.6731501 3.3380837 2.2151287 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 226.7144117148 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682959263 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.45D-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= 1.98D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 2.68D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.28D-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 -0.007950535 0.000709991 0.000308066 2 1 -0.000724445 -0.000114454 0.000018385 3 1 -0.000971709 0.000309371 0.000063996 4 6 0.000553108 -0.001301647 0.001092287 5 1 0.000063079 -0.000042298 0.000298057 6 1 0.000172543 -0.000267177 0.000078273 7 6 -0.002314464 0.000486790 0.000230958 8 1 -0.000144629 0.000219262 0.000024392 9 6 -0.000553140 -0.001301704 -0.001092260 10 1 -0.000172542 -0.000267184 -0.000078273 11 1 -0.000063080 -0.000042304 -0.000298054 12 6 0.007950587 0.000710261 -0.000308055 13 1 0.000971715 0.000309424 -0.000063997 14 1 0.000724449 -0.000114440 -0.000018379 15 6 0.002314433 0.000486840 -0.000230998 16 1 0.000144630 0.000219270 -0.000024400 ------------------------------------------------------------------- Cartesian Forces: Max 0.007950587 RMS 0.001761921 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 = 0.006528715 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 5.65657 # 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 -1.472792 -1.182621 0.326000 2 1 0 -1.008137 -1.320009 1.282715 3 1 0 -1.938609 -2.049581 -0.103812 4 6 0 -0.746885 1.198241 0.236614 5 1 0 -1.224998 2.104810 -0.118026 6 1 0 -0.769013 1.212867 1.320182 7 6 0 -1.466578 -0.018083 -0.287744 8 1 0 -1.929097 0.080051 -1.254469 9 6 0 0.746832 1.198277 -0.236602 10 1 0 0.768959 1.212916 -1.320170 11 1 0 1.224903 2.104865 0.118047 12 6 0 1.472844 -1.182550 -0.326012 13 1 0 1.938699 -2.049494 0.103791 14 1 0 1.008195 -1.319949 -1.282728 15 6 0 1.466579 -0.018018 0.287744 16 1 0 1.929094 0.080126 1.254470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072419 0.000000 3 H 1.073938 1.822226 0.000000 4 C 2.490669 2.739373 3.476268 0.000000 5 H 3.326524 3.706547 4.215259 1.084541 0.000000 6 H 2.687390 2.544414 3.746902 1.083893 1.752692 7 C 1.316385 2.090819 2.093712 1.507432 2.143324 8 H 2.073749 3.040664 2.420627 2.207102 2.426295 9 C 3.303320 3.424910 4.216374 1.566884 2.173471 10 H 3.670683 4.043363 4.410707 2.172919 2.493289 11 H 4.257742 4.251198 5.226514 2.173471 2.461248 12 C 3.016934 2.960095 3.526914 3.303318 4.257740 13 H 3.526913 3.256663 3.882862 4.216371 5.226512 14 H 2.960095 3.262988 3.256664 3.424907 4.251195 15 C 3.161908 2.968057 3.984453 2.526128 3.451903 16 H 3.745586 3.253998 4.619492 3.073610 3.991414 6 7 8 9 10 6 H 0.000000 7 C 2.141789 0.000000 8 H 3.042679 1.076156 0.000000 9 C 2.172918 2.526129 3.073610 0.000000 10 H 3.055621 2.752977 2.926979 1.083893 0.000000 11 H 2.493289 3.451904 3.991414 1.084541 1.752692 12 C 3.670681 3.161906 3.745584 2.490668 2.687389 13 H 4.410704 3.984450 4.619489 3.476267 3.746902 14 H 4.043361 2.968055 3.253995 2.739372 2.544414 15 C 2.752976 2.989079 3.730771 1.507432 2.141789 16 H 2.926978 3.730771 4.602218 2.207102 3.042679 11 12 13 14 15 11 H 0.000000 12 C 3.326524 0.000000 13 H 4.215259 1.073938 0.000000 14 H 3.706547 1.072419 1.822226 0.000000 15 C 2.143324 1.316385 2.093712 2.090818 0.000000 16 H 2.426295 2.073750 2.420627 3.040664 1.076156 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): 4.6937585 3.2743947 2.1924377 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 226.2198164191 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.684130750 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= 4.38D-02 4.45D-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= 1.94D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 9.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-10 4.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-12 2.67D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006942503 0.000690253 0.000174552 2 1 -0.000666704 -0.000094805 0.000017638 3 1 -0.000822659 0.000276805 0.000027126 4 6 0.000508210 -0.001211530 0.001126446 5 1 0.000059649 -0.000045339 0.000300066 6 1 0.000172450 -0.000259373 0.000072611 7 6 -0.002003787 0.000448720 0.000253253 8 1 -0.000095353 0.000195110 0.000016835 9 6 -0.000508220 -0.001211574 -0.001126431 10 1 -0.000172446 -0.000259381 -0.000072612 11 1 -0.000059649 -0.000045343 -0.000300065 12 6 0.006942532 0.000690507 -0.000174543 13 1 0.000822661 0.000276849 -0.000027127 14 1 0.000666708 -0.000094788 -0.000017634 15 6 0.002003759 0.000448772 -0.000253277 16 1 0.000095352 0.000195115 -0.000016839 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942532 RMS 0.001546967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000376 at pt 68 Maximum DWI gradient std dev = 0.006989048 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 5.97094 # 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 -1.500232 -1.180030 0.326801 2 1 0 -1.039404 -1.324494 1.284561 3 1 0 -1.978396 -2.039520 -0.104323 4 6 0 -0.744716 1.193259 0.241362 5 1 0 -1.222742 2.103800 -0.103442 6 1 0 -0.760350 1.200125 1.325176 7 6 0 -1.474326 -0.015795 -0.286882 8 1 0 -1.933197 0.089438 -1.254668 9 6 0 0.744663 1.193296 -0.241350 10 1 0 0.760296 1.200174 -1.325164 11 1 0 1.222646 2.103855 0.103464 12 6 0 1.500285 -1.179958 -0.326813 13 1 0 1.978487 -2.039432 0.104303 14 1 0 1.039462 -1.324433 -1.284574 15 6 0 1.474327 -0.015730 0.286882 16 1 0 1.933194 0.089514 1.254668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072631 0.000000 3 H 1.073887 1.822627 0.000000 4 C 2.492109 2.741202 3.477403 0.000000 5 H 3.323499 3.703156 4.211664 1.084657 0.000000 6 H 2.685017 2.540319 3.744650 1.083948 1.752536 7 C 1.316329 2.090762 2.093533 1.507708 2.142341 8 H 2.073657 3.040683 2.420289 2.206584 2.426462 9 C 3.315875 3.442465 4.229057 1.565650 2.172260 10 H 3.674826 4.052595 4.414352 2.172352 2.498316 11 H 4.271750 4.273808 5.239981 2.172260 2.454126 12 C 3.070882 3.011218 3.590205 3.315873 4.271748 13 H 3.590204 3.318405 3.962379 4.229056 5.239980 14 H 3.011218 3.304866 3.318405 3.442463 4.273806 15 C 3.194557 3.004508 4.021202 2.527426 3.452382 16 H 3.776387 3.291907 4.656198 3.068590 3.982680 6 7 8 9 10 6 H 0.000000 7 C 2.141717 0.000000 8 H 3.043811 1.076218 0.000000 9 C 2.172352 2.527426 3.068591 0.000000 10 H 3.055595 2.747752 2.914380 1.083948 0.000000 11 H 2.498316 3.452382 3.982680 1.084657 1.752536 12 C 3.674824 3.194555 3.776385 2.492109 2.685017 13 H 4.414350 4.021200 4.656196 3.477402 3.744650 14 H 4.052593 3.004506 3.291904 2.741201 2.540319 15 C 2.747751 3.003957 3.741478 1.507708 2.141717 16 H 2.914379 3.741478 4.609311 2.206584 3.043811 11 12 13 14 15 11 H 0.000000 12 C 3.323499 0.000000 13 H 4.211665 1.073887 0.000000 14 H 3.703156 1.072631 1.822627 0.000000 15 C 2.142341 1.316329 2.093533 2.090762 0.000000 16 H 2.426462 2.073657 2.420289 3.040683 1.076218 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): 4.7156786 3.2129730 2.1705085 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 225.7477933325 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.685160848 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= 4.36D-02 4.45D-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= 1.89D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 4.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.64D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.006055482 0.000668351 0.000079150 2 1 -0.000611801 -0.000076637 0.000014880 3 1 -0.000696632 0.000247860 0.000000134 4 6 0.000471838 -0.001114738 0.001128900 5 1 0.000057257 -0.000049571 0.000296081 6 1 0.000168781 -0.000248244 0.000063094 7 6 -0.001707674 0.000401756 0.000267631 8 1 -0.000053134 0.000171073 0.000012580 9 6 -0.000471831 -0.001114772 -0.001128894 10 1 -0.000168775 -0.000248252 -0.000063095 11 1 -0.000057256 -0.000049573 -0.000296080 12 6 0.006055494 0.000668587 -0.000079142 13 1 0.000696629 0.000247896 -0.000000134 14 1 0.000611805 -0.000076618 -0.000014878 15 6 0.001707649 0.000401806 -0.000267644 16 1 0.000053131 0.000171076 -0.000012582 ------------------------------------------------------------------- Cartesian Forces: Max 0.006055494 RMS 0.001356432 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 = 0.007810860 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 6.28531 # 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 -1.527473 -1.177243 0.327327 2 1 0 -1.071875 -1.328748 1.286724 3 1 0 -2.016853 -2.029234 -0.105976 4 6 0 -0.742413 1.188042 0.246680 5 1 0 -1.220475 2.102692 -0.087376 6 1 0 -0.750772 1.186380 1.330646 7 6 0 -1.481779 -0.013416 -0.285868 8 1 0 -1.935736 0.098861 -1.255252 9 6 0 0.742359 1.188078 -0.246668 10 1 0 0.750719 1.186428 -1.330634 11 1 0 1.220380 2.102747 0.087398 12 6 0 1.527525 -1.177170 -0.327338 13 1 0 2.016944 -2.029143 0.105955 14 1 0 1.071934 -1.328686 -1.286737 15 6 0 1.481780 -0.013351 0.285868 16 1 0 1.935732 0.098936 1.255253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072831 0.000000 3 H 1.073840 1.822985 0.000000 4 C 2.493470 2.743077 3.478423 0.000000 5 H 3.320270 3.699326 4.208013 1.084768 0.000000 6 H 2.682652 2.535923 3.742594 1.084000 1.752437 7 C 1.316279 2.090734 2.093367 1.507902 2.141399 8 H 2.073565 3.040718 2.419959 2.205931 2.427111 9 C 3.328115 3.460802 4.240771 1.564589 2.171315 10 H 3.677761 4.061837 4.415849 2.171949 2.504164 11 H 4.285626 4.297438 5.252650 2.171315 2.447104 12 C 3.124356 3.063504 3.652072 3.328114 4.285625 13 H 3.652072 3.380173 4.039360 4.240770 5.252649 14 H 3.063503 3.349420 3.380172 3.460801 4.297437 15 C 3.226758 3.041897 4.056816 2.528223 3.452410 16 H 3.805715 3.329411 4.690946 3.061998 3.972321 6 7 8 9 10 6 H 0.000000 7 C 2.141728 0.000000 8 H 3.045275 1.076284 0.000000 9 C 2.171949 2.528224 3.061998 0.000000 10 H 3.055631 2.741388 2.899228 1.084000 0.000000 11 H 2.504163 3.452410 3.972321 1.084768 1.752437 12 C 3.677760 3.226756 3.805713 2.493470 2.682652 13 H 4.415847 4.056814 4.690945 3.478423 3.742594 14 H 4.061835 3.041895 3.329408 2.743076 2.535923 15 C 2.741387 3.018205 3.750607 1.507902 2.141728 16 H 2.899228 3.750608 4.614206 2.205931 3.045275 11 12 13 14 15 11 H 0.000000 12 C 3.320271 0.000000 13 H 4.208013 1.073840 0.000000 14 H 3.699326 1.072831 1.822985 0.000000 15 C 2.141399 1.316279 2.093367 2.090734 0.000000 16 H 2.427111 2.073566 2.419959 3.040718 1.076284 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): 4.7388481 3.1538647 2.1493726 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 225.2991665249 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.686066006 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= 4.34D-02 4.46D-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 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-05 9.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-10 4.