Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4532. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4 \Part 2 using 70 calc steps\irccalc70step.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # irc=(forward,maxpoints=70,calcfc) hf/3-21g geom=connectivity -------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=70,44=3,57=2/1,23; 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=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=70,44=3/23(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=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=70,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97685 -1.20644 0.25646 H 0.82267 -1.27885 1.31712 H 1.30045 -2.12583 -0.19938 C 1.41253 -0.00021 -0.27761 H 1.80445 -0.00001 -1.27953 C 0.97721 1.20588 0.25708 H 1.30136 2.12555 -0.19777 H 0.82251 1.27741 1.31771 C -0.97666 1.20639 -0.2571 H -0.82206 1.27783 -1.31776 H -1.30001 2.12636 0.19774 C -1.41244 0.00048 0.27765 H -1.80431 0.00084 1.2796 C -0.97752 -1.206 -0.25647 H -1.3014 -2.1253 0.19935 H -0.82354 -1.27857 -1.31713 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 = 70 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 = All updating 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 0.976852 -1.206445 0.256455 2 1 0 0.822671 -1.278848 1.317120 3 1 0 1.300451 -2.125828 -0.199384 4 6 0 1.412534 -0.000209 -0.277610 5 1 0 1.804452 -0.000010 -1.279532 6 6 0 0.977211 1.205877 0.257079 7 1 0 1.301358 2.125547 -0.197772 8 1 0 0.822511 1.277406 1.317708 9 6 0 -0.976663 1.206394 -0.257100 10 1 0 -0.822062 1.277828 -1.317758 11 1 0 -1.300008 2.126356 0.197743 12 6 0 -1.412439 0.000482 0.277653 13 1 0 -1.804311 0.000845 1.279597 14 6 0 -0.977515 -1.206004 -0.256467 15 1 0 -1.301399 -2.125299 0.199353 16 1 0 -0.823542 -1.278572 -1.317134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074255 0.000000 3 H 1.075998 1.801508 0.000000 4 C 1.389262 2.127444 2.130009 0.000000 5 H 2.121241 3.056456 2.437179 1.075848 0.000000 6 C 2.412322 2.705814 3.378328 1.389259 2.121241 7 H 3.378431 3.756853 4.251376 2.130158 2.437479 8 H 2.705475 2.556254 3.756594 2.127314 3.056413 9 C 3.146705 3.448507 4.036371 2.676673 3.199279 10 H 3.447587 4.022975 4.164217 2.776456 2.921115 11 H 4.036719 4.165836 5.000117 3.479386 4.042456 12 C 2.676907 2.777210 3.479732 2.879026 3.573963 13 H 3.199880 2.922338 4.043473 3.573932 4.424061 14 C 2.020554 2.392102 2.457329 2.677074 3.200067 15 H 2.457231 2.545104 2.632227 3.479790 4.043547 16 H 2.392238 3.106334 2.545301 2.777564 2.922754 6 7 8 9 10 6 C 0.000000 7 H 1.075990 0.000000 8 H 1.074236 1.801477 0.000000 9 C 2.020398 2.457182 2.392090 0.000000 10 H 2.392211 2.545959 3.106494 1.074243 0.000000 11 H 2.456935 2.631262 2.545609 1.075995 1.801437 12 C 2.676533 3.479457 2.776193 1.389275 2.127320 13 H 3.199143 4.042544 2.920831 2.121270 3.056428 14 C 3.146721 4.036822 3.447527 2.412398 2.705536 15 H 4.036352 5.000175 4.164147 3.378459 3.756683 16 H 3.448673 4.166077 4.023047 2.705952 2.556401 11 12 13 14 15 11 H 0.000000 12 C 2.130344 0.000000 13 H 2.437730 1.075851 0.000000 14 C 3.378599 1.389263 2.121218 0.000000 15 H 4.251656 2.130120 2.437280 1.076001 0.000000 16 H 3.757048 2.127469 3.056440 1.074239 1.801396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906341 4.0337079 2.4716189 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 231.7588385384 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) = -231.619322407 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 1.45D-02. 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 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50793 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20676 0.28002 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88001 0.88841 0.89372 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98265 1.06954 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09163 1.12135 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40631 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48850 1.61267 1.62741 1.67682 Alpha virt. eigenvalues -- 1.77721 1.95839 2.00058 2.28243 2.30804 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373085 0.397087 0.387645 0.438489 -0.042375 -0.112854 2 H 0.397087 0.474369 -0.024079 -0.049703 0.002273 0.000553 3 H 0.387645 -0.024079 0.471810 -0.044511 -0.002381 0.003388 4 C 0.438489 -0.049703 -0.044511 5.303711 0.407699 0.438409 5 H -0.042375 0.002273 -0.002381 0.407699 0.468722 -0.042381 6 C -0.112854 0.000553 0.003388 0.438409 -0.042381 5.373219 7 H 0.003385 -0.000042 -0.000062 -0.044478 -0.002377 0.387642 8 H 0.000556 0.001853 -0.000042 -0.049723 0.002274 0.397085 9 C -0.018450 0.000460 0.000187 -0.055824 0.000214 0.093344 10 H 0.000461 -0.000005 -0.000011 -0.006391 0.000399 -0.021004 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010559 12 C -0.055788 -0.006386 0.001084 -0.052660 0.000010 -0.055842 13 H 0.000219 0.000397 -0.000016 0.000010 0.000004 0.000214 14 C 0.093278 -0.021010 -0.010537 -0.055761 0.000220 -0.018448 15 H -0.010542 -0.000564 -0.000291 0.001083 -0.000016 0.000187 16 H -0.020996 0.000958 -0.000564 -0.006379 0.000396 0.000460 7 8 9 10 11 12 1 C 0.003385 0.000556 -0.018450 0.000461 0.000187 -0.055788 2 H -0.000042 0.001853 0.000460 -0.000005 -0.000011 -0.006386 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001084 4 C -0.044478 -0.049723 -0.055824 -0.006391 0.001084 -0.052660 5 H -0.002377 0.002274 0.000214 0.000399 -0.000016 0.000010 6 C 0.387642 0.397085 0.093344 -0.021004 -0.010559 -0.055842 7 H 0.471748 -0.024074 -0.010550 -0.000562 -0.000292 0.001084 8 H -0.024074 0.474391 -0.021018 0.000960 -0.000563 -0.006397 9 C -0.010550 -0.021018 5.373164 0.397081 0.387636 0.438427 10 H -0.000562 0.000960 0.397081 0.474385 -0.024078 -0.049728 11 H -0.000292 -0.000563 0.387636 -0.024078 0.471724 -0.044454 12 C 0.001084 -0.006397 0.438427 -0.049728 -0.044454 5.303724 13 H -0.000016 0.000399 -0.042373 0.002274 -0.002375 0.407689 14 C 0.000187 0.000462 -0.112832 0.000557 0.003383 0.438504 15 H 0.000000 -0.000011 0.003386 -0.000042 -0.000062 -0.044497 16 H -0.000011 -0.000005 0.000554 0.001853 -0.000042 -0.049699 13 14 15 16 1 C 0.000219 0.093278 -0.010542 -0.020996 2 H 0.000397 -0.021010 -0.000564 0.000958 3 H -0.000016 -0.010537 -0.000291 -0.000564 4 C 0.000010 -0.055761 0.001083 -0.006379 5 H 0.000004 0.000220 -0.000016 0.000396 6 C 0.000214 -0.018448 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000399 0.000462 -0.000011 -0.000005 9 C -0.042373 -0.112832 0.003386 0.000554 10 H 0.002274 0.000557 -0.000042 0.001853 11 H -0.002375 0.003383 -0.000062 -0.000042 12 C 0.407689 0.438504 -0.044497 -0.049699 13 H 0.468710 -0.042375 -0.002380 0.002273 14 C -0.042375 5.373030 0.387641 0.397081 15 H -0.002380 0.387641 0.471805 -0.024091 16 H 0.002273 0.397081 -0.024091 0.474363 Mulliken charges: 1 1 C -0.433388 2 H 0.223848 3 H 0.218383 4 C -0.225054 5 H 0.207336 6 C -0.433412 7 H 0.218418 8 H 0.223852 9 C -0.433408 10 H 0.223851 11 H 0.218439 12 C -0.225072 13 H 0.207346 14 C -0.433379 15 H 0.218394 16 H 0.223846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 4 C -0.017718 6 C 0.008858 9 C 0.008882 12 C -0.017726 14 C 0.008861 APT charges: 1 1 C -0.980385 2 H 0.401586 3 H 0.531831 4 C -0.373677 5 H 0.467481 6 C -0.980193 7 H 0.531967 8 H 0.401378 9 C -0.980145 10 H 0.401410 11 H 0.531966 12 C -0.373844 13 H 0.467502 14 C -0.980391 15 H 0.531848 16 H 0.401665 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046968 4 C 0.093805 6 C -0.046848 9 C -0.046769 12 C 0.093659 14 C -0.046878 Electronic spatial extent (au): = 