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005274792 0.000645686 0.000016400 2 1 -0.000559140 -0.000059563 0.000010397 3 1 -0.000590126 0.000222402 -0.000017772 4 6 0.000437552 -0.001015443 0.001098436 5 1 0.000055848 -0.000054444 0.000285528 6 1 0.000161092 -0.000233659 0.000050456 7 6 -0.001439695 0.000347588 0.000274262 8 1 -0.000019076 0.000147294 0.000011439 9 6 -0.000437533 -0.001015469 -0.001098436 10 1 -0.000161084 -0.000233667 -0.000050457 11 1 -0.000055847 -0.000054446 -0.000285528 12 6 0.005274792 0.000645902 -0.000016394 13 1 0.000590121 0.000222432 0.000017773 14 1 0.000559144 -0.000059543 -0.000010396 15 6 0.001439673 0.000347635 -0.000274267 16 1 0.000019071 0.000147295 -0.000011439 ------------------------------------------------------------------- Cartesian Forces: Max 0.005274792 RMS 0.001187537 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 = 0.009079240 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 6.59969 # 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 -1.554523 -1.174245 0.327652 2 1 0 -1.105447 -1.332694 1.289208 3 1 0 -2.054125 -2.018724 -0.108577 4 6 0 -0.739978 1.182616 0.252464 5 1 0 -1.218174 2.101440 -0.070086 6 1 0 -0.740438 1.171782 1.336456 7 6 0 -1.488892 -0.010992 -0.284715 8 1 0 -1.936765 0.108191 -1.256178 9 6 0 0.739924 1.182653 -0.252452 10 1 0 0.740385 1.171830 -1.336444 11 1 0 1.218079 2.101495 0.070107 12 6 0 1.554576 -1.174171 -0.327664 13 1 0 2.054216 -2.018632 0.108557 14 1 0 1.105506 -1.332630 -1.289221 15 6 0 1.488893 -0.010927 0.284715 16 1 0 1.936761 0.108266 1.256179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073017 0.000000 3 H 1.073798 1.823302 0.000000 4 C 2.494781 2.745030 3.479355 0.000000 5 H 3.316841 3.695086 4.204289 1.084872 0.000000 6 H 2.680348 2.531376 3.740752 1.084046 1.752385 7 C 1.316229 2.090731 2.093203 1.508023 2.140496 8 H 2.073468 3.040761 2.419613 2.205151 2.428216 9 C 3.340056 3.479810 4.251614 1.563666 2.170617 10 H 3.679659 4.071091 4.415493 2.171686 2.510735 11 H 4.299316 4.321878 5.264546 2.170617 2.440283 12 C 3.177410 3.116909 3.712679 3.340055 4.299315 13 H 3.712679 3.442080 4.114075 4.251613 5.264545 14 H 3.116908 3.396558 3.442079 3.479808 4.321876 15 C 3.258456 3.080044 4.091321 2.528528 3.451983 16 H 3.833545 3.366376 4.723751 3.053949 3.960472 6 7 8 9 10 6 H 0.000000 7 C 2.141806 0.000000 8 H 3.046995 1.076353 0.000000 9 C 2.171686 2.528528 3.053949 0.000000 10 H 3.055688 2.734023 2.881823 1.084046 0.000000 11 H 2.510735 3.451984 3.960471 1.084872 1.752385 12 C 3.679657 3.258455 3.833543 2.494781 2.680348 13 H 4.415492 4.091319 4.723749 3.479355 3.740752 14 H 4.071090 3.080042 3.366373 2.745030 2.531376 15 C 2.734023 3.031742 3.758148 1.508023 2.141806 16 H 2.881824 3.758149 4.616941 2.205151 3.046995 11 12 13 14 15 11 H 0.000000 12 C 3.316841 0.000000 13 H 4.204289 1.073798 0.000000 14 H 3.695086 1.073017 1.823302 0.000000 15 C 2.140496 1.316229 2.093203 2.090731 0.000000 16 H 2.428215 2.073468 2.419613 3.040761 1.076353 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): 4.7632531 3.0969790 2.1290026 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 224.8733220082 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.686860100 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= 4.32D-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= 1.78D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 8.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 4.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004586513 0.000622885 -0.000018625 2 1 -0.000508191 -0.000043369 0.000004789 3 1 -0.000499965 0.000200049 -0.000027626 4 6 0.000401146 -0.000916515 0.001036176 5 1 0.000055064 -0.000059200 0.000268321 6 1 0.000149373 -0.000215726 0.000035906 7 6 -0.001206796 0.000287826 0.000273218 8 1 0.000006519 0.000123923 0.000012785 9 6 -0.000401120 -0.000916534 -0.001036180 10 1 -0.000149365 -0.000215733 -0.000035907 11 1 -0.000055062 -0.000059201 -0.000268322 12 6 0.004586504 0.000623080 0.000018630 13 1 0.000499959 0.000200073 0.000027627 14 1 0.000508194 -0.000043349 -0.000004789 15 6 0.001206777 0.000287870 -0.000273219 16 1 -0.000006524 0.000123923 -0.000012784 ------------------------------------------------------------------- Cartesian Forces: Max 0.004586513 RMS 0.001037386 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 = 0.010818712 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 6.91408 # 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 -1.581417 -1.171016 0.327872 2 1 0 -1.140005 -1.336224 1.292027 3 1 0 -2.090400 -2.007989 -0.111872 4 6 0 -0.737435 1.177006 0.258573 5 1 0 -1.215804 2.099994 -0.051928 6 1 0 -0.729575 1.156535 1.342439 7 6 0 -1.495670 -0.008578 -0.283444 8 1 0 -1.936428 0.117281 -1.257394 9 6 0 0.737382 1.177042 -0.258561 10 1 0 0.729523 1.156582 -1.342428 11 1 0 1.215708 2.100049 0.051950 12 6 0 1.581469 -1.170941 -0.327884 13 1 0 2.090490 -2.007895 0.111851 14 1 0 1.140065 -1.336159 -1.292040 15 6 0 1.495671 -0.008513 0.283443 16 1 0 1.936424 0.117357 1.257394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073188 0.000000 3 H 1.073761 1.823581 0.000000 4 C 2.496060 2.747074 3.480220 0.000000 5 H 3.313220 3.690468 4.200480 1.084968 0.000000 6 H 2.678148 2.526825 3.739128 1.084088 1.752368 7 C 1.316176 2.090753 2.093032 1.508082 2.139627 8 H 2.073357 3.040808 2.419236 2.204258 2.429732 9 C 3.351732 3.499345 4.261724 1.562855 2.170132 10 H 3.680768 4.080388 4.413699 2.171540 2.517878 11 H 4.312761 4.346855 5.275715 2.170132 2.433730 12 C 3.230149 3.171412 3.772258 3.351731 4.312760 13 H 3.772258 3.504292 4.186872 4.261723 5.275714 14 H 3.171411 3.446175 3.504291 3.499344 4.346854 15 C 3.289658 3.118789 4.124813 2.528406 3.451140 16 H 3.859938 3.402722 4.754713 3.044671 3.947368 6 7 8 9 10 6 H 0.000000 7 C 2.141935 0.000000 8 H 3.048881 1.076423 0.000000 9 C 2.171540 2.528406 3.044671 0.000000 10 H 3.055728 2.725899 2.862633 1.084088 0.000000 11 H 2.517878 3.451140 3.947368 1.084968 1.752368 12 C 3.680767 3.289657 3.859936 2.496059 2.678148 13 H 4.413698 4.124812 4.754711 3.480220 3.739128 14 H 4.080387 3.118787 3.402719 2.747074 2.526825 15 C 2.725899 3.044582 3.764214 1.508082 2.141935 16 H 2.862634 3.764214 4.617699 2.204259 3.048881 11 12 13 14 15 11 H 0.000000 12 C 3.313220 0.000000 13 H 4.200481 1.073761 0.000000 14 H 3.690469 1.073188 1.823581 0.000000 15 C 2.139627 1.316176 2.093032 2.090753 0.000000 16 H 2.429731 2.073357 2.419236 3.040808 1.076423 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): 4.7889268 3.0421035 2.1093154 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 224.4682421882 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.687554600 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= 4.29D-02 4.48D-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= 1.72D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 4.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-10 4.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-12 2.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003977568 0.000600120 -0.000030633 2 1 -0.000458547 -0.000027971 -0.000001161 3 1 -0.000423395 0.000180234 -0.000030711 4 6 0.000360479 -0.000819771 0.000945721 5 1 0.000054309 -0.000063021 0.000244963 6 1 0.000134046 -0.000194879 0.000020961 7 6 -0.001010183 0.000224069 0.000264731 8 1 0.000024067 0.000101105 0.000015702 9 6 -0.000360451 -0.000819785 -0.000945727 10 1 -0.000134039 -0.000194886 -0.000020962 11 1 -0.000054306 -0.000063022 -0.000244964 12 6 0.003977554 0.000600294 0.000030638 13 1 0.000423389 0.000180254 0.000030712 14 1 0.000458550 -0.000027951 0.000001161 15 6 0.001010168 0.000224108 -0.000264729 16 1 -0.000024072 0.000101104 -0.000015700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003977568 RMS 0.000903175 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 = 0.012983413 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 7.22847 # 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 -1.608211 -1.167527 0.328104 2 1 0 -1.175447 -1.339205 1.295217 3 1 0 -2.125893 -1.997025 -0.115550 4 6 0 -0.734828 1.171232 0.264838 5 1 0 -1.213331 2.098308 -0.033340 6 1 0 -0.718466 1.140878 1.348413 7 6 0 -1.502150 -0.006237 -0.282086 8 1 0 -1.934922 0.125964 -1.258851 9 6 0 0.734775 1.171268 -0.264827 10 1 0 0.718414 1.140924 -1.348401 11 1 0 1.213236 2.098362 0.033362 12 6 0 1.608263 -1.167451 -0.328116 13 1 0 2.125983 -1.996930 0.115530 14 1 0 1.175506 -1.339139 -1.295230 15 6 0 1.502151 -0.006171 0.282086 16 1 0 1.934918 0.126040 1.258852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073343 0.000000 3 H 1.073727 1.823825 0.000000 4 C 2.497317 2.749203 3.481035 0.000000 5 H 3.309418 3.685511 4.196579 1.085056 0.000000 6 H 2.676081 2.522394 3.737709 1.084123 1.752371 7 C 1.316121 2.090795 2.092851 1.508092 2.138784 8 H 2.073231 3.040853 2.418820 2.203280 2.431606 9 C 3.363199 3.519255 4.271274 1.562138 2.169817 10 H 3.681413 4.089800 4.410978 2.171491 2.525392 11 H 4.325907 4.372065 5.286223 2.169817 2.427484 12 C 3.282732 3.227034 3.831097 3.363199 4.325906 13 H 3.831097 3.567030 4.258151 4.271273 5.286223 14 H 3.227033 3.498198 3.567029 3.519254 4.372065 15 C 3.320424 3.157997 4.157441 2.527973 3.449952 16 H 3.885018 3.438406 4.783991 3.034474 3.933328 6 7 8 9 10 6 H 0.000000 7 C 2.142092 0.000000 8 H 3.050843 1.076494 0.000000 9 C 2.171491 2.527973 3.034473 0.000000 10 H 3.055720 2.717336 2.842245 1.084123 0.000000 11 H 2.525392 3.449952 3.933328 1.085056 1.752371 12 C 3.681412 3.320423 3.885017 2.497317 2.676081 13 H 4.410978 4.157440 4.783990 3.481035 3.737709 14 H 4.089799 3.157995 3.438404 2.749203 2.522395 15 C 2.717335 3.056814 3.769008 1.508092 2.142092 16 H 2.842246 3.769008 4.616762 2.203280 3.050843 11 12 13 14 15 11 H 0.000000 12 C 3.309418 0.000000 13 H 4.196579 1.073727 0.000000 14 H 3.685512 1.073343 1.823825 0.000000 15 C 2.138784 1.316121 2.092851 2.090795 0.000000 16 H 2.431606 2.073231 2.418820 3.040853 1.076494 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): 4.8159423 2.9889395 2.0901861 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 224.0807891132 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.688158963 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= 4.27D-02 4.48D-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= 1.65D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003436066 0.000577456 -0.000024298 2 1 -0.000410196 -0.000013317 -0.000006637 3 1 -0.000357918 0.000162289 -0.000028556 4 6 0.000315073 -0.000726317 0.000833104 5 1 0.000052935 -0.000065143 0.000216552 6 1 0.000115949 -0.000171835 0.000007166 7 6 -0.000846756 0.000157807 0.000249418 8 1 0.000034744 0.000078958 0.000019168 9 6 -0.000315045 -0.000726328 -0.000833111 10 1 -0.000115942 -0.000171841 -0.000007167 11 1 -0.000052932 -0.000065143 -0.000216553 12 6 0.003436049 0.000577609 0.000024303 13 1 0.000357911 0.000162305 0.000028558 14 1 0.000410199 -0.000013299 0.000006637 15 6 0.000846744 0.000157841 -0.000249415 16 1 -0.000034749 0.000078956 -0.000019167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003436066 RMS 0.000782467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000203 at pt 70 Maximum DWI gradient std dev = 0.015498226 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 7.54288 # 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 -1.634980 -1.163741 0.328486 2 1 0 -1.211702 -1.341463 1.298855 3 1 0 -2.160820 -1.985834 -0.119265 4 6 0 -0.732214 1.165313 0.271071 5 1 0 -1.210736 2.096338 -0.014811 6 1 0 -0.707433 1.125075 1.354192 7 6 0 -1.508387 -0.004040 -0.280687 8 1 0 -1.932443 0.134037 -1.260534 9 6 0 0.732161 1.165349 -0.271059 10 1 0 0.707383 1.125121 -1.354180 11 1 0 1.210641 2.096393 0.014833 12 6 0 1.635032 -1.163664 -0.328498 13 1 0 2.160909 -1.985737 0.119245 14 1 0 1.211762 -1.341395 -1.298869 15 6 0 1.508388 -0.003975 0.280687 16 1 0 1.932438 0.134112 1.260535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.073697 1.824035 0.000000 4 C 2.498555 2.751395 3.481810 0.000000 5 H 3.305443 3.680244 4.192576 1.085136 0.000000 6 H 2.674153 2.518166 3.736464 1.084151 1.752380 7 C 1.316064 2.090855 2.092661 1.508068 2.137961 8 H 2.073089 3.040895 2.418368 2.202247 2.433786 9 C 3.374533 3.539398 4.280459 1.561505 2.169620 10 H 3.681972 4.099454 4.407907 2.171519 2.533052 11 H 4.338711 4.397194 5.296160 2.169620 2.421558 12 C 3.335357 3.283868 3.889503 3.374532 4.338711 13 H 3.889503 3.630575 4.328305 4.280459 5.296159 14 H 3.283867 3.552654 3.630575 3.539398 4.397193 15 C 3.350836 3.197567 4.189369 2.527374 3.448517 16 H 3.908914 3.473386 4.811733 3.023703 3.918722 6 7 8 9 10 6 H 0.000000 7 C 2.142255 0.000000 8 H 3.052801 1.076564 0.000000 9 C 2.171519 2.527374 3.023703 0.000000 10 H 3.055648 2.708695 2.821293 1.084151 0.000000 11 H 2.533052 3.448517 3.918722 1.085136 1.752380 12 C 3.681972 3.350835 3.908912 2.498555 2.674153 13 H 4.407906 4.189368 4.811732 3.481810 3.736464 14 H 4.099453 3.197565 3.473384 2.751395 2.518166 15 C 2.708695 3.068562 3.772761 1.508068 2.142255 16 H 2.821294 3.772761 4.614444 2.202247 3.052801 11 12 13 14 15 11 H 0.000000 12 C 3.305443 0.000000 13 H 4.192577 1.073697 0.000000 14 H 3.680245 1.073483 1.824035 0.000000 15 C 2.137961 1.316064 2.092661 2.090855 0.000000 16 H 2.433785 2.073089 2.418368 3.040895 1.076564 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): 4.8443976 2.9371551 2.0714719 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 223.7072301855 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.688681191 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= 4.25D-02 4.49D-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= 1.59D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-05 7.