569.8918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6415 ZZ= -36.8766 XY= 0.0025 XZ= -2.0266 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3229 ZZ= 2.0878 XY= 0.0025 XZ= -2.0266 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 0.0073 ZZZ= -0.0001 XYY= -0.0006 XXY= 0.0015 XXZ= -0.0016 XZZ= -0.0008 YZZ= -0.0037 YYZ= -0.0006 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6439 YYYY= -308.2284 ZZZZ= -86.4949 XXXY= 0.0176 XXXZ= -13.2424 YYYX= 0.0054 YYYZ= 0.0046 ZZZX= -2.6572 ZZZY= 0.0010 XXYY= -111.4847 XXZZ= -73.4644 YYZZ= -68.8237 XXYZ= 0.0013 YYXZ= -4.0257 ZZXY= 0.0009 N-N= 2.317588385384D+02 E-N=-1.001858424543D+03 KE= 2.312266660146D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.867 0.002 69.193 -7.399 0.002 45.874 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017874 -0.000020201 -0.000002381 2 1 0.000015134 0.000017911 -0.000012953 3 1 -0.000013342 -0.000011748 0.000014462 4 6 -0.000026968 -0.000015017 0.000020673 5 1 0.000004798 0.000000796 0.000001754 6 6 -0.000008662 0.000019333 0.000000133 7 1 -0.000006443 0.000003878 -0.000004214 8 1 0.000021592 -0.000001027 0.000003808 9 6 0.000048315 0.000002588 -0.000012552 10 1 -0.000014717 -0.000005847 -0.000000624 11 1 -0.000020773 -0.000020542 0.000013418 12 6 -0.000026064 0.000000819 -0.000019828 13 1 0.000005542 0.000005024 0.000000800 14 6 0.000004601 -0.000014010 -0.000002801 15 1 0.000000269 0.000005480 0.000002538 16 1 -0.000001157 0.000032563 -0.000002234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048315 RMS 0.000014881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954076 -1.209931 0.253239 2 1 0 0.833224 -1.281253 1.319929 3 1 0 1.300530 -2.124721 -0.197215 4 6 0 1.412537 0.006726 -0.277606 5 1 0 1.804467 0.002862 -1.279525 6 6 0 0.999986 1.202379 0.260305 7 1 0 1.301260 2.126656 -0.199953 8 1 0 0.811990 1.275014 1.314896 9 6 0 -0.999437 1.202907 -0.260326 10 1 0 -0.811543 1.275427 -1.314952 11 1 0 -1.299896 2.127462 0.199920 12 6 0 -1.412436 0.007419 0.277648 13 1 0 -1.804318 0.003718 1.279589 14 6 0 -0.954738 -1.209500 -0.253254 15 1 0 -1.301476 -2.124193 0.197187 16 1 0 -0.834096 -1.280974 -1.319941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075881 0.000000 3 H 1.076931 1.797648 0.000000 4 C 1.404364 2.132279 2.135901 0.000000 5 H 2.131524 3.057683 2.439663 1.075855 0.000000 6 C 2.412757 2.705373 3.371831 1.374458 2.111186 7 H 3.385074 3.760710 4.251378 2.124268 2.434994 8 H 2.705967 2.556361 3.752779 2.122564 3.055226 9 C 3.146704 3.467983 4.045607 2.692353 3.215704 10 H 3.428358 4.022993 4.155863 2.762648 2.909327 11 H 4.027583 4.174202 5.000099 3.476039 4.042246 12 C 2.661375 2.791060 3.483059 2.879025 3.573971 13 H 3.183564 2.934180 4.043673 3.573937 4.424070 14 C 1.974869 2.382617 2.434544 2.661540 3.183750 15 H 2.434447 2.555003 2.631727 3.483118 4.043751 16 H 2.382751 3.122318 2.555201 2.791414 2.934600 6 7 8 9 10 6 C 0.000000 7 H 1.075588 0.000000 8 H 1.073677 1.805393 0.000000 9 C 2.066095 2.479952 2.401623 0.000000 10 H 2.401751 2.536089 3.090625 1.073684 0.000000 11 H 2.479694 2.631712 2.535725 1.075595 1.805350 12 C 2.692213 3.476120 2.762382 1.374473 2.122567 13 H 3.215564 4.042341 2.909039 2.111215 3.055240 14 C 3.146721 4.027693 3.428300 2.412832 2.706025 15 H 4.045589 5.000167 4.155794 3.371964 3.752867 16 H 3.468151 4.174453 4.023064 2.705510 2.556505 11 12 13 14 15 11 H 0.000000 12 C 2.124450 0.000000 13 H 2.435244 1.075859 0.000000 14 C 3.385236 1.404363 2.131500 0.000000 15 H 4.251656 2.136014 2.439765 1.076934 0.000000 16 H 3.760902 2.132305 3.057666 1.075865 1.797537 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5905344 4.0328795 2.4712925 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 231.7575842990 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000003 0.000000 -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) = -231.620544622 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012667054 -0.002356379 -0.001543957 2 1 0.000415407 -0.000049249 -0.000265643 3 1 -0.000018379 0.000181439 0.000180307 4 6 0.000033758 0.003541711 -0.000329211 5 1 0.000055293 0.000134111 0.000016973 6 6 0.012543630 -0.001211248 0.002197036 7 1 0.000052206 -0.000086259 -0.000015343 8 1 -0.000470340 -0.000160365 -0.000493584 9 6 -0.012504392 -0.001222117 -0.002208436 10 1 0.000476998 -0.000165628 0.000496427 11 1 -0.000079005 -0.000110888 0.000024408 12 6 -0.000085312 0.003558583 0.000329970 13 1 -0.000044713 0.000138475 -0.000014336 14 6 0.012688172 -0.002356311 0.001537855 15 1 0.000005277 0.000198612 -0.000163129 16 1 -0.000401547 -0.000034488 0.000250664 ------------------------------------------------------------------- Cartesian Forces: Max 0.012688172 RMS 0.003793538 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 = 0.000006208 at pt 1 Maximum DWI gradient std dev = 0.061463946 at pt 1 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.31434 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931173 -1.213737 0.249915 2 1 0 0.841873 -1.283175 1.321444 3 1 0 1.300849 -2.123645 -0.194509 4 6 0 1.412490 0.013360 -0.277941 5 1 0 1.805796 0.005578 -1.279284 6 6 0 1.022775 1.199519 0.263605 7 1 0 1.303021 2.127647 -0.201372 8 1 0 0.801067 1.272443 1.311207 9 6 0 -1.022192 1.200026 -0.263621 10 1 0 -0.800525 1.272827 -1.311246 11 1 0 -1.301912 2.128289 0.201377 12 6 0 -1.412437 0.014065 0.277964 13 1 0 -1.805612 0.006483 1.279361 14 6 0 -0.931811 -1.213287 -0.249928 15 1 0 -1.301908 -2.123002 0.194552 16 1 0 -0.842620 -1.282789 -1.321457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077484 0.000000 3 H 1.078009 1.793087 0.000000 4 C 1.419882 2.136502 2.141545 0.000000 5 H 2.142462 3.058401 2.442396 1.075843 0.000000 6 C 2.415033 2.704722 3.366097 1.360926 2.102170 7 H 3.392164 3.763686 4.251298 2.118502 2.432663 8 H 2.706355 2.555964 3.748382 2.117667 3.053697 9 C 3.147317 3.486181 4.055624 2.708515 3.233541 10 H 3.408666 4.020159 4.147155 2.747983 2.898249 11 H 4.019722 4.181920 5.001003 3.474283 4.044268 12 C 2.645902 2.802427 3.486396 2.879105 3.575209 13 H 3.168390 2.945194 4.044730 3.575111 4.425939 14 C 1.928874 2.370664 2.411762 2.645978 3.168548 15 H 2.411738 2.563394 2.631675 3.486438 4.044857 16 H 2.370721 3.134078 2.563496 2.802579 2.945467 6 7 8 9 10 6 C 0.000000 7 H 1.075250 0.000000 8 H 1.073286 1.808653 0.000000 9 C 2.111838 2.504191 2.410312 0.000000 10 H 2.410384 2.527339 3.072842 1.073291 0.000000 11 H 2.504128 2.635883 2.527196 1.075239 1.808655 12 C 2.708462 3.474292 2.747855 1.360922 2.117666 13 H 3.233399 4.044194 2.898007 2.102162 3.053698 14 C 3.147341 4.019785 3.408645 2.415044 2.706362 15 H 4.055621 5.001042 4.147103 3.366107 3.748395 16 H 3.486254 4.182037 4.020178 2.704742 2.555983 11 12 13 14 15 11 H 0.000000 12 C 2.118496 0.000000 13 H 2.432658 1.075844 0.000000 14 C 3.392165 1.419883 2.142451 0.000000 15 H 4.251297 2.141549 2.442383 1.078014 0.000000 16 H 3.763698 2.136509 3.058403 1.077478 1.793094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5886410 4.0305243 2.4696739 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 231.7428093729 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000002 0.000013 0.000003 Rot= 1.000000 0.000000 0.000036 -0.000001 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=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) = -231.623957508 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022909841 -0.004016046 -0.003086295 2 1 0.000504721 -0.000102270 -0.000539466 3 1 -0.000125914 0.000393952 0.000299010 4 6 0.000078699 0.005359777 -0.000883305 5 1 0.000160451 0.000220047 0.000040559 6 6 0.022621365 -0.001424561 0.004351685 7 1 0.000347722 -0.000142378 0.000057136 8 1 -0.000778947 -0.000291131 -0.001006866 9 6 -0.022614192 -0.001419826 -0.004357690 10 1 0.000779835 -0.000291451 0.001010502 11 1 -0.000351405 -0.000136364 -0.000054654 12 6 -0.000085681 0.005356769 0.000880625 13 1 -0.000162673 0.000220443 -0.000041272 14 6 0.022911529 -0.004023115 0.003095637 15 1 0.000126557 0.000397354 -0.000301483 16 1 -0.000502226 -0.000101200 0.000535877 ------------------------------------------------------------------- Cartesian Forces: Max 0.022911529 RMS 0.006817265 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 = 0.000022525 at pt 49 Maximum DWI gradient std dev = 0.047929379 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 0.62855 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908054 -1.217502 0.246293 2 1 0 0.846999 -1.284835 1.321027 3 1 0 1.299781 -2.122173 -0.192116 4 6 0 1.412435 0.018986 -0.278679 5 1 0 1.808332 0.007756 -1.278908 6 6 0 1.045719 1.197652 0.267287 7 1 0 1.308727 2.128415 -0.201285 8 1 0 0.790793 1.269739 1.306660 9 6 0 -1.045134 1.198170 -0.267305 10 1 0 -0.790241 1.270122 -1.306694 11 1 0 -1.307631 2.129070 0.201291 12 6 0 -1.412387 0.019689 0.278701 13 1 0 -1.808174 0.008666 1.278976 14 6 0 -0.908689 -1.217060 -0.246303 15 1 0 -1.300841 -2.121524 0.192148 16 1 0 -0.847726 -1.284435 -1.321040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078570 0.000000 3 H 1.078926 1.787665 0.000000 4 C 1.434886 2.139796 2.145867 0.000000 5 H 2.153601 3.058531 2.444655 1.075787 0.000000 6 C 2.419166 2.704182 3.361077 1.349746 2.094791 7 H 3.399416 3.765754 4.250608 2.113395 2.430652 8 H 2.706381 2.555233 3.743056 2.112848 3.051745 9 C 3.148682 3.502610 4.065581 2.725848 3.253105 10 H 3.388842 4.014135 4.137407 2.733850 2.889104 11 H 4.013830 4.189390 5.002643 3.475858 4.049715 12 C 2.629855 2.809457 3.487850 2.879287 3.577614 13 H 3.154016 2.953787 4.045240 3.577530 4.429660 14 C 1.882341 2.354476 2.387364 2.629919 3.154149 15 H 2.387343 2.566639 2.628858 3.487883 4.045343 16 H 2.354523 3.138886 2.566721 2.809581 2.954011 6 7 8 9 10 6 C 0.000000 7 H 1.074734 0.000000 8 H 1.072604 1.810933 0.000000 9 C 2.158114 2.531872 2.419321 0.000000 10 H 2.419384 2.522749 3.054388 1.072604 0.000000 11 H 2.531828 2.647149 2.522632 1.074738 1.810940 12 C 2.725805 3.475856 2.733738 1.349746 2.112848 13 H 3.252985 4.049640 2.888893 2.094787 3.051746 14 C 3.148701 4.013872 3.388820 2.419172 2.706388 15 H 4.065578 5.002662 4.137359 3.361079 3.743061 16 H 3.502667 4.189474 4.014145 2.704192 2.555244 11 12 13 14 15 11 H 0.000000 12 C 2.113399 0.000000 13 H 2.430651 1.075787 0.000000 14 C 3.399424 1.434883 2.153591 0.000000 15 H 4.250610 2.145863 2.444646 1.078925 0.000000 16 H 3.765770 2.139802 3.058538 1.078571 1.787671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848834 4.0265062 2.4666981 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 231.7162913343 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 0.000003 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) = -231.628948851 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029349236 -0.004566978 -0.004638475 2 1 0.000332792 -0.000128760 -0.000515890 3 1 -0.000331689 0.000408703 0.000311471 4 6 -0.000062158 0.005660441 -0.001297524 5 1 0.000309694 0.000208211 0.000061085 6 6 0.029136536 -0.001272201 0.005798208 7 1 0.000905330 -0.000000361 0.000149233 8 1 -0.000847446 -0.000311440 -0.001139116 9 6 -0.029135648 -0.001257499 -0.005793202 10 1 0.000848877 -0.000312046 0.001138324 11 1 -0.000905348 -0.000002920 -0.000151143 12 6 0.000057434 0.005662866 0.001293836 13 1 -0.000311619 0.000208614 -0.000061822 14 6 0.029352484 -0.004576733 0.004639521 15 1 0.000331076 0.000407866 -0.000311766 16 1 -0.000331079 -0.000127761 0.000517261 ------------------------------------------------------------------- Cartesian Forces: Max 0.029352484 RMS 0.008721621 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 = 0.000038710 at pt 36 Maximum DWI gradient std dev = 0.035394816 at pt 28 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.94276 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884929 -1.220889 0.242338 2 1 0 0.848989 -1.286120 1.319391 3 1 0 1.296443 -2.120609 -0.190191 4 6 0 1.412292 0.023458 -0.279668 5 1 0 1.811791 0.009156 -1.278365 6 6 0 1.068852 1.196560 0.271342 7 1 0 1.318991 2.129178 -0.199701 8 1 0 0.782358 1.267358 1.301880 9 6 0 -1.068265 1.197088 -0.271357 10 1 0 -0.781794 1.267733 -1.301914 11 1 0 -1.317901 2.129833 0.199700 12 6 0 -1.412247 0.024163 0.279687 13 1 0 -1.811650 0.010069 1.278427 14 6 0 -0.885562 -1.220455 -0.242346 15 1 0 -1.297507 -2.119962 0.190216 16 1 0 -0.849700 -1.285713 -1.319399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079625 0.000000 3 H 1.079778 1.781972 0.000000 4 C 1.448793 2.142264 2.149059 0.000000 5 H 2.164399 3.058278 2.446550 1.075733 0.000000 6 C 2.424609 2.703783 3.356847 1.340795 2.088895 7 H 3.406869 3.767333 4.249857 2.109302 2.429169 8 H 2.706386 2.554407 3.737496 2.108411 3.049667 9 C 3.150470 3.517479 4.074990 2.744201 3.274137 10 H 3.369854 4.006601 4.127452 2.721620 2.882925 11 H 4.010189 4.197362 5.005304 3.481460 4.059178 12 C 2.613154 2.812652 3.486809 2.879393 3.580807 13 H 3.140108 2.959862 4.044363 3.580732 4.434695 14 C 1.835636 2.334952 2.360962 2.613207 3.140222 15 H 2.360949 2.564717 2.621695 3.486840 4.044454 16 H 2.334986 3.138273 2.564779 2.812752 2.960051 6 7 8 9 10 6 C 0.000000 7 H 1.074349 0.000000 8 H 1.071960 1.812582 0.000000 9 C 2.204947 2.563770 2.429983 0.000000 10 H 2.430039 2.523937 3.037484 1.071962 0.000000 11 H 2.563732 2.666969 2.523837 1.074349 1.812587 12 C 2.744164 3.481460 2.721526 1.340793 2.108411 13 H 3.274030 4.059113 2.882742 2.088891 3.049669 14 C 3.150488 4.010226 3.369837 2.424611 2.706387 15 H 4.074991 5.005325 4.127417 3.356847 3.737497 16 H 3.517524 4.197430 4.006605 2.703786 2.554408 11 12 13 14 15 11 H 0.000000 12 C 2.109299 0.000000 13 H 2.429164 1.075733 0.000000 14 C 3.406868 1.448790 2.164388 0.000000 15 H 4.249854 2.149056 2.446543 1.079778 0.000000 16 H 3.767337 2.142268 3.058284 1.079625 1.781977 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5803599 4.0204022 2.4626329 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 231.6816455166 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000092 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) = -231.634816529 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031982309 -0.004294632 -0.005635515 2 1 -0.000026403 -0.000115929 -0.000538976 3 1 -0.000593775 0.000346327 0.000249114 4 6 -0.000276057 0.004809172 -0.001669271 5 1 0.000456117 0.000114150 0.000085744 6 6 0.032314108 -0.000715867 0.006680889 7 1 0.001613062 0.000113574 0.000306793 8 1 -0.000699081 -0.000259160 -0.001105693 9 6 -0.032312212 -0.000699640 -0.006680090 10 1 0.000699593 -0.000259699 0.001106422 11 1 -0.001613069 0.000114258 -0.000307218 12 6 0.000271855 0.004809446 0.001667047 13 1 -0.000458053 0.000114562 -0.000086535 14 6 0.031984729 -0.004307408 0.005637968 15 1 0.000593836 0.000346151 -0.000249761 16 1 0.000027659 -0.000115306 0.000539083 ------------------------------------------------------------------- Cartesian Forces: Max 0.032314108 RMS 0.009561277 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 = 0.000039749 at pt 47 Maximum DWI gradient std dev = 0.028481277 at pt 38 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.25696 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862151 -1.223759 0.238107 2 1 0 0.847588 -1.287021 1.316659 3 1 0 1.290694 -2.119138 -0.188811 4 6 0 1.412018 0.026767 -0.280876 5 1 0 1.816253 0.009554 -1.277587 6 6 0 