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-10 4.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.54D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002951749 0.000555091 -0.000004314 2 1 -0.000363508 0.000000659 -0.000011077 3 1 -0.000301415 0.000145535 -0.000022826 4 6 0.000265946 -0.000636770 0.000706124 5 1 0.000050372 -0.000065004 0.000184677 6 1 0.000096229 -0.000147529 -0.000004155 7 6 -0.000710531 0.000090374 0.000228338 8 1 0.000040269 0.000057556 0.000022360 9 6 -0.000265920 -0.000636778 -0.000706131 10 1 -0.000096222 -0.000147534 0.000004154 11 1 -0.000050370 -0.000065005 -0.000184678 12 6 0.002951729 0.000555224 0.000004318 13 1 0.000301409 0.000145548 0.000022827 14 1 0.000363510 0.000000675 0.000011077 15 6 0.000710523 0.000090403 -0.000228335 16 1 -0.000040272 0.000057554 -0.000022359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951749 RMS 0.000673397 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 = 0.018302624 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 7.85728 # 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 -1.661802 -1.159612 0.329184 2 1 0 -1.248761 -1.342768 1.303086 3 1 0 -2.195356 -1.974434 -0.122645 4 6 0 -0.729663 1.159272 0.277074 5 1 0 -1.208022 2.094053 0.003138 6 1 0 -0.696823 1.109411 1.359602 7 6 0 -1.514423 -0.002075 -0.279304 8 1 0 -1.929115 0.141244 -1.262475 9 6 0 0.729611 1.159309 -0.277062 10 1 0 0.696773 1.109457 -1.359591 11 1 0 1.207927 2.094108 -0.003116 12 6 0 1.661854 -1.159533 -0.329196 13 1 0 2.195446 -1.974336 0.122625 14 1 0 1.248821 -1.342698 -1.303100 15 6 0 1.514423 -0.002009 0.279304 16 1 0 1.929110 0.141319 1.262476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073608 0.000000 3 H 1.073669 1.824213 0.000000 4 C 2.499765 2.753610 3.482549 0.000000 5 H 3.301297 3.674679 4.188465 1.085211 0.000000 6 H 2.672342 2.514162 3.735339 1.084174 1.752381 7 C 1.316005 2.090931 2.092465 1.508023 2.137150 8 H 2.072935 3.040934 2.417890 2.201198 2.436229 9 C 3.385821 3.559665 4.289478 1.560944 2.169488 10 H 3.682867 4.109545 4.405091 2.171606 2.540610 11 H 4.351145 4.421945 5.305625 2.169488 2.415957 12 C 3.388237 3.342095 3.947759 3.385820 4.351144 13 H 3.947759 3.695258 4.397647 4.289478 5.305625 14 H 3.342095 3.609727 3.695257 3.559664 4.421945 15 C 3.380967 3.237430 4.220721 2.526758 3.446948 16 H 3.931679 3.507567 4.837995 3.012693 3.903933 6 7 8 9 10 6 H 0.000000 7 C 2.142402 0.000000 8 H 3.054698 1.076631 0.000000 9 C 2.171606 2.526758 3.012693 0.000000 10 H 3.055506 2.700354 2.800385 1.084174 0.000000 11 H 2.540610 3.446948 3.903933 1.085211 1.752381 12 C 3.682866 3.380966 3.931678 2.499765 2.672342 13 H 4.405091 4.220721 4.837994 3.482549 3.735339 14 H 4.109544 3.237429 3.507566 2.753610 2.514163 15 C 2.700354 3.079927 3.775654 1.508023 2.142402 16 H 2.800385 3.775654 4.610995 2.201198 3.054697 11 12 13 14 15 11 H 0.000000 12 C 3.301297 0.000000 13 H 4.188465 1.073669 0.000000 14 H 3.674679 1.073608 1.824213 0.000000 15 C 2.137150 1.316005 2.092465 2.090931 0.000000 16 H 2.436229 2.072935 2.417890 3.040934 1.076631 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): 4.8743930 2.8864464 2.0530422 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 223.3439234544 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.689128441 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= 4.23D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-03 9.49D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 7.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-10 4.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-12 2.45D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002516414 0.000533538 0.000024591 2 1 -0.000319185 0.000014060 -0.000014369 3 1 -0.000252222 0.000129354 -0.000015195 4 6 0.000215173 -0.000551466 0.000573440 5 1 0.000046250 -0.000062330 0.000151218 6 1 0.000076185 -0.000122982 -0.000012097 7 6 -0.000594458 0.000022850 0.000203049 8 1 0.000042627 0.000036900 0.000024929 9 6 -0.000215150 -0.000551473 -0.000573446 10 1 -0.000076180 -0.000122986 0.000012096 11 1 -0.000046247 -0.000062331 -0.000151219 12 6 0.002516394 0.000533653 -0.000024586 13 1 0.000252216 0.000129365 0.000015197 14 1 0.000319185 0.000014074 0.000014369 15 6 0.000594454 0.000022875 -0.000203047 16 1 -0.000042630 0.000036898 -0.000024928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516414 RMS 0.000574769 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 = 0.021415183 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 8.17167 # 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 -1.688742 -1.155085 0.330387 2 1 0 -1.286690 -1.342820 1.308134 3 1 0 -2.229602 -1.962872 -0.125305 4 6 0 -0.727255 1.153144 0.282648 5 1 0 -1.205227 2.091428 0.019968 6 1 0 -0.686988 1.094189 1.364486 7 6 0 -1.520259 -0.000448 -0.278010 8 1 0 -1.924931 0.147256 -1.264772 9 6 0 0.727203 1.153180 -0.282637 10 1 0 0.686939 1.094234 -1.364475 11 1 0 1.205132 2.091483 -0.019947 12 6 0 1.688794 -1.155005 -0.330399 13 1 0 2.229691 -1.962773 0.125285 14 1 0 1.286750 -1.342749 -1.308147 15 6 0 1.520259 -0.000382 0.278010 16 1 0 1.924925 0.147331 1.264773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073722 0.000000 3 H 1.073642 1.824361 0.000000 4 C 2.500931 2.755798 3.483250 0.000000 5 H 3.296967 3.668796 4.184232 1.085281 0.000000 6 H 2.670599 2.510344 3.734268 1.084191 1.752366 7 C 1.315948 2.091021 2.092270 1.507968 2.136348 8 H 2.072778 3.040974 2.417406 2.200170 2.438921 9 C 3.397157 3.579991 4.298515 1.560447 2.169369 10 H 3.684542 4.120350 4.403141 2.171735 2.547817 11 H 4.363191 4.446056 5.314724 2.169369 2.410689 12 C 3.441567 3.401994 4.006063 3.397156 4.363191 13 H 4.006063 3.761437 4.466328 4.298515 5.314724 14 H 3.401994 3.669812 3.761436 3.579990 4.446055 15 C 3.410831 3.277539 4.251528 2.526255 3.445363 16 H 3.953220 3.540749 4.862651 3.001714 3.889332 6 7 8 9 10 6 H 0.000000 7 C 2.142513 0.000000 8 H 3.056498 1.076696 0.000000 9 C 2.171735 2.526255 3.001714 0.000000 10 H 3.055308 2.692668 2.780031 1.084191 0.000000 11 H 2.547817 3.445363 3.889332 1.085281 1.752366 12 C 3.684541 3.410831 3.953219 2.500931 2.670599 13 H 4.403141 4.251528 4.862650 3.483250 3.734268 14 H 4.120349 3.277538 3.540748 2.755798 2.510345 15 C 2.692668 3.090940 3.777739 1.507968 2.142513 16 H 2.780031 3.777739 4.606516 2.200170 3.056498 11 12 13 14 15 11 H 0.000000 12 C 3.296967 0.000000 13 H 4.184232 1.073642 0.000000 14 H 3.668796 1.073722 1.824361 0.000000 15 C 2.136348 1.315948 2.092270 2.091021 0.000000 16 H 2.438921 2.072778 2.417406 3.040974 1.076696 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): 4.9060006 2.8365990 2.0348089 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 222.9880362897 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.689507574 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= 4.24D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 7.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-12 2.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002124182 0.000513703 0.000057778 2 1 -0.000278155 0.000027078 -0.000017114 3 1 -0.000209176 0.000113293 -0.000007197 4 6 0.000165457 -0.000470697 0.000443398 5 1 0.000040453 -0.000057117 0.000118058 6 1 0.000057092 -0.000099151 -0.000016244 7 6 -0.000492203 -0.000044100 0.000175662 8 1 0.000043728 0.000016927 0.000027175 9 6 -0.000165437 -0.000470701 -0.000443404 10 1 -0.000057088 -0.000099155 0.000016243 11 1 -0.000040450 -0.000057118 -0.000118059 12 6 0.002124162 0.000513800 -0.000057773 13 1 0.000209171 0.000113303 0.000007198 14 1 0.000278154 0.000027091 0.000017114 15 6 0.000492203 -0.000044080 -0.000175662 16 1 -0.000043729 0.000016925 -0.000027175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124182 RMS 0.000486062 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 = 0.025039737 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 8.48604 # 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 -1.715832 -1.150095 0.332313 2 1 0 -1.325635 -1.341235 1.314309 3 1 0 -2.263537 -1.951237 -0.126860 4 6 0 -0.725071 1.146981 0.287599 5 1 0 -1.202432 2.088450 0.035124 6 1 0 -0.678286 1.079741 1.368706 7 6 0 -1.525832 0.000710 -0.276887 8 1 0 -1.919695 0.151641 -1.267596 9 6 0 0.725019 1.147017 -0.287587 10 1 0 0.678237 1.079786 -1.368695 11 1 0 1.202337 2.088505 -0.035103 12 6 0 1.715884 -1.150014 -0.332325 13 1 0 2.263625 -1.951135 0.126840 14 1 0 1.325696 -1.341161 -1.314323 15 6 0 1.525832 0.000776 0.276887 16 1 0 1.919689 0.151716 1.267597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073827 0.000000 3 H 1.073615 1.824481 0.000000 4 C 2.502032 2.757903 3.483907 0.000000 5 H 3.292427 3.662544 4.179863 1.085348 0.000000 6 H 2.668854 2.506620 3.733171 1.084206 1.752331 7 C 1.315894 2.091124 2.092083 1.507912 2.135555 8 H 2.072628 3.041023 2.416941 2.199195 2.441879 9 C 3.408630 3.600368 4.307723 1.560001 2.169218 10 H 3.687461 4.132234 4.402645 2.171888 2.554413 11 H 4.374842 4.469303 5.323553 2.169218 2.405795 12 C 3.495486 3.463930 4.064476 3.408629 4.374841 13 H 4.064476 3.829472 4.534265 4.307723 5.323553 14 H 3.463930 3.733532 3.829471 3.600368 4.469303 15 C 3.440344 3.317846 4.281668 2.525958 3.443872 16 H 3.973220 3.572564 4.885314 2.990937 3.875251 6 7 8 9 10 6 H 0.000000 7 C 2.142573 0.000000 8 H 3.058195 1.076760 0.000000 9 C 2.171888 2.525958 2.990937 0.000000 10 H 3.055081 2.685958 2.760602 1.084206 0.000000 11 H 2.554413 3.443872 3.875251 1.085348 1.752331 12 C 3.687460 3.440343 3.973220 2.502032 2.668854 13 H 4.402645 4.281668 4.885314 3.483907 3.733171 14 H 4.132233 3.317846 3.572562 2.757903 2.506620 15 C 2.685958 3.101502 3.778868 1.507912 2.142573 16 H 2.760602 3.778868 4.600877 2.199195 3.058195 11 12 13 14 15 11 H 0.000000 12 C 3.292427 0.000000 13 H 4.179863 1.073615 0.000000 14 H 3.662544 1.073827 1.824481 0.000000 15 C 2.135555 1.315894 2.092083 2.091124 0.000000 16 H 2.441879 2.072628 2.416941 3.041023 1.076760 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): 4.9392267 2.7875422 2.0167540 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 222.6381905884 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.689825569 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= 4.24D-02 4.49D-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= 1.36D-03 8.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-12 2.20D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001771491 0.000496981 0.000090898 2 1 -0.000241411 0.000040012 -0.000020743 3 1 -0.000171681 0.000097035 -0.000000092 4 6 0.000119481 -0.000394867 0.000323039 5 1 0.000033150 -0.000049616 0.000086845 6 1 0.000040009 -0.000076833 -0.000016696 7 6 -0.000399742 -0.000110223 0.000148595 8 1 0.000045114 -0.000002544 0.000030264 9 6 -0.000119464 -0.000394870 -0.000323044 10 1 -0.000040005 -0.000076835 0.000016695 11 1 -0.000033148 -0.000049617 -0.000086846 12 6 0.001771471 0.000497063 -0.000090894 13 1 0.000171677 0.000097042 0.000000093 14 1 0.000241410 0.000040024 0.000020744 15 6 0.000399745 -0.000110206 -0.000148595 16 1 -0.000045114 -0.000002547 -0.000030264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771491 RMS 0.000407383 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 = 0.029777749 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.80037 # 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 -1.743048 -1.144577 0.335200 2 1 0 -1.365802 -1.337538 1.322000 3 1 0 -2.296989 -1.939670 -0.126931 4 6 0 -0.723197 1.140864 0.291728 5 1 0 -1.199766 2.085119 0.048021 6 1 0 -0.671071 1.066455 1.372137 7 6 0 -1.530994 0.001235 -0.276026 8 1 0 -1.913006 0.153851 -1.271178 9 6 0 0.723145 1.140900 -0.291717 10 1 0 0.671023 1.066500 -1.372126 11 1 0 1.199672 2.085174 -0.047999 12 6 0 1.743100 -1.144494 -0.335212 13 1 0 2.297077 -1.939567 0.126911 14 1 0 1.365862 -1.337463 -1.322014 15 6 0 1.530994 0.001302 0.276026 16 1 0 1.912999 0.153925 1.271180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073929 0.000000 3 H 1.073587 1.824574 0.000000 4 C 2.503043 2.759869 3.484506 0.000000 5 H 3.287637 3.655840 4.175335 1.085416 0.000000 6 H 2.667027 2.502868 3.731970 1.084222 1.752278 7 C 1.315846 2.091242 2.091911 1.507858 2.134780 8 H 2.072499 3.041093 2.416521 2.198299 2.445157 9 C 3.420313 3.620834 4.317207 1.559588 2.168999 10 H 3.692095 4.145645 4.404164 2.172048 2.560128 11 H 4.386083 4.491493 5.332188 2.168999 2.401358 12 C 3.550026 3.528298 4.122863 3.420312 4.386083 13 H 4.122864 3.899661 4.601073 4.317207 5.332188 14 H 3.528298 3.801684 3.899661 3.620834 4.491493 15 C 3.469278 3.358271 4.310823 2.525910 3.442576 16 H 3.991096 3.602441 4.905288 2.980420 3.861986 6 7 8 9 10 6 H 0.000000 7 C 2.142569 0.000000 8 H 3.059798 1.076825 0.000000 9 C 2.172048 2.525910 2.980420 0.000000 10 H 3.054865 2.680504 2.742321 1.084222 0.000000 11 H 2.560128 3.442576 3.861986 1.085416 1.752278 12 C 3.692094 3.469278 3.991095 2.503043 2.667027 13 H 4.404164 4.310823 4.905287 3.484506 3.731970 14 H 4.145645 3.358270 3.602440 2.759869 2.502868 15 C 2.680504 3.111355 3.778657 1.507858 2.142569 16 H 2.742321 3.778657 4.593680 2.198299 3.059798 11 12 13 14 15 11 H 0.000000 12 C 3.287637 0.000000 13 H 4.175335 1.073587 0.000000 14 H 3.655841 1.073929 1.824574 0.000000 15 C 2.134780 1.315846 2.091911 2.091242 0.000000 16 H 2.445157 2.072499 2.416521 3.041093 1.076825 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): 4.9739662 2.7393923 1.9989487 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 222.2949281036 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.690089810 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= 4.25D-02 4.48D-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= 1.28D-03 8.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 6.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 2.08D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.001456849 0.000485090 0.000120241 2 1 -0.000209901 0.000053289 -0.000027675 3 1 -0.000139605 0.000080473 0.000005319 4 6 0.000079468 -0.000324651 0.000217373 5 1 0.000024798 -0.000040317 0.000058838 6 1 0.000025639 -0.000056633 -0.000014063 7 6 -0.000316234 -0.000175525 0.000124235 8 1 0.000047806 -0.000021770 0.000036320 9 6 -0.000079454 -0.000324654 -0.000217377 10 1 -0.000025637 -0.000056634 0.000014063 11 1 -0.000024796 -0.000040318 -0.000058839 12 6 0.001456829 0.000485158 -0.000120236 13 1 0.000139601 0.000080479 -0.000005318 14 1 0.000209899 0.000053299 0.000027676 15 6 0.000316240 -0.000175513 -0.000124236 16 1 -0.000047806 -0.000021772 -0.000036321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456849 RMS 0.000339417 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 = 0.037028351 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 9.11465 # 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 -1.770272 -1.138472 0.339283 2 1 0 -1.407380 -1.331197 1.331608 3 1 0 -2.329613 -1.928376 -0.125167 4 6 0 -0.721716 1.134913 0.294844 5 1 0 -1.197400 2.081451 0.058046 6 1 0 -0.665695 1.054785 1.374668 7 6 0 -1.535518 0.000940 -0.275516 8 1 0 -1.904304 0.153237 -1.275767 9 6 0 0.721665 1.134948 -0.294833 10 1 0 0.665647 1.054829 -1.374657 11 1 0 1.197305 2.081506 -0.058025 12 6 0 1.770323 -1.138388 -0.339294 13 1 0 2.329700 -1.928272 0.125148 14 1 0 1.407439 -1.331120 -1.331622 15 6 0 1.535518 0.001007 0.275516 16 1 0 1.904297 0.153311 1.275768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074032 0.000000 3 H 1.073557 1.824646 0.000000 4 C 2.503941 2.761650 3.485036 0.000000 5 H 3.282556 3.648591 4.170633 1.085487 0.000000 6 H 2.665049 2.498971 3.730600 1.084240 1.752211 7 C 1.315806 2.091377 2.091758 1.507806 2.134037 8 H 2.072405 3.041198 2.416170 2.197503 2.448832 9 C 3.432243 3.641430 4.327012 1.559188 2.168686 10 H 3.698900 4.161061 4.408210 2.172194 2.564670 11 H 4.396888 4.512428 5.340675 2.168686 2.397517 12 C 3.605035 3.595398 4.180838 3.432242 4.396888 13 H 4.180838 3.972129 4.666032 4.327012 5.340675 14 H 3.595398 3.875048 3.972129 3.641430 4.512427 15 C 3.497245 3.398639 4.338468 2.526108 3.441567 16 H 4.006016 3.629612 4.921588 2.970135 3.849818 6 7 8 9 10 6 H 0.000000 7 C 2.142496 0.000000 8 H 3.061330 1.076893 0.000000 9 C 2.172194 2.526108 2.970135 0.000000 10 H 3.054711 2.676550 2.725307 1.084240 0.000000 11 H 2.564670 3.441567 3.849818 1.085487 1.752211 12 C 3.698899 3.497245 4.006015 2.503941 2.665049 13 H 4.408210 4.338467 4.921588 3.485036 3.730600 14 H 4.161061 3.398638 3.629611 2.761650 2.498972 15 C 2.676550 3.120080 3.776510 1.507806 2.142496 16 H 2.725307 3.776510 4.584296 2.197503 3.061330 11 12 13 14 15 11 H 0.000000 12 C 3.282556 0.000000 13 H 4.170634 1.073557 0.000000 14 H 3.648591 1.074032 1.824646 0.000000 15 C 2.134037 1.315806 2.091758 2.091377 0.000000 16 H 2.448832 2.072405 2.416170 3.041198 1.076893 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): 5.0099557 2.6924809 1.9815609 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 221.9609176640 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.690308208 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= 4.25D-02 4.48D-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= 1.20D-03 8.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.18D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.001180376 0.000479452 0.000143148 2 1 -0.000184455 0.000067365 -0.000041122 3 1 -0.000112989 0.000063799 0.000008845 4 6 0.000046807 -0.000260957 0.000129297 5 1 0.000016200 -0.000030095 0.000034922 6 1 0.000014261 -0.000039015 -0.000009551 7 6 -0.000243788 -0.000239606 0.000104415 8 1 0.000052370 -0.000040979 0.000048322 9 6 -0.000046796 -0.000260959 -0.000129300 10 1 -0.000014259 -0.000039016 0.000009551 11 1 -0.000016199 -0.000030096 -0.000034922 12 6 0.001180355 0.000479508 -0.000143143 13 1 0.000112986 0.000063804 -0.000008845 14 1 0.000184453 0.000067373 0.000041123 15 6 0.000243798 -0.000239596 -0.000104418 16 1 -0.000052368 -0.000040981 -0.000048323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180376 RMS 0.000283324 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 = 0.049445962 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 9.42884 # 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 -1.797268 -1.131752 0.344739 2 1 0 -1.450419 -1.321707 1.343433 3 1 0 -2.360905 -1.917615 -0.121300 4 6 0 -0.720704 1.129278 0.296773 5 1 0 -1.195525 2.077486 0.064612 6 1 0 -0.662465 1.045222 1.376207 7 6 0 -1.539133 -0.000367 -0.275423 8 1 0 -1.893000 0.149144 -1.281546 9 6 0 0.720653 1.129314 -0.296762 10 1 0 0.662418 1.045266 -1.376196 11 1 0 1.195430 2.077541 -0.064591 12 6 0 1.797319 -1.131667 -0.344750 13 1 0 2.360991 -1.917509 0.121281 14 1 0 1.450479 -1.321628 -1.343447 15 6 0 1.539133 -0.000300 0.275423 16 1 0 1.892994 0.149217 1.281547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074140 0.000000 3 H 1.073527 1.824701 0.000000 4 C 2.504705 2.763206 3.485485 0.000000 5 H 3.277160 3.640724 4.165754 1.085565 0.000000 6 H 2.662878 2.494855 3.729025 1.084267 1.752142 7 C 1.315776 2.091532 2.091627 1.507757 2.133346 8 H 2.072356 3.041348 2.415905 2.196823 2.452981 9 C 3.444396 3.662144 4.337114 1.558780 2.168262 10 H 3.708244 4.178879 4.415191 2.172305 2.567753 11 H 4.407193 4.531880 5.349019 2.168262 2.394443 12 C 3.660116 3.665226 4.237743 3.444396 4.407193 13 H 4.237743 4.046664 4.728123 4.337114 5.349019 14 H 3.665226 3.954053 4.046663 3.662144 4.531880 15 C 3.523713 3.438631 4.363918 2.526513 3.440929 16 H 4.017029 3.653198 4.933095 2.960020 3.839024 6 7 8 9 10 6 H 0.000000 7 C 2.142355 0.000000 8 H 3.062813 1.076967 0.000000 9 C 2.172305 2.526513 2.960020 0.000000 10 H 3.054675 2.674299 2.709641 1.084267 0.000000 11 H 2.567753 3.440929 3.839023 1.085565 1.752142 12 C 3.708244 3.523713 4.017028 2.504705 2.662878 13 H 4.415190 4.363918 4.933095 3.485485 3.729025 14 H 4.178878 3.438631 3.653198 2.763206 2.494855 15 C 2.674299 3.127163 3.771740 1.507757 2.142355 16 H 2.709641 3.771740 4.572002 2.196823 3.062813 11 12 13 14 15 11 H 0.000000 12 C 3.277160 0.000000 13 H 4.165755 1.073527 0.000000 14 H 3.640724 1.074140 1.824701 0.000000 15 C 2.133346 1.315776 2.091627 2.091532 0.000000 16 H 2.452981 2.072356 2.415905 3.041348 1.076967 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): 5.0467502 2.6473446 1.9648417 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 221.6407417432 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.690489107 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= 4.26D-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= 1.11D-03 8.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-08 4.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-12 2.31D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000943188 0.000480134 0.000158423 2 1 -0.000165552 0.000082361 -0.000064289 3 1 -0.000091680 0.000047705 0.000011062 4 6 0.000021922 -0.000204665 0.000059916 5 1 0.000008525 -0.000020407 0.000015724 6 1 0.000005701 -0.000024359 -0.000005097 7 6 -0.000185871 -0.000300755 0.000089891 8 1 0.000058925 -0.000060043 0.000069363 9 6 -0.000021913 -0.000204666 -0.000059918 10 1 -0.000005699 -0.000024360 0.000005097 11 1 -0.000008524 -0.000020407 -0.000015724 12 6 0.000943167 0.000480180 -0.000158418 13 1 0.000091678 0.000047709 -0.000011062 14 1 0.000165549 0.000082368 0.000064291 15 6 0.000185884 -0.000300748 -0.000089894 16 1 -0.000058923 -0.000060046 -0.000069365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943188 RMS 0.000240371 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 = 0.070811711 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 9.74296 # 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 -1.823702 -1.124441 0.351612 2 1 0 -1.494719 -1.308754 1.357507 3 1 0 -2.390309 -1.907649 -0.115229 4 6 0 -0.720206 1.124116 0.297411 5 1 0 -1.194303 2.073288 0.067309 6 1 0 -0.661558 1.038187 1.376713 7 6 0 -1.541598 -0.002822 -0.275760 8 1 0 -1.878696 0.141099 -1.288522 9 6 0 0.720155 1.124151 -0.297400 10 1 0 0.661511 1.038231 -1.376703 11 1 0 1.194209 2.073343 -0.067288 12 6 0 1.823753 -1.124355 -0.351623 13 1 0 2.390395 -1.907542 0.115209 14 1 0 1.494778 -1.308673 -1.357520 15 6 0 1.541598 -0.002755 0.275760 16 1 0 1.878690 0.141171 1.288523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074256 0.000000 3 H 1.073499 1.824748 0.000000 4 C 2.505324 2.764513 3.485845 0.000000 5 H 3.271458 3.632227 4.160723 1.085653 0.000000 6 H 2.660521 2.490514 3.727254 1.084304 1.752081 7 C 1.315754 2.091702 2.091518 1.507713 2.132731 8 H 2.072354 3.041542 2.415726 2.196270 2.457646 9 C 3.456673 3.682854 4.347412 1.558345 2.167723 10 H 3.720283 4.199235 4.425284 2.172366 2.569155 11 H 4.416909 4.549611 5.357179 2.167723 2.392301 12 C 3.714629 3.737297 4.292756 3.456673 4.416909 13 H 4.292756 4.122617 4.786255 4.347411 5.357179 14 H 3.737297 4.038374 4.122616 3.682854 4.549610 15 C 3.548123 3.477792 4.386501 2.527066 3.440721 16 H 4.023342 3.672456 4.938880 2.950041 3.829846 6 7 8 9 10 6 H 0.000000 7 C 2.142157 0.000000 8 H 3.064256 1.077049 0.000000 9 C 2.172366 2.527066 2.950041 0.000000 10 H 3.054801 2.673865 2.695418 1.084304 0.000000 11 H 2.569155 3.440721 3.829846 1.085653 1.752081 12 C 3.720283 3.548123 4.023342 2.505324 2.660521 13 H 4.425284 4.386501 4.938880 3.485845 3.727254 14 H 4.199234 3.477791 3.672456 2.764513 2.490514 15 C 2.673865 3.132136 3.763786 1.507713 2.142157 16 H 2.695418 3.763786 4.556217 2.196270 3.064256 11 12 13 14 15 11 H 0.000000 12 C 3.271458 0.000000 13 H 4.160723 1.073499 0.000000 14 H 3.632227 1.074256 1.824748 0.000000 15 C 2.132731 1.315754 2.091518 2.091702 0.000000 16 H 2.457646 2.072354 2.415726 3.041542 1.077049 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): 5.0837924 2.6046168 1.9490675 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 221.3398828601 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.690640856 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= 4.26D-02 4.46D-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= 1.03D-03 8.