1.092231 1.196135 0.275737 7 1 0 1.334841 2.129863 -0.196390 8 1 0 0.776265 1.265517 1.297179 9 6 0 -1.091643 1.196674 -0.275751 10 1 0 -0.775698 1.265888 -1.297211 11 1 0 -1.333751 2.130528 0.196388 12 6 0 -1.411976 0.027472 0.280894 13 1 0 -1.816128 0.010472 1.277643 14 6 0 -0.862782 -1.223335 -0.238114 15 1 0 -1.291759 -2.118493 0.188832 16 1 0 -0.848289 -1.286610 -1.316666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080503 0.000000 3 H 1.080561 1.776288 0.000000 4 C 1.461340 2.144001 2.151303 0.000000 5 H 2.174558 3.057701 2.448056 1.075702 0.000000 6 C 2.431099 2.703597 3.353540 1.333981 2.084466 7 H 3.414528 3.768532 4.249237 2.106207 2.428261 8 H 2.706567 2.553609 3.732117 2.104505 3.047694 9 C 3.152754 3.530599 4.083834 2.763517 3.296784 10 H 3.352327 3.998090 4.117880 2.711911 2.880447 11 H 4.009360 4.206291 5.009566 3.491824 4.073531 12 C 2.595971 2.811820 3.483244 2.879328 3.584780 13 H 3.126842 2.963173 4.042038 3.584714 4.441103 14 C 1.789464 2.312302 2.332886 2.596016 3.126940 15 H 2.332875 2.557370 2.609919 3.483271 4.042117 16 H 2.312331 3.132155 2.557422 2.811904 2.963335 6 7 8 9 10 6 C 0.000000 7 H 1.074063 0.000000 8 H 1.071444 1.813794 0.000000 9 C 2.252430 2.600954 2.442934 0.000000 10 H 2.442988 2.532318 3.023153 1.071444 0.000000 11 H 2.600917 2.697343 2.532222 1.074064 1.813798 12 C 2.763485 3.491827 2.711824 1.333979 2.104505 13 H 3.296690 4.073475 2.880282 2.084464 3.047694 14 C 3.152769 4.009392 3.352310 2.431098 2.706566 15 H 4.083836 5.009586 4.117849 3.353538 3.732114 16 H 3.530635 4.206348 3.998088 2.703595 2.553604 11 12 13 14 15 11 H 0.000000 12 C 2.106205 0.000000 13 H 2.428258 1.075703 0.000000 14 C 3.414527 1.461335 2.174549 0.000000 15 H 4.249235 2.151301 2.448053 1.080561 0.000000 16 H 3.768532 2.144004 3.057706 1.080503 1.776293 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5755415 4.0114653 2.4573841 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 231.6359475769 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000121 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) = -231.640971387 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031368406 -0.003453998 -0.006046143 2 1 -0.000394869 -0.000074292 -0.000496677 3 1 -0.000833562 0.000249599 0.000156695 4 6 -0.000509215 0.003498689 -0.001873111 5 1 0.000571377 -0.000033566 0.000120430 6 6 0.032975385 -0.000247697 0.007037566 7 1 0.002342780 0.000201130 0.000477065 8 1 -0.000397946 -0.000142364 -0.000989730 9 6 -0.032974447 -0.000231008 -0.007035247 10 1 0.000398831 -0.000142694 0.000989442 11 1 -0.002342588 0.000201594 -0.000477738 12 6 0.000505423 0.003499622 0.001870772 13 1 -0.000573028 -0.000033104 -0.000121036 14 6 0.031370743 -0.003466993 0.006047752 15 1 0.000833480 0.000249085 -0.000157154 16 1 0.000396039 -0.000074002 0.000497114 ------------------------------------------------------------------- Cartesian Forces: Max 0.032975385 RMS 0.009561116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000033044 at pt 35 Maximum DWI gradient std dev = 0.022844572 at pt 29 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57116 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840222 -1.226001 0.233766 2 1 0 0.843226 -1.287435 1.313239 3 1 0 1.282710 -2.117857 -0.187943 4 6 0 1.411606 0.029024 -0.282238 5 1 0 1.821716 0.008722 -1.276492 6 6 0 1.115999 1.196158 0.280413 7 1 0 1.357111 2.130325 -0.191267 8 1 0 0.773020 1.264533 1.292714 9 6 0 -1.115410 1.196709 -0.280426 10 1 0 -0.772445 1.264900 -1.292746 11 1 0 -1.356022 2.131001 0.191262 12 6 0 -1.411567 0.029730 0.282254 13 1 0 -1.821605 0.009643 1.276543 14 6 0 -0.840852 -1.225586 -0.233772 15 1 0 -1.283775 -2.117215 0.187959 16 1 0 -0.843917 -1.287022 -1.313243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081223 0.000000 3 H 1.081222 1.770958 0.000000 4 C 1.472355 2.145150 2.152813 0.000000 5 H 2.183747 3.056823 2.449041 1.075706 0.000000 6 C 2.438254 2.703584 3.351096 1.328970 2.081344 7 H 3.422390 3.769442 4.248835 2.103975 2.427915 8 H 2.707147 2.553016 3.727290 2.101130 3.045922 9 C 3.155695 3.542174 4.092173 2.783757 3.321170 10 H 3.336993 3.989482 4.109416 2.705290 2.882346 11 H 4.011827 4.216779 5.015924 3.507460 4.093457 12 C 2.578714 2.807480 3.477405 2.879055 3.589464 13 H 3.114405 2.963964 4.038285 3.589405 4.448794 14 C 1.744878 2.287615 2.303858 2.578752 3.114489 15 H 2.303850 2.545373 2.593868 3.477429 4.038354 16 H 2.287637 3.121675 2.545414 2.807549 2.964102 6 7 8 9 10 6 C 0.000000 7 H 1.073911 0.000000 8 H 1.071010 1.814651 0.000000 9 C 2.300811 2.644419 2.458767 0.000000 10 H 2.458816 2.548965 3.012152 1.071012 0.000000 11 H 2.644384 2.739967 2.548878 1.073912 1.814655 12 C 2.783729 3.507463 2.705214 1.328968 2.101130 13 H 3.321086 4.093408 2.882202 2.081343 3.045923 14 C 3.155708 4.011855 3.336979 2.438251 2.707144 15 H 4.092176 5.015944 4.109393 3.351093 3.727285 16 H 3.542202 4.216825 3.989477 2.703579 2.553005 11 12 13 14 15 11 H 0.000000 12 C 2.103973 0.000000 13 H 2.427913 1.075706 0.000000 14 C 3.422386 1.472351 2.183739 0.000000 15 H 4.248832 2.152812 2.449041 1.081222 0.000000 16 H 3.769439 2.145152 3.056829 1.081223 1.770962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5711123 3.9984692 2.4507549 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 231.5741191996 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 -0.000020 0.000000 Rot= 1.000000 0.000000 0.000149 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) = -231.646981420 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028248929 -0.002307517 -0.005810333 2 1 -0.000653340 -0.000018722 -0.000402827 3 1 -0.000952670 0.000132379 0.000067110 4 6 -0.000658354 0.002195278 -0.001888660 5 1 0.000642589 -0.000191096 0.000165317 6 6 0.032018648 -0.000039368 0.006888806 7 1 0.002967189 0.000216605 0.000629167 8 1 -0.000052204 0.000009464 -0.000794818 9 6 -0.032017264 -0.000022578 -0.006888220 10 1 0.000052564 0.000009312 0.000795493 11 1 -0.002966982 0.000217721 -0.000629599 12 6 0.000654598 0.002195400 0.001886918 13 1 -0.000644102 -0.000190671 -0.000165884 14 6 0.028251288 -0.002319482 0.005812264 15 1 0.000952725 0.000131931 -0.000067547 16 1 0.000654245 -0.000018655 0.000402813 ------------------------------------------------------------------- Cartesian Forces: Max 0.032018648 RMS 0.008968667 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= -0.0013212601 Current lowest Hessian eigenvalue = 0.0009983967 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000025349 at pt 35 Maximum DWI gradient std dev = 0.018415709 at pt 39 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88534 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819818 -1.227526 0.229561 2 1 0 0.836666 -1.287256 1.309562 3 1 0 1.273246 -2.116794 -0.187411 4 6 0 1.411118 0.030387 -0.283682 5 1 0 1.828172 0.006516 -1.274998 6 6 0 1.140430 1.196389 0.285307 7 1 0 1.386404 2.130290 -0.184362 8 1 0 0.772939 1.264680 1.288644 9 6 0 -1.139840 1.196952 -0.285319 10 1 0 -0.772362 1.265047 -1.288675 11 1 0 -1.385315 2.130982 0.184356 12 6 0 -1.411082 0.031093 0.283697 13 1 0 -1.828076 0.007442 1.275043 14 6 0 -0.820446 -1.227120 -0.229565 15 1 0 -1.274311 -2.116157 0.187424 16 1 0 -0.837348 -1.286843 -1.309566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081783 0.000000 3 H 1.081786 1.766258 0.000000 4 C 1.481688 2.145835 2.153756 0.000000 5 H 2.191652 3.055631 2.449334 1.075737 0.000000 6 C 2.445663 2.703677 3.349371 1.325361 2.079263 7 H 3.430348 3.770099 4.248593 2.102396 2.427975 8 H 2.708311 2.552817 3.723361 2.098324 3.044463 9 C 3.159661 3.552677 4.100426 2.805043 3.347491 10 H 3.324605 3.981716 