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-05 5.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-08 4.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.38D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-15 1.06D-08. 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 -0.000746489 0.000484635 0.000166421 2 1 -0.000152833 0.000097505 -0.000098180 3 1 -0.000074943 0.000033425 0.000013089 4 6 0.000004198 -0.000156348 0.000008920 5 1 0.000003148 -0.000013234 0.000001636 6 1 -0.000000583 -0.000012936 -0.000003078 7 6 -0.000144761 -0.000355027 0.000080201 8 1 0.000066990 -0.000078045 0.000100618 9 6 -0.000004191 -0.000156349 -0.000008921 10 1 0.000000584 -0.000012936 0.000003078 11 1 -0.000003147 -0.000013234 -0.000001636 12 6 0.000746467 0.000484671 -0.000166416 13 1 0.000074942 0.000033429 -0.000013089 14 1 0.000152829 0.000097511 0.000098182 15 6 0.000144777 -0.000355021 -0.000080205 16 1 -0.000066987 -0.000078047 -0.000100619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746489 RMS 0.000210976 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 = 0.103878080 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 10.05703 # 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 -1.849248 -1.116617 0.359754 2 1 0 -1.539845 -1.292366 1.373490 3 1 0 -2.417419 -1.898651 -0.107097 4 6 0 -0.720210 1.119528 0.296782 5 1 0 -1.193807 2.068925 0.066106 6 1 0 -0.662918 1.033856 1.376228 7 6 0 -1.542801 -0.006447 -0.276465 8 1 0 -1.861363 0.129023 -1.296455 9 6 0 0.720160 1.119564 -0.296771 10 1 0 0.662872 1.033900 -1.376217 11 1 0 1.193713 2.068980 -0.066085 12 6 0 1.849298 -1.116530 -0.359765 13 1 0 2.417505 -1.898543 0.107078 14 1 0 1.539904 -1.292283 -1.373503 15 6 0 1.542801 -0.006379 0.276465 16 1 0 1.861358 0.129094 1.296456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074373 0.000000 3 H 1.073474 1.824789 0.000000 4 C 2.505801 2.765563 3.486121 0.000000 5 H 3.265504 3.623158 4.155585 1.085753 0.000000 6 H 2.658032 2.486025 3.725335 1.084355 1.752036 7 C 1.315737 2.091877 2.091430 1.507676 2.132210 8 H 2.072389 3.041764 2.415623 2.195845 2.462808 9 C 3.468917 3.703350 4.357752 1.557874 2.167080 10 H 3.734845 4.221891 4.438323 2.172366 2.568818 11 H 4.425944 4.565453 5.365077 2.167080 2.391177 12 C 3.767884 3.810694 4.345162 3.468917 4.425944 13 H 4.345162 4.199032 4.839666 4.357752 5.365077 14 H 3.810693 4.126842 4.199032 3.703350 4.565453 15 C 3.570092 3.515670 4.405809 2.527707 3.440954 16 H 4.024649 3.687094 4.938587 2.940204 3.822399 6 7 8 9 10 6 H 0.000000 7 C 2.141918 0.000000 8 H 3.065652 1.077132 0.000000 9 C 2.172366 2.527707 2.940204 0.000000 10 H 3.055106 2.675213 2.682709 1.084355 0.000000 11 H 2.568818 3.440954 3.822399 1.085753 1.752036 12 C 3.734845 3.570092 4.024649 2.505801 2.658032 13 H 4.438323 4.405809 4.938587 3.486121 3.725335 14 H 4.221891 3.515669 3.687094 2.765563 2.486025 15 C 2.675213 3.134752 3.752432 1.507676 2.141918 16 H 2.682709 3.752432 4.536721 2.195845 3.065652 11 12 13 14 15 11 H 0.000000 12 C 3.265504 0.000000 13 H 4.155585 1.073474 0.000000 14 H 3.623158 1.074373 1.824789 0.000000 15 C 2.132210 1.315737 2.091430 2.091877 0.000000 16 H 2.462808 2.072389 2.415623 3.041764 1.077132 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): 5.1206139 2.5647970 1.9344366 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 221.0628364902 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.690771057 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= 4.27D-02 4.46D-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= 9.37D-04 8.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 5.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-08 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-12 2.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000590098 0.000488567 0.000168491 2 1 -0.000144665 0.000110985 -0.000139623 3 1 -0.000061661 0.000022289 0.000015912 4 6 -0.000007776 -0.000116254 -0.000025447 5 1 0.000000955 -0.000010140 -0.000007428 6 1 -0.000005252 -0.000004750 -0.000005106 7 6 -0.000119584 -0.000397452 0.000074177 8 1 0.000075196 -0.000093266 0.000139340 9 6 0.000007781 -0.000116254 0.000025446 10 1 0.000005252 -0.000004750 0.000005105 11 1 -0.000000954 -0.000010140 0.000007428 12 6 0.000590076 0.000488597 -0.000168486 13 1 0.000061660 0.000022292 -0.000015912 14 1 0.000144661 0.000110991 0.000139625 15 6 0.000119601 -0.000397447 -0.000074181 16 1 -0.000075192 -0.000093268 -0.000139341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590098 RMS 0.000193498 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 = 0.147093612 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 10.37113 # 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 -1.873726 -1.108384 0.368861 2 1 0 -1.585311 -1.272911 1.390754 3 1 0 -2.442158 -1.890628 -0.097273 4 6 0 -0.720648 1.115524 0.295051 5 1 0 -1.193989 2.064449 0.061415 6 1 0 -0.666237 1.032066 1.374880 7 6 0 -1.542799 -0.011136 -0.277405 8 1 0 -1.841354 0.113275 -1.304911 9 6 0 0.720597 1.115560 -0.295040 10 1 0 0.666190 1.032110 -1.374869 11 1 0 1.193895 2.064504 -0.061394 12 6 0 1.873776 -1.108295 -0.368872 13 1 0 2.442244 -1.890518 0.097254 14 1 0 1.585369 -1.272825 -1.390767 15 6 0 1.542800 -0.011068 0.277405 16 1 0 1.841349 0.113346 1.304912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074485 0.000000 3 H 1.073453 1.824824 0.000000 4 C 2.506153 2.766375 3.486325 0.000000 5 H 3.259361 3.613620 4.150391 1.085862 0.000000 6 H 2.655490 2.481505 3.723341 1.084415 1.752007 7 C 1.315723 2.092042 2.091360 1.507647 2.131788 8 H 2.072441 3.041986 2.415571 2.195533 2.468402 9 C 3.480977 3.723427 4.367986 1.557368 2.166354 10 H 3.751464 4.246298 4.453816 2.172306 2.566886 11 H 4.434257 4.579417 5.372638 2.166354 2.391040 12 C 3.819426 3.884413 4.394666 3.480977 4.434257 13 H 4.394666 4.275018 4.888274 4.367986 5.372638 14 H 3.884413 4.217827 4.275018 3.723427 4.579417 15 C 3.589583 3.552023 4.421879 2.528382 3.441574 16 H 4.021268 3.697442 4.932592 2.930530 3.816591 6 7 8 9 10 6 H 0.000000 7 C 2.141653 0.000000 8 H 3.066978 1.077210 0.000000 9 C 2.172306 2.528382 2.930530 0.000000 10 H 3.055566 2.678138 2.671503 1.084415 0.000000 11 H 2.566886 3.441574 3.816591 1.085862 1.752007 12 C 3.751464 3.589583 4.021268 2.506153 2.655490 13 H 4.453816 4.421879 4.932592 3.486325 3.723341 14 H 4.246298 3.552023 3.697442 2.766375 2.481505 15 C 2.678138 3.135081 3.737871 1.507647 2.141653 16 H 2.671503 3.737871 4.513699 2.195533 3.066978 11 12 13 14 15 11 H 0.000000 12 C 3.259361 0.000000 13 H 4.150391 1.073453 0.000000 14 H 3.613620 1.074485 1.824824 0.000000 15 C 2.131788 1.315723 2.091360 2.092042 0.000000 16 H 2.468402 2.072441 2.415571 3.041986 1.077210 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): 5.1570672 2.5280235 1.9209788 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 220.8112590392 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.690885830 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= 4.27D-02 4.45D-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= 8.51D-04 8.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 5.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-08 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.39D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-15 9.90D-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 -0.000470881 0.000488481 0.000165994 2 1 -0.000138572 0.000120847 -0.000182216 3 1 -0.000050926 0.000014874 0.000019651 4 6 -0.000015596 -0.000084423 -0.000046310 5 1 0.000001648 -0.000011072 -0.000012251 6 1 -0.000008759 0.000000576 -0.000010756 7 6 -0.000106671 -0.000425217 0.000070860 8 1 0.000081664 -0.000104082 0.000179574 9 6 0.000015600 -0.000084423 0.000046309 10 1 0.000008759 0.000000576 0.000010756 11 1 -0.000001647 -0.000011073 0.000012251 12 6 0.000470859 0.000488505 -0.000165989 13 1 0.000050926 0.000014877 -0.000019651 14 1 0.000138567 0.000120852 0.000182218 15 6 0.000106690 -0.000425213 -0.000070864 16 1 -0.000081660 -0.000104085 -0.000179575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488505 RMS 0.000184284 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 = 0.194279935 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 10.68531 # 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 -1.897158 -1.099828 0.378577 2 1 0 -1.630770 -1.250933 1.408593 3 1 0 -2.464782 -1.883434 -0.086212 4 6 0 -0.721412 1.112021 0.292468 5 1 0 -1.194715 2.059877 0.053936 6 1 0 -0.671059 1.032396 1.372848 7 6 0 -1.541783 -0.016705 -0.278421 8 1 0 -1.819229 0.094484 -1.313400 9 6 0 0.721362 1.112057 -0.292456 10 1 0 0.671013 1.032440 -1.372837 11 1 0 1.194621 2.059932 -0.053915 12 6 0 1.897208 -1.099738 -0.378588 13 1 0 2.464867 -1.883324 0.086193 14 1 0 1.630827 -1.250845 -1.408605 15 6 0 1.541784 -0.016638 0.278421 16 1 0 1.819225 0.094553 1.313401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073436 1.824849 0.000000 4 C 2.506406 2.766987 3.486473 0.000000 5 H 3.253084 3.603706 4.145168 1.085975 0.000000 6 H 2.652974 2.477077 3.721339 1.084480 1.751987 7 C 1.315710 2.092188 2.091303 1.507629 2.131458 8 H 2.072496 3.042188 2.415552 2.195313 2.474348 9 C 3.492759 3.742969 4.378015 1.556834 2.165571 10 H 3.769552 4.271808 4.471122 2.172192 2.563639 11 H 4.441872 4.591687 5.379815 2.165571 2.391769 12 C 3.869175 3.957715 4.441466 3.492759 4.441872 13 H 4.441466 4.350046 4.932662 4.378015 5.379815 14 H 3.957715 4.309828 4.350046 3.742968 4.591687 15 C 3.606890 3.586902 4.435138 2.529056 3.442489 16 H 4.013969 3.704303 4.921795 2.921025 3.812162 6 7 8 9 10 6 H 0.000000 7 C 2.141369 0.000000 8 H 3.068208 1.077275 0.000000 9 C 2.172192 2.529056 2.921025 0.000000 10 H 3.056132 2.682334 2.661691 1.084480 0.000000 11 H 2.563639 3.442489 3.812162 1.085975 1.751987 12 C 3.769551 3.606890 4.013969 2.506406 2.652974 13 H 4.471122 4.435138 4.921795 3.486473 3.721339 14 H 4.271808 3.586902 3.704303 2.766987 2.477077 15 C 2.682334 3.133442 3.720572 1.507629 2.141369 16 H 2.661691 3.720572 4.487587 2.195313 3.068208 11 12 13 14 15 11 H 0.000000 12 C 3.253084 0.000000 13 H 4.145168 1.073436 0.000000 14 H 3.603706 1.074583 1.824849 0.000000 15 C 2.131458 1.315710 2.091303 2.092188 0.000000 16 H 2.474348 2.072496 2.415552 3.042188 1.077275 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): 5.1933848 2.4940460 1.9085544 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 220.5836052682 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.690989528 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= 4.28D-02 4.44D-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= 8.41D-04 8.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 5.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-08 4.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 2.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382498 0.000483876 0.000159864 2 1 -0.000132433 0.000126207 -0.000220241 3 1 -0.000042318 0.000010685 0.000023648 4 6 -0.000020516 -0.000060458 -0.000057448 5 1 0.000003998 -0.000014487 -0.000014094 6 1 -0.000011285 0.000003703 -0.000018023 7 6 -0.000101757 -0.000439552 0.000069836 8 1 0.000085027 -0.000109989 0.000215807 9 6 0.000020518 -0.000060458 0.000057447 10 1 0.000011284 0.000003703 0.000018023 11 1 -0.000003998 -0.000014487 0.000014094 12 6 0.000382476 0.000483896 -0.000159859 13 1 0.000042317 0.000010687 -0.000023648 14 1 0.000132428 0.000126211 0.000220243 15 6 0.000101777 -0.000439547 -0.000069841 16 1 -0.000085022 -0.000109990 -0.000215809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483896 RMS 0.000179471 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 = 0.238825518 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 10.99959 # 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 -1.919710 -1.091002 0.388593 2 1 0 -1.676058 -1.226965 1.426404 3 1 0 -2.485726 -1.876850 -0.074334 4 6 0 -0.722397 1.108894 0.289285 5 1 0 -1.195826 2.055199 0.044414 6 1 0 -0.676928 1.034341 1.370309 7 6 0 -1.539989 -0.022963 -0.279367 8 1 0 -1.795560 0.073311 -1.321501 9 6 0 0.722347 1.108930 -0.289274 10 1 0 0.676881 1.034386 -1.370298 11 1 0 1.195733 2.055253 -0.044393 12 6 0 1.919760 -1.090911 -0.388604 13 1 0 2.485811 -1.876738 0.074315 14 1 0 1.676114 -1.226874 -1.426416 15 6 0 1.539990 -0.022896 0.279367 16 1 0 1.795557 0.073379 1.321501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074665 0.000000 3 H 1.073421 1.824864 0.000000 4 C 2.506584 2.767444 3.486577 0.000000 5 H 3.246698 3.593482 4.139922 1.086089 0.000000 6 H 2.650539 2.472835 3.719379 1.084545 1.751971 7 C 1.315701 2.092317 2.091257 1.507621 2.131205 8 H 2.072548 3.042363 2.415550 2.195164 2.480582 9 C 3.504236 3.761954 4.387803 1.556283 2.164754 10 H 3.788570 4.297857 4.489644 2.172038 2.559395 11 H 4.448864 4.602541 5.386601 2.164754 2.393207 12 C 3.917342 4.030220 4.486064 3.504236 4.448864 13 H 4.486064 4.423970 4.973760 4.387803 5.386601 14 H 4.030220 4.401777 4.423970 3.761954 4.602541 15 C 3.622472 3.620558 4.446194 2.529711 3.443598 16 H 4.003662 3.708640 4.907253 2.911675 3.808797 6 7 8 9 10 6 H 0.000000 7 C 2.141074 0.000000 8 H 3.069325 1.077324 0.000000 9 C 2.172038 2.529711 2.911675 0.000000 10 H 3.056751 2.687495 2.653114 1.084545 0.000000 11 H 2.559395 3.443598 3.808797 1.086089 1.751971 12 C 3.788570 3.622472 4.003662 2.506584 2.650539 13 H 4.489644 4.446194 4.907253 3.486577 3.719379 14 H 4.297857 3.620558 3.708639 2.767444 2.472835 15 C 2.687495 3.130248 3.701071 1.507621 2.141074 16 H 2.653114 3.701071 4.458876 2.195164 3.069325 11 12 13 14 15 11 H 0.000000 12 C 3.246698 0.000000 13 H 4.139922 1.073421 0.000000 14 H 3.593482 1.074665 1.824864 0.000000 15 C 2.131205 1.315701 2.091257 2.092317 0.000000 16 H 2.480582 2.072548 2.415550 3.042363 1.077324 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): 5.2300420 2.4623941 1.8969335 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 220.3763404849 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.691084946 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= 4.29D-02 4.43D-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= 8.42D-04 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-05 5.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-08 4.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-10 3.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316976 0.000476235 0.000150769 2 1 -0.000125173 0.000127423 -0.000251215 3 1 -0.000035610 0.000008681 0.000027174 4 6 -0.000023378 -0.000043265 -0.000062261 5 1 0.000006771 -0.000018635 -0.000014157 6 1 -0.000012911 0.000005324 -0.000024965 7 6 -0.000101639 -0.000444172 0.000070881 8 1 0.000084977 -0.000111605 0.000245518 9 6 0.000023380 -0.000043264 0.000062261 10 1 0.000012911 0.000005324 0.000024965 11 1 -0.000006771 -0.000018635 0.000014156 12 6 0.000316954 0.000476251 -0.000150764 13 1 0.000035609 0.000008683 -0.000027174 14 1 0.000125167 0.000127427 0.000251217 15 6 0.000101659 -0.000444167 -0.000070886 16 1 -0.000084972 -0.000111606 -0.000245519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476251 RMS 0.000176471 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 = 0.277443769 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.31392 # 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 -1.941589 -1.081932 0.398679 2 1 0 -1.721135 -1.201432 1.443748 3 1 0 -2.505443 -1.870655 -0.061957 4 6 0 -0.723515 1.106018 0.285715 5 1 0 -1.197185 2.050392 0.033478 6 1 0 -0.683469 1.037450 1.367411 7 6 0 -1.537632 -0.029747 -0.280130 8 1 0 -1.770819 0.050309 -1.328899 9 6 0 0.723465 1.106053 -0.285704 10 1 0 0.683422 1.037495 -1.367400 11 1 0 1.197092 2.050447 -0.033457 12 6 0 1.941638 -1.081840 -0.398690 13 1 0 2.505528 -1.870543 0.061938 14 1 0 1.721190 -1.201339 -1.443760 15 6 0 1.537634 -0.029680 0.280130 16 1 0 1.770817 0.050376 1.328900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074732 0.000000 3 H 1.073407 1.824869 0.000000 4 C 2.506709 2.767781 3.486650 0.000000 5 H 3.240210 3.582980 4.134642 1.086199 0.000000 6 H 2.648224 2.468840 3.717494 1.084607 1.751951 7 C 1.315696 2.092433 2.091220 1.507623 2.131017 8 H 2.072597 3.042515 2.415558 2.195073 2.487058 9 C 3.515419 3.780418 4.397353 1.555722 2.163920 10 H 3.808108 4.324031 4.508923 2.171856 2.554428 11 H 4.455318 4.612255 5.393016 2.163920 2.395213 12 C 3.964245 4.101803 4.529034 3.515419 4.455318 13 H 4.529034 4.496865 5.012503 4.397353 5.393016 14 H 4.101803 4.493029 4.496865 3.780418 4.612255 15 C 3.636795 3.653298 4.455635 2.530343 3.444818 16 H 3.991164 3.711327 4.889913 2.902466 3.806208 6 7 8 9 10 6 H 0.000000 7 C 2.140770 0.000000 8 H 3.070321 1.077359 0.000000 9 C 2.171856 2.530343 2.902466 0.000000 10 H 3.057382 2.693370 2.645622 1.084607 0.000000 11 H 2.554428 3.444818 3.806208 1.086199 1.751951 12 C 3.808108 3.636795 3.991164 2.506709 2.648224 13 H 4.508923 4.455635 4.889913 3.486650 3.717494 14 H 4.324031 3.653298 3.711326 2.767781 2.468840 15 C 2.693370 3.125884 3.679842 1.507623 2.140770 16 H 2.645622 3.679842 4.427989 2.195073 3.070321 11 12 13 14 15 11 H 0.000000 12 C 3.240210 0.000000 13 H 4.134642 1.073407 0.000000 14 H 3.582980 1.074732 1.824869 0.000000 15 C 2.131017 1.315696 2.091220 2.092433 0.000000 16 H 2.487058 2.072597 2.415558 3.042515 1.077359 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): 5.2675736 2.4325707 1.8858807 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 220.1854864865 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.691173730 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= 4.29D-02 4.42D-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= 8.43D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-08 5.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-10 3.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.18D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000266678 0.000467063 0.000139252 2 1 -0.000116545 0.000125415 -0.000275376 3 1 -0.000030489 0.000007917 0.000029859 4 6 -0.000024769 -0.000031268 -0.000063179 5 1 0.000009265 -0.000022444 -0.000013260 6 1 -0.000013764 0.000005983 -0.000030608 7 6 -0.000104434 -0.000442705 0.000073641 8 1 0.000081960 -0.000109974 0.000268792 9 6 0.000024771 -0.000031267 0.000063178 10 1 0.000013763 0.000005983 0.000030608 11 1 -0.000009264 -0.000022445 0.000013260 12 6 0.000266657 0.000467077 -0.000139247 13 1 0.000030488 0.000007919 -0.000029859 14 1 0.000116540 0.000125418 0.000275377 15 6 0.000104454 -0.000442700 -0.000073645 16 1 -0.000081955 -0.000109975 -0.000268793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467077 RMS 0.000173994 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 = 0.310219910 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 11.62829 # 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 -1.962978 -1.072627 0.408681 2 1 0 -1.766012 -1.174638 1.460331 3 1 0 -2.524309 -1.864672 -0.049298 4 6 0 -0.724705 1.103289 0.281910 5 1 0 -1.198689 2.045434 0.021596 6 1 0 -0.690406 1.041375 1.364263 7 6 0 -1.534886 -0.036939 -0.280631 8 1 0 -1.745362 0.025890 -1.335383 9 6 0 0.724655 1.103325 -0.281899 10 1 0 0.690359 1.041420 -1.364252 11 1 0 1.198596 2.045488 -0.021575 12 6 0 1.963027 -1.072534 -0.408692 13 1 0 2.524394 -1.864558 0.049279 14 1 0 1.766065 -1.174543 -1.460343 15 6 0 1.534888 -0.036873 0.280631 16 1 0 1.745361 0.025956 1.335384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074788 0.000000 3 H 1.073393 1.824867 0.000000 4 C 2.506792 2.768022 3.486699 0.000000 5 H 3.233617 3.572209 4.129313 1.086306 0.000000 6 H 2.646050 2.465130 3.715705 1.084665 1.751925 7 C 1.315699 2.092540 2.091191 1.507636 2.130880 8 H 2.072645 3.042649 2.415575 2.195032 2.493752 9 C 3.526336 3.798407 4.406686 1.555161 2.163083 10 H 3.827883 4.350050 4.528639 2.171655 2.548945 11 H 4.461313 4.621056 5.399088 2.163083 2.397674 12 C 4.010189 4.172457 4.570868 3.526336 4.461313 13 H 4.570868 4.568877 5.049665 4.406686 5.399088 14 H 4.172457 4.583219 4.568877 3.798407 4.621056 15 C 3.650240 3.685395 4.463943 2.530955 3.446091 16 H 3.977115 3.713055 4.870514 2.893386 3.804177 6 7 8 9 10 6 H 0.000000 7 C 2.140463 0.000000 8 H 3.071193 1.077381 0.000000 9 C 2.171655 2.530955 2.893386 0.000000 10 H 3.057991 2.699780 2.639105 1.084665 0.000000 11 H 2.548945 3.446091 3.804177 1.086306 1.751925 12 C 3.827883 3.650240 3.977115 2.506792 2.646050 13 H 4.528639 4.463943 4.870514 3.486699 3.715705 14 H 4.350050 3.685395 3.713055 2.768022 2.465130 15 C 2.699780 3.120661 3.657251 1.507636 2.140463 16 H 2.639105 3.657251 4.395242 2.195032 3.071193 11 12 13 14 15 11 H 0.000000 12 C 3.233617 0.000000 13 H 4.129313 1.073393 0.000000 14 H 3.572209 1.074788 1.824867 0.000000 15 C 2.130880 1.315699 2.091191 2.092540 0.000000 16 H 2.493752 2.072645 2.415575 3.042649 1.077381 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): 5.3064610 2.4041591 1.8752001 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 220.0075672177 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.691256725 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= 4.30D-02 4.40D-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= 8.45D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-08 5.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-10 3.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.08D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-15 1.04D-08. 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 -0.000225373 0.000457003 0.000125689 2 1 -0.000106639 0.000121044 -0.000294089 3 1 -0.000026540 0.000007771 0.000031651 4 6 -0.000025101 -0.000022871 -0.000061651 5 1 0.000011256 -0.000025521 -0.000011844 6 1 -0.000013997 0.000006033 -0.000034792 7 6 -0.000109186 -0.000437470 0.000077621 8 1 0.000076628 -0.000105999 0.000286835 9 6 0.000025102 -0.000022871 0.000061651 10 1 0.000013996 0.000006034 0.000034792 11 1 -0.000011255 -0.000025522 0.000011843 12 6 0.000225353 0.000457014 -0.000125684 13 1 0.000026539 0.000007773 -0.000031651 14 1 0.000106634 0.000121046 0.000294091 15 6 0.000109205 -0.000437465 -0.000077626 16 1 -0.000076623 -0.000106000 -0.000286836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457014 RMS 0.000171482 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 = 0.338967304 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 11.94266 # 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 -1.984024 -1.063089 0.418499 2 1 0 -1.810704 -1.146794 1.475959 3 1 0 -2.542608 -1.858767 -0.036500 4 6 0 -0.725924 1.100632 0.277978 5 1 0 -1.200266 2.040305 0.009099 6 1 0 -0.697552 1.045862 1.360941 7 6 0 -1.531878 -0.044456 -0.280816 8 1 0 -1.719448 0.000346 -1.340810 9 6 0 0.725874 1.100668 -0.277967 10 1 0 0.697505 1.045907 -1.360930 11 1 0 1.200173 2.040359 -0.009078 12 6 0 1.984072 -1.062995 -0.418510 13 1 0 2.542693 -1.858652 0.036481 14 1 0 1.810756 -1.146697 -1.475971 15 6 0 1.531880 -0.044390 0.280816 16 1 0 1.719448 0.000410 1.340810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074834 0.000000 3 H 1.073380 1.824862 0.000000 4 C 2.506841 2.768182 3.486729 0.000000 5 H 3.226908 3.561168 4.123920 1.086407 0.000000 6 H 2.644027 2.461723 3.714020 1.084718 1.751889 7 C 1.315709 2.092643 2.091169 1.507661 2.130785 8 H 2.072695 3.042770 2.415599 2.195039 2.500647 9 C 3.537012 3.815963 4.415828 1.554604 2.162253 10 H 3.847705 4.375728 4.548580 2.171443 2.543096 11 H 4.466914 4.629111 5.404845 2.162253 2.400508 12 C 4.055412 4.242212 4.611943 3.537012 4.466914 13 H 4.611943 4.640141 5.085825 4.415828 5.404845 14 H 4.242212 4.672138 4.640141 3.815963 4.629111 15 C 3.663098 3.717060 4.471478 2.531554 3.447376 16 H 3.961994 3.714340 4.849603 2.884432 3.802546 6 7 8 9 10 6 H 0.000000 7 C 2.140154 0.000000 8 H 3.071943 1.077393 0.000000 9 C 2.171443 2.531554 2.884432 0.000000 10 H 3.058557 2.706601 2.633489 1.084718 0.000000 11 H 2.543096 3.447376 3.802546 1.086407 1.751889 12 C 3.847705 3.663098 3.961994 2.506841 2.644027 13 H 4.548580 4.471478 4.849603 3.486729 3.714020 14 H 4.375728 3.717060 3.714340 2.768182 2.461723 15 C 2.706601 3.114811 3.633567 1.507661 2.140154 16 H 2.633489 3.633567 4.360860 2.195039 3.071943 11 12 13 14 15 11 H 0.000000 12 C 3.226908 0.000000 13 H 4.123920 1.073380 0.000000 14 H 3.561168 1.074834 1.824862 0.000000 15 C 2.130785 1.315709 2.091169 2.092643 0.000000 16 H 2.500647 2.072695 2.415599 3.042770 1.077393 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): 5.3470983 2.3768471 1.8647447 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 219.8398728880 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.691334187 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= 4.30D-02 4.39D-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= 8.46D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 6.