4.102944 2.702218 2.889094 11 H 4.017989 4.229378 5.024915 3.528682 4.119414 12 C 2.562024 2.800502 3.470012 2.878669 3.594844 13 H 3.103147 2.962817 4.033529 3.594792 4.457674 14 C 1.703308 2.262421 2.275268 2.562056 3.103219 15 H 2.275261 2.530315 2.574986 3.470032 4.033587 16 H 2.262438 3.108401 2.530348 2.800559 2.962933 6 7 8 9 10 6 C 0.000000 7 H 1.073901 0.000000 8 H 1.070700 1.815315 0.000000 9 C 2.350584 2.695036 2.478038 0.000000 10 H 2.478085 2.574573 3.005085 1.070701 0.000000 11 H 2.695003 2.796136 2.574489 1.073902 1.815317 12 C 2.805019 3.528687 2.702148 1.325360 2.098323 13 H 3.347417 4.119372 2.888964 2.079263 3.044463 14 C 3.159671 4.018013 3.324590 2.445659 2.708306 15 H 4.100429 5.024932 4.102923 3.349367 3.723353 16 H 3.552698 4.229415 3.981707 2.703668 2.552802 11 12 13 14 15 11 H 0.000000 12 C 2.102396 0.000000 13 H 2.427974 1.075737 0.000000 14 C 3.430344 1.481684 2.191645 0.000000 15 H 4.248591 2.153754 2.449336 1.081786 0.000000 16 H 3.770093 2.145836 3.055638 1.081783 1.766261 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5677708 3.9795791 2.4423297 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 231.4829845024 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 0.000174 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) = -231.652557246 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023378879 -0.001122344 -0.004998720 2 1 -0.000742035 0.000044182 -0.000261179 3 1 -0.000922322 0.000037438 0.000014583 4 6 -0.000603800 0.001134437 -0.001738669 5 1 0.000669537 -0.000325965 0.000212239 6 6 0.030100816 -0.000070997 0.006369065 7 1 0.003399329 0.000136746 0.000745330 8 1 0.000284067 0.000162863 -0.000586898 9 6 -0.030100382 -0.000055226 -0.006367402 10 1 -0.000283224 0.000162953 0.000586646 11 1 -0.003399111 0.000137855 -0.000745831 12 6 0.000600380 0.001134854 0.001736961 13 1 -0.000670819 -0.000325532 -0.000212700 14 6 0.023381344 -0.001132229 0.004999977 15 1 0.000922261 0.000036850 -0.000014866 16 1 0.000742841 0.000044114 0.000261464 ------------------------------------------------------------------- Cartesian Forces: Max 0.030100816 RMS 0.008007349 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 = 0.000018840 at pt 35 Maximum DWI gradient std dev = 0.015971779 at pt 59 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19947 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801782 -1.228279 0.225822 2 1 0 0.829071 -1.286325 1.306153 3 1 0 1.263407 -2.115889 -0.186899 4 6 0 1.410731 0.031018 -0.285129 5 1 0 1.835580 0.002892 -1.273065 6 6 0 1.165843 1.196608 0.290353 7 1 0 1.422952 2.129370 -0.175863 8 1 0 0.776381 1.266165 1.285070 9 6 0 -1.165252 1.197184 -0.290364 10 1 0 -0.775795 1.266532 -1.285100 11 1 0 -1.421864 2.130082 0.175857 12 6 0 -1.410697 0.031725 0.285142 13 1 0 -1.835497 0.003822 1.273106 14 6 0 -0.802408 -1.227880 -0.225825 15 1 0 -1.264471 -2.115256 0.186909 16 1 0 -0.829744 -1.285912 -1.306155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082234 0.000000 3 H 1.082260 1.762393 0.000000 4 C 1.489200 2.146136 2.154196 0.000000 5 H 2.197994 3.054096 2.448748 1.075781 0.000000 6 C 2.452912 2.703742 3.348122 1.322781 2.077927 7 H 3.438170 3.770416 4.248270 2.101231 2.428173 8 H 2.710148 2.553121 3.720507 2.096071 3.043323 9 C 3.165208 3.562865 4.109202 2.827660 3.375949 10 H 3.315979 3.975835 4.099410 2.703208 2.901071 11 H 4.028112 4.244539 5.036917 3.555583 4.151536 12 C 2.546800 2.792181 3.462066 2.878483 3.600994 13 H 3.093561 2.960657 4.028398 3.600948 4.467638 14 C 1.666557 2.238771 2.248926 2.546827 3.093621 15 H 2.248921 2.514509 2.555367 3.462083 4.028448 16 H 2.238783 3.094482 2.514533 2.792226 2.960753 6 7 8 9 10 6 C 0.000000 7 H 1.074015 0.000000 8 H 1.070505 1.815903 0.000000 9 C 2.402340 2.753340 2.501337 0.000000 10 H 2.501380 2.609479 3.002502 1.070507 0.000000 11 H 2.753309 2.866476 2.609403 1.074016 1.815906 12 C 2.827639 3.555589 2.703148 1.322780 2.096070 13 H 3.375882 4.151500 2.900958 2.077927 3.043324 14 C 3.165216 4.028133 3.315967 2.452908 2.710141 15 H 4.109206 5.036934 4.099396 3.348117 3.720498 16 H 3.562879 4.244567 3.975824 2.703731 2.553101 11 12 13 14 15 11 H 0.000000 12 C 2.101231 0.000000 13 H 2.428173 1.075782 0.000000 14 C 3.438165 1.489196 2.197989 0.000000 15 H 4.248269 2.154195 2.448752 1.082260 0.000000 16 H 3.770408 2.146136 3.054103 1.082233 1.762396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5661529 3.9525027 2.4314966 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 231.3401270398 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.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) = -231.657534193 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017613348 -0.000085969 -0.003776175 2 1 -0.000682932 0.000108447 -0.000117806 3 1 -0.000757233 -0.000017871 0.000008093 4 6 -0.000253073 0.000380021 -0.001474076 5 1 0.000657891 -0.000417691 0.000248324 6 6 0.027665112 -0.000229960 0.005592487 7 1 0.003593690 -0.000033378 0.000817525 8 1 0.000572261 0.000291873 -0.000388053 9 6 -0.027664185 -0.000214895 -0.005592406 10 1 -0.000572056 0.000292099 0.000388881 11 1 -0.003593605 -0.000032097 -0.000817934 12 6 0.000249919 0.000380088 0.001472861 13 1 -0.000659049 -0.000417337 -0.000248749 14 6 0.017615845 -0.000093377 0.003777519 15 1 0.000757248 -0.000018296 -0.000008328 16 1 0.000683515 0.000108343 0.000117838 ------------------------------------------------------------------- Cartesian Forces: Max 0.027665112 RMS 0.006890412 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 = 0.000013365 at pt 35 Maximum DWI gradient std dev = 0.015164225 at pt 59 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51349 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787040 -1.228236 0.222902 2 1 0 0.821583 -1.284469 1.303448 3 1 0 1.254511 -2.115030 -0.186011 4 6 0 1.410770 0.031067 -0.286491 5 1 0 1.843871 -0.002070 -1.270728 6 6 0 1.192423 1.196640 0.295448 7 1 0 1.466349 2.127144 -0.166136 8 1 0 0.783622 1.269068 1.282079 9 6 0 -1.191831 1.197230 -0.295459 10 1 0 -0.783035 1.269439 -1.282107 11 1 0 -1.465263 2.127877 0.166129 12 6 0 -1.410739 0.031775 0.286503 13 1 0 -1.843801 -0.001134 1.270765 14 6 0 -0.787664 -1.227843 -0.222904 15 1 0 -1.255574 -2.114401 0.186018 16 1 0 -0.822249 -1.284057 -1.303449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082559 0.000000 3 H 1.082655 1.759474 0.000000 4 C 1.494779 2.146086 2.154123 0.000000 5 H 2.202568 3.052213 2.447152 1.075824 0.000000 6 C 2.459598 2.703607 3.347061 1.320943 2.077065 7 H 3.445487 3.770212 4.247506 2.100264 2.428208 8 H 2.712636 2.553908 3.718755 2.094367 3.042489 9 C 3.172935 3.573397 4.119178 2.851938 3.406605 10 H 3.311882 3.972698 4.099712 2.708799 2.918475 11 H 4.042226 4.262307 5.052072 3.587902 4.189463 12 C 2.534148 2.783870 3.454793 2.879104 3.608130 13 H 3.086280 2.958426 4.023716 3.608091 4.478628 14 C 1.636593 2.218700 2.226868 2.534169 3.086330 15 H 2.226864 2.500404 2.537506 3.454807 4.023756 16 H 2.218710 3.081898 2.500423 2.783905 2.958506 6 7 8 9 10 6 C 0.000000 7 H 1.074212 0.000000 8 H 1.070422 1.816517 0.000000 9 C 2.456387 2.819111 2.529071 0.000000 10 H 2.529113 2.653446 3.004906 1.070422 0.000000 11 H 2.819081 2.950381 2.653371 1.074213 1.816519 12 C 2.851920 3.587909 2.708743 1.320942 2.094365 13 H 3.406547 4.189432 2.918371 2.077065 3.042489 14 C 3.172941 4.042244 3.311869 2.459592 2.712628 15 H 4.119182 5.052087 4.099699 3.347056 3.718744 16 H 3.573406 4.262329 3.972685 2.703594 2.553886 11 12 13 14 15 11 H 0.000000 12 C 2.100264 0.000000 13 H 2.428210 1.075824 0.000000 14 C 3.445482 1.494776 2.202564 0.000000 15 H 4.247504 