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-08 5.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-10 2.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 1.97D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000188382 0.000445910 0.000110233 2 1 -0.000095565 0.000114886 -0.000308763 3 1 -0.000023347 0.000007890 0.000032629 4 6 -0.000024640 -0.000016761 -0.000058409 5 1 0.000012761 -0.000027824 -0.000010094 6 1 -0.000013745 0.000005676 -0.000037702 7 6 -0.000115476 -0.000429518 0.000082293 8 1 0.000069518 -0.000100268 0.000300917 9 6 0.000024641 -0.000016760 0.000058408 10 1 0.000013745 0.000005676 0.000037702 11 1 -0.000012760 -0.000027825 0.000010094 12 6 0.000188361 0.000445920 -0.000110228 13 1 0.000023346 0.000007892 -0.000032629 14 1 0.000095560 0.000114887 0.000308764 15 6 0.000115495 -0.000429512 -0.000082298 16 1 -0.000069513 -0.000100268 -0.000300918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445920 RMS 0.000168674 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 = 0.000000452 at pt 46 Maximum DWI gradient std dev = 0.366227000 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 12.25704 # 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 -2.004830 -1.053318 0.428067 2 1 0 -1.855223 -1.118051 1.490507 3 1 0 -2.560552 -1.852841 -0.023657 4 6 0 -0.727144 1.097989 0.273995 5 1 0 -1.201867 2.034989 -0.003779 6 1 0 -0.704774 1.050730 1.357501 7 6 0 -1.528705 -0.052237 -0.280651 8 1 0 -1.693273 -0.026112 -1.345084 9 6 0 0.727094 1.098025 -0.273984 10 1 0 0.704726 1.050776 -1.357490 11 1 0 1.201775 2.035044 0.003800 12 6 0 2.004878 -1.053223 -0.428077 13 1 0 2.560635 -1.852725 0.023638 14 1 0 1.855274 -1.117952 -1.490518 15 6 0 1.528708 -0.052170 0.280650 16 1 0 1.693274 -0.026049 1.345084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074873 0.000000 3 H 1.073367 1.824855 0.000000 4 C 2.506859 2.768267 3.486744 0.000000 5 H 3.220075 3.549849 4.118452 1.086503 0.000000 6 H 2.642161 2.458625 3.712443 1.084767 1.751842 7 C 1.315728 2.092743 2.091155 1.507698 2.130726 8 H 2.072748 3.042883 2.415633 2.195092 2.507732 9 C 3.547472 3.833116 4.424804 1.554055 2.161436 10 H 3.867444 4.400936 4.568604 2.171226 2.536988 11 H 4.472169 4.636544 5.410315 2.161436 2.403654 12 C 4.100090 4.311096 4.652536 3.547472 4.472169 13 H 4.652536 4.710760 5.121405 4.424804 5.410315 14 H 4.311096 4.759653 4.710760 3.833116 4.636544 15 C 3.675584 3.748445 4.478511 2.532149 3.448648 16 H 3.946159 3.715568 4.827593 2.875607 3.801204 6 7 8 9 10 6 H 0.000000 7 C 2.139846 0.000000 8 H 3.072570 1.077397 0.000000 9 C 2.171226 2.532149 2.875607 0.000000 10 H 3.059063 2.713750 2.628734 1.084767 0.000000 11 H 2.536988 3.448648 3.801204 1.086503 1.751842 12 C 3.867444 3.675584 3.946159 2.506859 2.642161 13 H 4.568604 4.478511 4.827593 3.486744 3.712443 14 H 4.400936 3.748445 3.715568 2.768267 2.458625 15 C 2.713750 3.108510 3.608996 1.507698 2.139846 16 H 2.628734 3.608996 4.325009 2.195092 3.072570 11 12 13 14 15 11 H 0.000000 12 C 3.220075 0.000000 13 H 4.118452 1.073367 0.000000 14 H 3.549849 1.074873 1.824855 0.000000 15 C 2.130726 1.315728 2.091155 2.092743 0.000000 16 H 2.507732 2.072748 2.415633 3.042883 1.077397 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): 5.3898048 2.3504064 1.8544069 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 219.6803380876 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.691405909 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= 4.31D-02 4.38D-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= 8.48D-04 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-05 6.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-08 5.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.03D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000152288 0.000433209 0.000092841 2 1 -0.000083359 0.000107239 -0.000320408 3 1 -0.000020565 0.000008078 0.000032870 4 6 -0.000023537 -0.000011971 -0.000053735 5 1 0.000013858 -0.000029411 -0.000008067 6 1 -0.000013097 0.000005015 -0.000039572 7 6 -0.000123180 -0.000419079 0.000087174 8 1 0.000060971 -0.000093088 0.000311935 9 6 0.000023538 -0.000011971 0.000053735 10 1 0.000013097 0.000005015 0.000039572 11 1 -0.000013857 -0.000029412 0.000008067 12 6 0.000152269 0.000433217 -0.000092836 13 1 0.000020564 0.000008079 -0.000032870 14 1 0.000083354 0.000107239 0.000320410 15 6 0.000123199 -0.000419072 -0.000087178 16 1 -0.000060967 -0.000093087 -0.000311935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433217 RMS 0.000165418 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 = 0.394718348 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 12.57142 # 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 -2.025479 -1.043314 0.437336 2 1 0 -1.899567 -1.088526 1.503884 3 1 0 -2.578304 -1.846818 -0.010836 4 6 0 -0.728344 1.095315 0.270017 5 1 0 -1.203458 2.029477 -0.016857 6 1 0 -0.711972 1.055837 1.353986 7 6 0 -1.525446 -0.060233 -0.280109 8 1 0 -1.666999 -0.053317 -1.348140 9 6 0 0.728294 1.095351 -0.270006 10 1 0 0.711924 1.055883 -1.353976 11 1 0 1.203366 2.029531 0.016877 12 6 0 2.025526 -1.043218 -0.437346 13 1 0 2.578388 -1.846702 0.010817 14 1 0 1.899616 -1.088424 -1.503895 15 6 0 1.525449 -0.060167 0.280109 16 1 0 1.667001 -0.053255 1.348139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074907 0.000000 3 H 1.073356 1.824848 0.000000 4 C 2.506849 2.768276 3.486744 0.000000 5 H 3.213107 3.538243 4.112895 1.086594 0.000000 6 H 2.640452 2.455839 3.710977 1.084812 1.751783 7 C 1.315754 2.092841 2.091149 1.507748 2.130696 8 H 2.072806 3.042990 2.415680 2.195190 2.514998 9 C 3.557737 3.849891 4.433636 1.553518 2.160634 10 H 3.887004 4.425577 4.588606 2.171008 2.530703 11 H 4.477120 4.643453 5.415522 2.160634 2.407060 12 C 4.144359 4.379131 4.692861 3.557737 4.477120 13 H 4.692861 4.780812 5.156738 4.433636 5.415522 14 H 4.379131 4.845671 4.780812 3.849891 4.643453 15 C 3.687871 3.779667 4.485261 2.532750 3.449889 16 H 3.929910 3.717048 4.804821 2.866921 3.800068 6 7 8 9 10 6 H 0.000000 7 C 2.139538 0.000000 8 H 3.073074 1.077392 0.000000 9 C 2.171008 2.532750 2.866921 0.000000 10 H 3.059499 2.721163 2.624810 1.084812 0.000000 11 H 2.530703 3.449889 3.800068 1.086594 1.751783 12 C 3.887004 3.687871 3.929910 2.506849 2.640452 13 H 4.588606 4.485261 4.804821 3.486744 3.710977 14 H 4.425577 3.779667 3.717048 2.768276 2.455839 15 C 2.721163 3.101904 3.583708 1.507748 2.139538 16 H 2.624810 3.583708 4.287829 2.195190 3.073074 11 12 13 14 15 11 H 0.000000 12 C 3.213107 0.000000 13 H 4.112895 1.073356 0.000000 14 H 3.538243 1.074907 1.824848 0.000000 15 C 2.130696 1.315754 2.091149 2.092841 0.000000 16 H 2.514998 2.072806 2.415680 3.042990 1.077392 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): 5.4348548 2.3246613 1.8441037 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 219.5272917838 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.691471298 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= 4.31D-02 4.36D-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 8.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-05 6.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-08 5.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-10 2.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.05D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114590 0.000418159 0.000073345 2 1 -0.000069982 0.000098221 -0.000329555 3 1 -0.000017933 0.000008208 0.000032394 4 6 -0.000021860 -0.000007834 -0.000047679 5 1 0.000014612 -0.000030317 -0.000005767 6 1 -0.000012099 0.000004102 -0.000040546 7 6 -0.000132308 -0.000405955 0.000091844 8 1 0.000051170 -0.000084593 0.000320322 9 6 0.000021861 -0.000007834 0.000047679 10 1 0.000012099 0.000004103 0.000040546 11 1 -0.000014611 -0.000030317 0.000005767 12 6 0.000114570 0.000418165 -0.000073341 13 1 0.000017932 0.000008209 -0.000032394 14 1 0.000069978 0.000098221 0.000329556 15 6 0.000132327 -0.000405948 -0.000091848 16 1 -0.000051166 -0.000084592 -0.000320323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418165 RMS 0.000161615 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 = 0.427576642 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 12.88580 # 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 -2.046043 -1.033078 0.446268 2 1 0 -1.943727 -1.058325 1.516025 3 1 0 -2.596017 -1.840628 0.001905 4 6 0 -0.729507 1.092569 0.266096 5 1 0 -1.205008 2.023758 -0.029974 6 1 0 -0.719056 1.061055 1.350439 7 6 0 -1.522177 -0.068404 -0.279173 8 1 0 -1.640784 -0.081116 -1.349929 9 6 0 0.729458 1.092604 -0.266084 10 1 0 0.719008 1.061102 -1.350428 11 1 0 1.204917 2.023813 0.029995 12 6 0 2.046090 -1.032980 -0.446279 13 1 0 2.596100 -1.840511 -0.001924 14 1 0 1.943774 -1.058222 -1.516036 15 6 0 1.522180 -0.068338 0.279172 16 1 0 1.640788 -0.081055 1.349928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074935 0.000000 3 H 1.073344 1.824839 0.000000 4 C 2.506811 2.768212 3.486732 0.000000 5 H 3.205993 3.526337 4.107238 1.086680 0.000000 6 H 2.638903 2.453367 3.709622 1.084852 1.751709 7 C 1.315787 2.092936 2.091152 1.507813 2.130689 8 H 2.072870 3.043091 2.415742 2.195335 2.522434 9 C 3.567825 3.866307 4.442348 1.552995 2.159851 10 H 3.906304 4.449571 4.608496 2.170792 2.524311 11 H 4.481808 4.649926 5.420497 2.159851 2.410671 12 C 4.188340 4.446337 4.733108 3.567825 4.481808 13 H 4.733108 4.850362 5.192118 4.442348 5.420497 14 H 4.446337 4.930117 4.850362 3.866307 4.649926 15 C 3.700116 3.810825 4.491930 2.533371 3.451086 16 H 3.913524 3.719057 4.781608 2.858388 3.799069 6 7 8 9 10 6 H 0.000000 7 C 2.139232 0.000000 8 H 3.073455 1.077380 0.000000 9 C 2.170792 2.533371 2.858388 0.000000 10 H 3.059855 2.728788 2.621694 1.084852 0.000000 11 H 2.524311 3.451086 3.799069 1.086680 1.751709 12 C 3.906304 3.700116 3.913524 2.506811 2.638903 13 H 4.608496 4.491930 4.781608 3.486732 3.709622 14 H 4.449571 3.810825 3.719057 2.768212 2.453367 15 C 2.728788 3.095134 3.557875 1.507813 2.139232 16 H 2.621694 3.557875 4.249463 2.195335 3.073455 11 12 13 14 15 11 H 0.000000 12 C 3.205993 0.000000 13 H 4.107238 1.073344 0.000000 14 H 3.526337 1.074935 1.824839 0.000000 15 C 2.130689 1.315787 2.091152 2.092936 0.000000 16 H 2.522434 2.072870 2.415742 3.043091 1.077380 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): 5.4825103 2.2994590 1.8337626 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 219.3792040634 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.691529438 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= 4.32D-02 4.34D-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= 8.50D-04 8.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-08 5.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-10 2.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.04D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-15 1.11D-08. 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 -0.000073398 0.000400002 0.000051542 2 1 -0.000055375 0.000087864 -0.000336275 3 1 -0.000015259 0.000008175 0.000031155 4 6 -0.000019639 -0.000003883 -0.000040210 5 1 0.000015039 -0.000030507 -0.000003199 6 1 -0.000010769 0.000002974 -0.000040660 7 6 -0.000142880 -0.000389791 0.000095943 8 1 0.000040211 -0.000074841 0.000326072 9 6 0.000019639 -0.000003882 0.000040210 10 1 0.000010769 0.000002974 0.000040660 11 1 -0.000015038 -0.000030508 0.000003199 12 6 0.000073379 0.000400006 -0.000051538 13 1 0.000015259 0.000008176 -0.000031155 14 1 0.000055372 0.000087863 0.000336277 15 6 0.000142898 -0.000389784 -0.000095947 16 1 -0.000040207 -0.000074839 -0.000326072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400006 RMS 0.000157221 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 = 0.468878183 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 13.20018 # 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 -2.066597 -1.022607 0.454828 2 1 0 -1.987687 -1.027562 1.526875 3 1 0 -2.613847 -1.834194 0.014503 4 6 0 -0.730617 1.089705 0.262284 5 1 0 -1.206493 2.017828 -0.042961 6 1 0 -0.725934 1.066250 1.346908 7 6 0 -1.518978 -0.076703 -0.277826 8 1 0 -1.614804 -0.109348 -1.350419 9 6 0 0.730568 1.089741 -0.262273 10 1 0 0.725886 1.066297 -1.346897 11 1 0 1.206401 2.017882 0.042981 12 6 0 2.066643 -1.022508 -0.454839 13 1 0 2.613931 -1.834076 -0.014522 14 1 0 1.987734 -1.027456 -1.526886 15 6 0 1.518982 -0.076637 0.277825 16 1 0 1.614809 -0.109288 1.350418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074959 0.000000 3 H 1.073334 1.824830 0.000000 4 C 2.506746 2.768074 3.486709 0.000000 5 H 3.198721 3.514122 4.101467 1.086759 0.000000 6 H 2.637519 2.451216 3.708382 1.084887 1.751620 7 C 1.315828 2.093028 2.091165 1.507892 2.130697 8 H 2.072939 3.043186 2.415822 2.195524 2.530028 9 C 3.577761 3.882387 4.450968 1.552489 2.159085 10 H 3.925263 4.472839 4.628183 2.170579 2.517885 11 H 4.486280 4.656058 5.425275 2.159085 2.414424 12 C 4.232158 4.512738 4.773479 3.577761 4.486280 13 H 4.773479 4.919477 5.227858 4.450968 5.425275 14 H 4.512738 5.012926 4.919477 3.882387 4.656058 15 C 3.712487 3.842019 4.498736 2.534026 3.452231 16 H 3.897304 3.721874 4.758309 2.850025 3.798141 6 7 8 9 10 6 H 0.000000 7 C 2.138930 0.000000 8 H 3.073710 1.077360 0.000000 9 C 2.170579 2.534026 2.850025 0.000000 10 H 3.060125 2.736563 2.619347 1.084887 0.000000 11 H 2.517885 3.452231 3.798141 1.086759 1.751620 12 C 3.925263 3.712487 3.897304 2.506746 2.637519 13 H 4.628183 4.498736 4.758309 3.486709 3.708382 14 H 4.472839 3.842019 3.721873 2.768074 2.451216 15 C 2.736563 3.088357 3.531694 1.507892 2.138930 16 H 2.619347 3.531694 4.210098 2.195524 3.073710 11 12 13 14 15 11 H 0.000000 12 C 3.198721 0.000000 13 H 4.101467 1.073334 0.000000 14 H 3.514122 1.074959 1.824830 0.000000 15 C 2.130697 1.315828 2.091165 2.093028 0.000000 16 H 2.530028 2.072939 2.415822 3.043186 1.077360 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): 5.5330535 2.2746442 1.8233102 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 219.2344576398 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_F.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) = -231.691579149 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= 4.32D-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= 8.51D-04 8.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-05 6.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-08 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-10 2.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.02D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-15 1.12D-08. 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 -0.000027225 0.000378031 0.000027271 2 1 -0.000039501 0.000076192 -0.000340205 3 1 -0.000012394 0.000007863 0.000029054 4 6 -0.000016899 0.000000241 -0.000031339 5 1 0.000015106 -0.000029872 -0.000000409 6 1 -0.000009119 0.000001681 -0.000039837 7 6 -0.000154797 -0.000370240 0.000099166 8 1 0.000028182 -0.000063901 0.000328759 9 6 0.000016899 0.000000242 0.000031339 10 1 0.000009118 0.000001681 0.000039837 11 1 -0.000015105 -0.000029873 0.000000409 12 6 0.000027207 0.000378033 -0.000027267 13 1 0.000012393 0.000007864 -0.000029054 14 1 0.000039497 0.000076190 0.000340206 15 6 0.000154814 -0.000370232 -0.000099170 16 1 -0.000028179 -0.000063899 -0.000328759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378033 RMS 0.000152268 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 = 0.524894810 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 13.51456 # 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 -0.00122 0.31443 3 -0.00464 0.62874 4 -0.00964 0.94306 5 -0.01550 1.25735 6 -0.02165 1.57162 7 -0.02766 1.88587 8 -0.03324 2.20006 9 -0.03821 2.51416 10 -0.04254 2.82814 11 -0.04629 3.14211 12 -0.04954 3.45621 13 -0.05239 3.77044 14 -0.05491 4.08475 15 -0.05712 4.39910 16 -0.05907 4.71346 17 -0.06079 5.02783 18 -0.06230 5.34220 19 -0.06364 5.65657 20 -0.06481 5.97094 21 -0.06584 6.28531 22 -0.06674 6.59969 23 -0.06754 6.91408 24 -0.06823 7.22847 25 -0.06884 7.54288 26 -0.06936 7.85728 27 -0.06981 8.17167 28 -0.07019 8.48604 29 -0.07050 8.80037 30 -0.07077 9.11465 31 -0.07099 9.42884 32 -0.07117 9.74296 33 -0.07132 10.05703 34 -0.07145 10.37113 35 -0.07156 10.68531 36 -0.07167 10.99959 37 -0.07176 11.31392 38 -0.07185 11.62829 39 -0.07194 11.94266 40 -0.07201 12.25704 41 -0.07208 12.57142 42 -0.07215 12.88580 43 -0.07221 13.20018 44 -0.07226 13.51456 -------------------------------------------------------------------------- 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 -2.066597 -1.022607 0.454828 2 1 0 -1.987687 -1.027562 1.526875 3 1 0 -2.613847 -1.834194 0.014503 4 6 0 -0.730617 1.089705 0.262284 5 1 0 -1.206493 2.017828 -0.042961 6 1 0 -0.725934 1.066250 1.346908 7 6 0 -1.518978 -0.076703 -0.277826 8 1 0 -1.614804 -0.109348 -1.350419 9 6 0 0.730568 1.089741 -0.262273 10 1 0 0.725886 1.066297 -1.346897 11 1 0 1.206401 2.017882 0.042981 12 6 0 2.066643 -1.022508 -0.454839 13 1 0 2.613931 -1.834076 -0.014522 14 1 0 1.987734 -1.027456 -1.526886 15 6 0 1.518982 -0.076637 0.277825 16 1 0 1.614809 -0.109288 1.350418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074959 0.000000 3 H 1.073334 1.824830 0.000000 4 C 2.506746 2.768074 3.486709 0.000000 5 H 3.198721 3.514122 4.101467 1.086759 0.000000 6 H 2.637519 2.451216 3.708382 1.084887 1.751620 7 C 1.315828 2.093028 2.091165 1.507892 2.130697 8 H 2.072939 3.043186 2.415822 2.195524 2.530028 9 C 3.577761 3.882387 4.450968 1.552489 2.159085 10 H 3.925263 4.472839 4.628183 2.170579 2.517885 11 H 4.486280 4.656058 5.425275 2.159085 2.414424 12 C 4.232158 4.512738 4.773479 3.577761 4.486280 13 H 4.773479 4.919477 5.227858 4.450968 5.425275 14 H 4.512738 5.012926 4.919477 3.882387 4.656058 15 C 3.712487 3.842019 4.498736 2.534026 3.452231 16 H 3.897304 3.721874 4.758309 2.850025 3.798141 6 7 8 9 10 6 H 0.000000 7 C 2.138930 0.000000 8 H 3.073710 1.077360 0.000000 9 C 2.170579 2.534026 2.850025 0.000000 10 H 3.060125 2.736563 2.619347 1.084887 0.000000 11 H 2.517885 3.452231 3.798141 1.086759 1.751620 12 C 3.925263 3.712487 3.897304 2.506746 2.637519 13 H 4.628183 4.498736 4.758309 3.486709 3.708382 14 H 4.472839 3.842019 3.721873 2.768074 2.451216 15 C 2.736563 3.088357 3.531694 1.507892 2.138930 16 H 2.619347 3.531694 4.210098 2.195524 3.073710 11 12 13 14 15 11 H 0.000000 12 C 3.198721 0.000000 13 H 4.101467 1.073334 0.000000 14 H 3.514122 1.074959 1.824830 0.000000 15 C 2.130697 1.315828 2.091165 2.093028 0.000000 16 H 2.530028 2.072939 2.415822 3.043186 1.077360 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): 5.5330535 2.2746442 1.8233102 ********************************************************************** 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 5.185865 0.399826 0.396278 -0.078619 0.000914 0.001887 2 H 0.399826 0.471517 -0.021811 -0.002003 0.000067 0.002350 3 H 0.396278 -0.021811 0.467698 0.002621 -0.000063 0.000054 4 C -0.078619 -0.002003 0.002621 5.459645 0.387636 0.391173 5 H 0.000914 0.000067 -0.000063 0.387636 0.504487 -0.023299 6 H 0.001887 0.002350 0.000054 0.391173 -0.023299 0.500307 7 C 0.548313 -0.054759 -0.051179 0.268841 -0.048456 -0.049951 8 H -0.040425 0.002328 -0.002170 -0.041344 -0.000441 0.002264 9 C 0.000743 -0.000006 -0.000071 0.246648 -0.044729 -0.041275 10 H 0.000117 0.000006 0.000000 -0.041275 -0.000989 0.002894 11 H -0.000048 0.000000 0.000001 -0.044729 -0.001539 -0.000989 12 C -0.000012 0.000002 0.000009 0.000743 -0.000048 0.000117 13 H 0.000009 0.000000 0.000000 -0.000071 0.000001 0.000000 14 H 0.000002 0.000000 0.000000 -0.000006 0.000000 0.000006 15 C 0.000818 0.000060 0.000007 -0.091706 0.003914 -0.001501 16 H 0.000025 0.000032 0.000000 -0.000211 -0.000032 0.001932 7 8 9 10 11 12 1 C 0.548313 -0.040425 0.000743 0.000117 -0.000048 -0.000012 2 H -0.054759 0.002328 -0.000006 0.000006 0.000000 0.000002 3 H -0.051179 -0.002170 -0.000071 0.000000 0.000001 0.000009 4 C 0.268841 -0.041344 0.246648 -0.041275 -0.044729 0.000743 5 H -0.048456 -0.000441 -0.044729 -0.000989 -0.001539 -0.000048 6 H -0.049951 0.002264 -0.041275 0.002894 -0.000989 0.000117 7 C 5.267892 0.398271 -0.091706 -0.001501 0.003914 0.000818 8 H 0.398271 0.462421 -0.000211 0.001932 -0.000032 0.000025 9 C -0.091706 -0.000211 5.459645 0.391173 0.387636 -0.078619 10 H -0.001501 0.001932 0.391173 0.500307 -0.023299 0.001887 11 H 0.003914 -0.000032 0.387636 -0.023299 0.504487 0.000914 12 C 0.000818 0.000025 -0.078619 0.001887 0.000914 5.185865 13 H 0.000007 0.000000 0.002621 0.000054 -0.000063 0.396278 14 H 0.000060 0.000032 -0.002003 0.002350 0.000067 0.399826 15 C 0.001076 0.000144 0.268841 -0.049951 -0.048456 0.548313 16 H 0.000144 0.000013 -0.041344 0.002264 -0.000441 -0.040425 13 14 15 16 1 C 0.000009 0.000002 0.000818 0.000025 2 H 0.000000 0.000000 0.000060 0.000032 3 H 0.000000 0.000000 0.000007 0.000000 4 C -0.000071 -0.000006 -0.091706 -0.000211 5 H 0.000001 0.000000 0.003914 -0.000032 6 H 0.000000 0.000006 -0.001501 0.001932 7 C 0.000007 0.000060 0.001076 0.000144 8 H 0.000000 0.000032 0.000144 0.000013 9 C 0.002621 -0.002003 0.268841 -0.041344 10 H 0.000054 0.002350 -0.049951 0.002264 11 H -0.000063 0.000067 -0.048456 -0.000441 12 C 0.396278 0.399826 0.548313 -0.040425 13 H 0.467698 -0.021811 -0.051179 -0.002170 14 H -0.021811 0.471517 -0.054759 0.002328 15 C -0.051179 -0.054759 5.267892 0.398271 16 H -0.002170 0.002328 0.398271 0.462421 Mulliken charges: 1 1 C -0.415694 2 H 0.202392 3 H 0.208625 4 C -0.457341 5 H 0.222578 6 H 0.214033 7 C -0.191786 8 H 0.217193 9 C -0.457341 10 H 0.214033 11 H 0.222578 12 C -0.415694 13 H 0.208625 14 H 0.202392 15 C -0.191786 16 H 0.217193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004677 4 C -0.020731 7 C 0.025408 9 C -0.020731 12 C -0.004677 15 C 0.025408 APT charges: 1 1 C -0.903168 2 H 0.394946 3 H 0.595984 4 C -0.914513 5 H 0.501428 6 H 0.382136 7 C -0.480132 8 H 0.423319 9 C -0.914513 10 H 0.382136 11 H 0.501428 12 C -0.903168 13 H 0.595984 14 H 0.394946 15 C -0.480132 16 H 0.423319 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087763 4 C -0.030949 7 C -0.056814 9 C -0.030949 12 C 0.087763 15 C -0.056814 Electronic spatial extent (au): = 723.7232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9476 YY= -38.1946 ZZ= -36.3207 XY= -0.0001 XZ= 0.5874 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1266 YY= 0.6264 ZZ= 2.5003 XY= -0.0001 XZ= 0.5874 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.6050 ZZZ= 0.0000 XYY= -0.0004 XXY= -7.6830 XXZ= -0.0001 XZZ= 0.0000 YZZ= -1.1669 YYZ= 0.0001 XYZ= 0.9342 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2364 YYYY= -258.7776 ZZZZ= -99.8197 XXXY= -0.0066 XXXZ= 38.0026 YYYX= -0.0033 YYYZ= 0.0004 ZZZX= 28.6758 ZZZY= 0.0002 XXYY= -131.7722 XXZZ= -117.7609 YYZZ= -63.0223 XXYZ= 0.0003 YYXZ= 11.5326 ZZXY= -0.0013 N-N= 2.192344576398D+02 E-N=-9.767301721067D+02 KE= 2.312753251231D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.615 0.000 52.550 -4.479 0.000 52.014 This type of calculation cannot be archived. BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 3 minutes 15.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 09 15:22:46 2014.