2.154122 2.447159 1.082655 0.000000 16 H 3.770202 2.146086 3.052219 1.082560 1.759476 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667819 3.9151177 2.4176090 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 231.1179341967 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 -0.000064 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) = -231.661866829 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012014204 0.000679589 -0.002454916 2 1 -0.000528976 0.000166944 0.000021517 3 1 -0.000521519 -0.000032007 0.000041581 4 6 0.000412127 -0.000075714 -0.001142921 5 1 0.000618053 -0.000459252 0.000262863 6 6 0.025002770 -0.000404598 0.004677640 7 1 0.003540110 -0.000258453 0.000842089 8 1 0.000800334 0.000378222 -0.000218713 9 6 -0.025003121 -0.000391254 -0.004675932 10 1 -0.000799275 0.000378658 0.000218065 11 1 -0.003540167 -0.000257251 -0.000842499 12 6 -0.000414698 -0.000075044 0.001141714 13 1 -0.000618953 -0.000458890 -0.000263197 14 6 0.012016545 0.000674606 0.002455604 15 1 0.000521456 -0.000032393 -0.000041699 16 1 0.000529518 0.000166837 -0.000021198 ------------------------------------------------------------------- Cartesian Forces: Max 0.025003121 RMS 0.005827021 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 = 0.000008470 at pt 35 Maximum DWI gradient std dev = 0.015853410 at pt 39 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 = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 2.82737 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776076 -1.227448 0.221034 2 1 0 0.815230 -1.281559 1.301811 3 1 0 1.247657 -2.114107 -0.184361 4 6 0 1.411679 0.030701 -0.287667 5 1 0 1.852818 -0.008114 -1.268141 6 6 0 1.220002 1.196362 0.300423 7 1 0 1.514835 2.123337 -0.155858 8 1 0 0.794825 1.273301 1.279724 9 6 0 -1.219410 1.196965 -0.300434 10 1 0 -0.794226 1.273677 -1.279752 11 1 0 -1.513752 2.124096 0.155849 12 6 0 -1.411650 0.031409 0.287677 13 1 0 -1.852760 -0.007173 1.268175 14 6 0 -0.776698 -1.227061 -0.221035 15 1 0 -1.248720 -2.113482 0.184366 16 1 0 -0.815888 -1.281149 -1.301811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082838 0.000000 3 H 1.083004 1.757509 0.000000 4 C 1.498568 2.145744 2.153550 0.000000 5 H 2.205401 3.050066 2.444587 1.075844 0.000000 6 C 2.465406 2.703092 3.345891 1.319604 2.076442 7 H 3.451895 3.769292 4.245955 2.099319 2.427858 8 H 2.715681 2.555037 3.717948 2.093150 3.041873 9 C 3.183030 3.584694 4.130750 2.878014 3.439078 10 H 3.312678 3.972914 4.104418 2.719419 2.941082 11 H 4.059608 4.282041 5.069861 3.624522 4.231768 12 C 2.524938 2.776931 3.449344 2.881355 3.616474 13 H 3.081615 2.956917 4.020151 3.616440 4.490457 14 C 1.614476 2.203693 2.210477 2.524955 3.081658 15 H 2.210475 2.490113 2.523461 3.449356 4.020185 16 H 2.203699 3.072359 2.490126 2.776957 2.956982 6 7 8 9 10 6 C 0.000000 7 H 1.074431 0.000000 8 H 1.070385 1.817105 0.000000 9 C 2.512322 2.890530 2.561224 0.000000 10 H 2.561259 2.704963 3.012640 1.070388 0.000000 11 H 2.890503 3.044586 2.704899 1.074432 1.817108 12 C 2.877998 3.624528 2.719373 1.319603 2.093150 13 H 3.439026 4.231742 2.940995 2.076442 3.041874 14 C 3.183034 4.059623 3.312669 2.465401 2.715672 15 H 4.130753 5.069874 4.104411 3.345886 3.717936 16 H 3.584698 4.282056 3.972900 2.703079 2.555013 11 12 13 14 15 11 H 0.000000 12 C 2.099320 0.000000 13 H 2.427860 1.075844 0.000000 14 C 3.451890 1.498566 2.205398 0.000000 15 H 4.245954 2.153550 2.444594 1.083004 0.000000 16 H 3.769282 2.145743 3.050072 1.082838 1.757510 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699582 3.8668872 2.4004418 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 230.7989031474 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 -0.000073 0.000000 Rot= 1.000000 0.000000 0.000191 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) = -231.665609071 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007519834 0.001138398 -0.001309603 2 1 -0.000374741 0.000210837 0.000095543 3 1 -0.000314108 -0.000008383 0.000099693 4 6 0.001265643 -0.000336628 -0.000806956 5 1 0.000566626 -0.000452232 0.000245327 6 6 0.022343965 -0.000481188 0.003709392 7 1 0.003287671 -0.000483096 0.000818854 8 1 0.000940436 0.000406460 -0.000048095 9 6 -0.022342815 -0.000468640 -0.003710465 10 1 -0.000940787 0.000406901 0.000049605 11 1 -0.003287966 -0.000481888 -0.000819150 12 6 -0.001267841 -0.000336107 0.000806324 13 1 -0.000567487 -0.000452006 -0.000245633 14 6 0.007522009 0.001135367 0.001310449 15 1 0.000314139 -0.000008557 -0.000099786 16 1 0.000375091 0.000210763 -0.000095502 ------------------------------------------------------------------- Cartesian Forces: Max 0.022343965 RMS 0.004953166 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 = 0.000004112 at pt 69 Maximum DWI gradient std dev = 0.018300767 at pt 59 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 = 0.31383 NET REACTION COORDINATE UP TO THIS POINT = 3.14120 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768525 -1.226024 0.220183 2 1 0 0.810118 -1.277623 1.301195 3 1 0 1.242948 -2.113078 -0.181765 4 6 0 1.413838 0.030041 -0.288582 5 1 0 1.862194 -0.014871 -1.265513 6 6 0 1.248148 1.195754 0.305092 7 1 0 1.565959 2.117968 -0.145716 8 1 0 0.809628 1.278487 1.278062 9 6 0 -1.247555 1.196372 -0.305102 10 1 0 -0.809032 1.278871 -1.278087 11 1 0 -1.564879 2.118753 0.145708 12 6 0 -1.413812 0.030750 0.288592 13 1 0 -1.862147 -0.013926 1.265543 14 6 0 -0.769144 -1.225639 -0.220183 15 1 0 -1.244009 -2.112455 0.181768 16 1 0 -0.810771 -1.277214 -1.301195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083041 0.000000 3 H 1.083284 1.756273 0.000000 4 C 1.500989 2.145193 2.152573 0.000000 5 H 2.206875 3.047851 2.441402 1.075841 0.000000 6 C 2.470274 2.702163 3.344462 1.318632 2.075926 7 H 3.457176 3.767610 4.243511 2.098331 2.427078 8 H 2.719075 2.556215 3.717738 2.092382 3.041454 9 C 3.195075 3.596507 4.143703 2.905790 3.472757 10 H 3.317830 3.976180 4.113133 2.734931 2.968060 11 H 4.078952 4.302456 5.089157 3.663889 4.276532 12 C 2.519277 2.771835 3.446100 2.885955 3.626230 13 H 3.079350 2.956214 4.017805 3.626199 4.502995 14 C 1.599484 2.193481 2.199441 2.519290 3.079386 15 H 2.199439 2.483847 2.513387 3.446109 4.017833 16 H 2.193487 3.065895 2.483858 2.771856 2.956269 6 7 8 9 10 6 C 0.000000 7 H 1.074574 0.000000 8 H 1.070427 1.817665 0.000000 9 C 2.569216 2.964895 2.597143 0.000000 10 H 2.597182 2.761690 3.025551 1.070424 0.000000 11 H 2.964869 3.144371 2.761621 1.074575 1.817663 12 C 2.905776 3.663896 2.734882 1.318632 2.092379 13 H 3.472712 4.276510 2.967974 2.075927 3.041452 14 C 3.195078 4.078965 3.317816 2.470269 2.719066 15 H 4.143706 5.089169 4.113122 3.344457 3.717724 16 H 3.596509 4.302469 3.976162 2.702149 2.556190 11 12 13 14 15 11 H 0.000000 12 C 2.098331 0.000000 13 H 2.427081 1.075841 0.000000 14 C 3.457171 1.500987 2.206872 0.000000 15 H 4.243510 2.152573 2.441410 1.083284 0.000000 16 H 3.767599 2.145193 3.047857 1.083042 1.756275 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5756726 3.8095680 2.3804252 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 230.3896567104 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 0.000174 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) = -231.668860023 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004529184 0.001375846 -0.000495769 2 1 -0.000252391 0.000234750 0.000136320 3 1 -0.000174762 0.000016166 0.000158798 4 6 0.002091819 -0.000472358 -0.000496434 5 1 0.000519098 -0.000415596 0.000201463 6 6 0.019825152 -0.000493612 0.002823280 7 1 0.002924649 -0.000632083 0.000743970 8 1 0.001010899 0.000381030 0.000086973 9 6 -0.019826792 -0.000483547 -0.002820071 10 1 -0.001008922 0.000381679 -0.000089222 11 1 -0.002925091 -0.000630937 -0.000744187 12 6 -0.002093301 -0.000470739 0.000495367 13 1 -0.000519609 -0.000415225 -0.000201654 14 6 0.004530918 0.001373967 0.000495904 15 1 0.000174717 0.000015984 -0.000158808 16 1 0.000252799 0.000234674 -0.000135931 ------------------------------------------------------------------- Cartesian Forces: Max 0.019826792 RMS 0.004282383 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 = 0.000000902 at pt 70 Maximum DWI gradient std dev = 0.023028592 at pt 59 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.45513 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763350 -1.224080 0.220158 2 1 0 0.806012 -1.272763 1.301470 3 1 0 1.239821 -2.111983 -0.178125 4 6 0 1.417414 0.029179 -0.289212 5 1 0 1.871862 -0.022063 -1.263008 6 6 0 1.276502 1.194849 0.309321 7 1 0 1.617545 2.111312 -0.136271 8 1 0 0.827557 1.284138 1.277023 9 6 0 -1.275911 1.195482 -0.309330 10 1 0 -0.826937 1.284530 -1.277048 11 1 0 -1.616472 2.112124 0.136261 12 6 0 -1.417390 0.029891 0.289220 13 1 0 -1.871826 -0.021112 1.263035 14 6 0 -0.763967 -1.223697 -0.220157 15 1 0 -1.240882 -2.111362 0.178128 16 1 0 -0.806659 -1.272357 -1.301469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083248 0.000000 3 H 1.083525 1.755472 0.000000 4 C 1.502636 2.144560 2.151385 0.000000 5 H 2.207583 3.045790 2.438076 1.075838 0.000000 6 C 2.474367 2.700895 3.342767 1.317910 2.075464 7 H 3.461434 3.765322 4.240360 2.097312 2.426005 8 H 2.722543 2.557109 3.717669 2.091876 3.041133 9 C 3.208305 3.608506 4.157577 2.935075 3.507192 10 H 3.326223 3.981837 4.124976 2.754784 2.998483 11 H 4.098883 4.322453 5.108848 3.704612 4.322173 12 C 2.516514 2.768588 3.444824 2.893217 3.637485 13 H 3.078779 2.956168 4.016346 3.637458 4.516204 14 C 1.589520 2.186914 2.192256 2.516524 3.078809 15 H 2.192255 2.480911 2.506153 3.444831 4.016369 16 H 2.186917 3.062025 2.480918 2.768603 2.956212 6 7 8 9 10 6 C 0.000000 7 H 1.074600 0.000000 8 H 1.070500 1.818157 0.000000 9 C 2.626317 3.039865 2.636086 0.000000 10 H 2.636108 2.821423 3.043128 1.070507 0.000000 11 H 3.039842 3.245479 2.821378 1.074600 1.818164 12 C 2.935062 3.704617 2.754755 1.317908 2.091878 13 H 3.507150 4.322152 2.998423 2.075463 3.041137 14 C 3.208306 4.098893 3.326219 2.474362 2.722534 15 H 4.157579 5.108857 4.124976 3.342762 3.717657 16 H 3.608505 4.322460 3.981827 2.700882 2.557084 11 12 13 14 15 11 H 0.000000 12 C 2.097314 0.000000 13 H 2.426009 1.075838 0.000000 14 C 3.461430 1.502634 2.207582 0.000000 15 H 4.240360 2.151386 2.438085 1.083525 0.000000 16 H 3.765312 2.144559 3.045796 1.083248 1.755473 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5837133 3.7460247 2.3583452 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 229.9132107656 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 -0.000091 0.000000 Rot= 1.000000 0.000000 0.000153 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671709332 A.U. after 10 cycles NFock= 10 Conv=0.88D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002708701 0.001495960 0.000052449 2 1 -0.000198565 0.000243657 0.000118559 3 1 -0.000114064 0.000036350 0.000205826 4 6 0.002707319 -0.000580389 -0.000252727 5 1 0.000473147 -0.000369045 0.000151920 6 6 0.017531787 -0.000480818 0.002066722 7 1 0.002540021 -0.000679073 0.000630806 8 1 0.001006145 0.000327526 0.000206535 9 6 -0.017528348 -0.000470282 -0.002071605 10 1 -0.001008687 0.000327884 -0.000202049 11 1 -0.002540594 -0.000678000 -0.000630930 12 6 -0.002708832 -0.000579708 0.000252863 13 1 -0.000473949 -0.000369049 -0.000152148 14 6 0.002710448 0.001495054 -0.000051769 15 1 0.000114120 0.000036323 -0.000205833 16 1 0.000198751 0.000243611 -0.000118619 ------------------------------------------------------------------- Cartesian Forces: Max 0.017531787 RMS 0.003753636 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 = 0.000000861 at pt 33 Maximum DWI gradient std dev = 0.025817200 at pt 39 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 3.76923 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759777 -1.221664 0.220795 2 1 0 0.802102 -1.267092 1.302330 3 1 0 1.237381 -2.110910 -0.173490 4 6 0 1.422345 0.028109 -0.289578 5 1 0 1.881784 -0.029565 -1.260687 6 6 0 1.304873 1.193714 0.313062 7 1 0 1.668519 2.103726 -0.127727 8 1 0 0.847861 1.289837 1.276564 9 6 0 -1.304280 1.194362 -0.313073 10 1 0 -0.847271 1.290242 -1.276585 11 1 0 -1.667448 2.104563 0.127722 12 6 0 -1.422322 0.028823 0.289587 13 1 0 -1.881756 -0.028612 1.260712 14 6 0 -0.760392 -1.221282 -0.220794 15 1 0 -1.238440 -2.110289 0.173492 16 1 0 -0.802744 -1.266686 -1.302329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083316 0.000000 3 H 1.083663 1.754863 0.000000 4 C 1.503798 2.143926 2.150137 0.000000 5 H 2.207892 3.044050 2.435005 1.075854 0.000000 6 C 2.477840 2.699443 3.340932 1.317426 2.075072 7 H 3.464895 3.762732 4.236877 2.096422 2.424873 8 H 2.725810 2.557468 3.717453 2.091600 3.040964 9 C 3.222193 3.620101 4.171852 2.965668 3.542171 10 H 3.336829 3.988884 4.138892 2.778187 3.031483 11 H 4.118721 4.341248 5.128252 3.746014 4.367978 12 C 2.515951 2.766425 3.444839 2.903027 3.650189 13 H 3.079367 2.956123 4.015211 3.650165 4.530087 14 C 1.583008 2.182519 2.187412 2.515959 3.079393 15 H 2.187411 2.479732 2.500018 3.444845 4.015232 16 H 2.182523 3.059376 2.479738 2.766438 2.956162 6 7 8 9 10 6 C 0.000000 7 H 1.074549 0.000000 8 H 1.070717 1.818771 0.000000 9 C 2.683230 3.114295 2.677269 0.000000 10 H 2.677316 2.882851 3.064644 1.070704 0.000000 11 H 3.114272 3.345733 2.882775 1.074549 1.818759 12 C 2.965656 3.746021 2.778130 1.317427 2.091593 13 H 3.542136 4.367961 3.031397 2.075077 3.040956 14 C 3.222193 4.118732 3.336806 2.477836 2.725803 15 H 4.171853 5.128262 4.138874 3.340928 3.717439 16 H 3.620097 4.341256 3.988858 2.699430 2.557445 11 12 13 14 15 11 H 0.000000 12 C 2.096421 0.000000 13 H 2.424877 1.075854 0.000000 14 C 3.464889 1.503797 2.207891 0.000000 15 H 4.236876 2.150138 2.435012 1.083663 0.000000 16 H 3.762721 2.143926 3.044056 1.083316 1.754864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5938641 3.6786965 2.3348900 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 229.3924026192 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000001 -0.000108 0.000000 Rot= 1.000000 0.000000 0.000140 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=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) = -231.674218914 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001806431 0.001585623 0.000347668 2 1 -0.000147285 0.000243828 0.000159470 3 1 -0.000061667 0.000018526 0.000232532 4 6 0.003083457 -0.000612242 -0.000051854 5 1 0.000424555 -0.000330132 0.000113131 6 6 0.015443915 -0.000524149 0.001507073 7 1 0.002163384 -0.000657821 0.000504928 8 1 0.000996624 0.000271194 0.000228702 9 6 -0.015450545 -0.000518496 -0.001496462 10 1 -0.000990412 0.000272179 -0.000237457 11 1 -0.002163991 -0.000656698 -0.000504904 12 6 -0.003083877 -0.000609098 0.000049857 13 1 -0.000424464 -0.000329426 -0.000113183 14 6 0.001807460 0.001584597 -0.000347970 15 1 0.000061625 0.000018371 -0.000232506 16 1 0.000147651 0.000243744 -0.000159025 ------------------------------------------------------------------- Cartesian Forces: Max 0.015450545 RMS 0.003315855 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 = 0.000001517 at pt 68 Maximum DWI gradient std dev = 0.028030743 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 4.08343 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756862 -1.218838 0.221985 2 1 0 0.798459 -1.260568 1.303911 3 1 0 1.235501 -2.109885 -0.167653 4 6 0 1.428447 0.026899 -0.289704 5 1 0 1.891701 -0.037410 -1.258611 6 6 0 1.333190 1.192330 0.316287 7 1 0 1.717806 2.095469 -0.120498 8 1 0 0.870466 1.295492 1.276447 9 6 0 -1.332602 1.192991 -0.316293 10 1 0 -0.869794 1.295906 -1.276472 11 1 0 -1.716751 2.096333 0.120482 12 6 0 -1.428427 0.027617 0.289708 13 1 0 -1.891685 -0.036446 1.258630 14 6 0 -0.757474 -1.218459 -0.221983 15 1 0 -1.236560 -2.109265 0.167657 16 1 0 -0.799095 -1.260168 -1.303908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083529 0.000000 3 H 1.083918 1.754378 0.000000 4 C 1.504897 2.143377 2.148946 0.000000 5 H 2.208121 3.042666 2.432271 1.075882 0.000000 6 C 2.480882 2.697786 3.338916 1.317015 2.074729 7 H 3.467757 3.759937 4.233183 2.095552 2.423781 8 H 2.728855 2.557222 3.716889 2.091291 3.040735 9 C 3.236127 3.631313 4.186435 2.997310 3.577426 10 H 3.348928 3.997124 4.154654 2.804638 3.066578 11 H 4.137563 4.358391 5.146949 3.787226 4.413127 12 C 2.516689 2.765330 3.445955 2.915037 3.663983 13 H 3.080176 2.955910 4.014066 3.663963 4.544284 14 C 1.578075 2.179691 2.183928 2.516695 3.080196 15 H 2.183928 2.480456 2.494699 3.445960 4.014081 16 H 2.179693 3.058251 2.480459 2.765338 2.955939 6 7 8 9 10 6 C 0.000000 7 H 1.074416 0.000000 8 H 1.070824 1.819177 0.000000 9 C 2.739818 3.187128 2.720447 0.000000 10 H 2.720431 2.944698 3.089643 1.070853 0.000000 11 H 3.187115 3.443001 2.944706 1.074416 1.819204 12 C 2.997297 3.787223 2.804651 1.317010 2.091302 13 H 3.577390 4.413103 3.066570 2.074722 3.040750 14 C 3.236127 4.137563 3.348945 2.480878 2.728844 15 H 4.186435 5.146950 4.154677 3.338911 3.716882 16 H 3.631311 4.358388 3.997132 2.697777 2.557198 11 12 13 14 15 11 H 0.000000 12 C 2.095556 0.000000 13 H 2.423784 1.075882 0.000000 14 C 3.467758 1.504896 2.208122 0.000000 15 H 4.233186 2.148947 2.432281 1.083918 0.000000 16 H 3.759931 2.143376 3.042671 1.083528 1.754379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6060116 3.6097154 2.3107497 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 228.8505711888 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000001 -0.000118 0.000000 Rot= 1.000000 0.000000 0.000116 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) = -231.676432346 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001076850 0.001606179 0.000609210 2 1 -0.000189427 0.000244294 0.000088366 3 1 -0.000104228 0.000059398 0.000264694 4 6 0.003164979 -0.000750345 0.000061542 5 1 0.000367031 -0.000289764 0.000079728 6 6 0.013611328 -0.000518372 0.001018698 7 1 0.001860552 -0.000574939 0.000375532 8 1 0.000898307 0.000218317 0.000321000 9 6 -0.013597352 -0.000505750 -0.001040262 10 1 -0.000910510 0.000217861 -0.000302539 11 1 -0.001860878 -0.000574482 -0.000375836 12 6 -0.003166953 -0.000751941 -0.000058655 13 1 -0.000368529 -0.000290741 -0.000080015 14 6 0.001078789 0.001606604 -0.000608309 15 1 0.000104269 0.000059421 -0.000264603 16 1 0.000189472 0.000244258 -0.000088552 ------------------------------------------------------------------- Cartesian Forces: Max 0.013611328 RMS 0.002932679 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 = 0.000001625 at pt 69 Maximum DWI gradient std dev = 0.027998621 at pt 39 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.39768 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754944 -1.215522 0.223752 2 1 0 0.793729 -1.253269 1.305747 3 1 0 1.232942 -2.108961 -0.160938 4 6 0 1.435422 0.025367 -0.289636 5 1 0 1.901510 -0.045546 -1.256760 6 6 0 1.361367 1.190805 0.319070 7 1 0 1.766068 2.086798 -0.114142 8 1 0 0.894163 1.300812 1.276844 9 6 0 -1.360772 1.191484 -0.319086 10 1 0 -0.893655 1.301248 -1.276859 11 1 0 -1.764998 2.087680 0.114147 12 6 0 -1.435400 0.026088 0.289648 13 1 0 -1.901494 -0.044591 1.256786 14 6 0 -0.755554 -1.215142 -0.223749 15 1 0 -1.233999 -2.108342 0.160939 16 1 0 -0.794360 -1.252865 -1.305745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083348 0.000000 3 H 1.083836 1.753933 0.000000 4 C 1.505465 2.142879 2.147770 0.000000 5 H 2.208025 3.041746 2.430121 1.075916 0.000000 6 C 2.483394 2.696153 3.336968 1.316910 2.074502 7 H 3.470139 3.757337 4.229752 2.095142 2.422975 8 H 2.731360 2.556219 3.715985 2.091311 3.040818 9 C 3.250324 3.641260 4.200630 3.029751 3.612749 10 H 3.362119 4.005331 4.170997 2.833210 3.102774 11 H 4.156112 4.373664 5.164795 3.828689 4.457950 12 C 2.518640 2.763735 3.446957 2.928684 3.678516 13 H 3.081380 2.954239 4.012014 3.678495 4.558591 14 C 1.575392 2.177404 2.181048 2.518646 3.081405 15 H 2.181047 2.480608 2.487851 3.446961 4.012034 16 H 2.177406 3.056455 2.480612 2.763744 2.954274 6 7 8 9 10 6 C 0.000000 7 H 1.074365 0.000000 8 H 1.071313 1.820119 0.000000 9 C 2.795941 3.258944 2.764720 0.000000 10 H 2.764835 3.007179 3.117321 1.071249 0.000000 11 H 3.258916 3.538438 3.007019 1.074364 1.820058 12 C 3.029743 3.828704 2.833080 1.316919 2.091283 13 H 3.612724 4.457945 3.102614 2.074521 3.040786 14 C 3.250321 4.156127 3.362048 2.483390 2.731361 15 H 4.200631 5.164811 4.170929 3.336967 3.715966 16 H 3.641250 4.373677 4.005264 2.696138 2.556206 11 12 13 14 15 11 H 0.000000 12 C 2.095136 0.000000 13 H 2.422980 1.075916 0.000000 14 C 3.470127 1.505463 2.208020 0.000000 15 H 4.229746 2.147771 2.430123 1.083836 0.000000 16 H 3.757322 2.142879 3.041749 1.083349 1.753935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6200271 3.5400046 2.2862078 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 228.2958187147 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000003 -0.000134 0.000001 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=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) = -231.678383121 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001265440 0.001675324 0.000593346 2 1 -0.000090937 0.000240196 0.000257647 3 1 0.000031720 -0.000037840 0.000262630 4 6 0.003179961 -0.000569868 0.000236917 5 1 0.000318680 -0.000271911 0.000054937 6 6 0.011890091 -0.000681406 0.000763892 7 1 0.001525361 -0.000538790 0.000279697 8 1 0.000946563 0.000180674 0.000160246 9 6 -0.011920881 -0.000688331 -0.000715717 10 1 -0.000918775 0.000183453 -0.000200764 11 1 -0.001526616 -0.000536648 -0.000278747 12 6 -0.003177938 -0.000560763 -0.000245120 13 1 -0.000316558 -0.000269034 -0.000054632 14 6 0.001265182 0.001672938 -0.000594434 15 1 -0.000031751 -0.000038056 -0.000262749 16 1 0.000091337 0.000240061 -0.000257151 ------------------------------------------------------------------- Cartesian Forces: Max 0.011920881 RMS 0.002598159 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 = 0.000001647 at pt 70 Maximum DWI gradient std dev = 0.032783612 at pt 39 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.71194 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751840 -1.211949 0.225934 2 1 0 0.789752 -1.244771 1.308775 3 1 0 1.232041 -2.108006 -0.152122 4 6 0 1.443083 0.023921 -0.289354 5 1 0 1.910724 -0.054238 -1.255240 6 6 0 1.389452 1.188906 0.321232 7 1 0 1.811026 2.077600 -0.110121 8 1 0 0.920861 1.306431 1.277000 9 6 0 -1.388873 1.189592 -0.321222 10 1 0 -0.919963 1.306866 -1.277027 11 1 0 -1.810019 2.078517 0.110081 12 6 0 -1.443070 0.024648 0.289346 13 1 0 -1.910741 -0.053245 1.255237 14 6 0 -0.752448 -1.211576 -0.225931 15 1 0 -1.233099 -2.107388 0.152133 16 1 0 -0.790380 -1.244387 -1.308771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084001 0.000000 3 H 1.084637 1.753571 0.000000 4 C 1.506889 2.142531 2.146738 0.000000 5 H 2.208435 3.041072 2.428054 1.075980 0.000000 6 C 2.485907 2.694005 3.334437 1.316390 2.074222 7 H 3.472166 3.754253 4.225669 2.094063 2.421976 8 H 2.734145 2.554767 3.714513 2.090697 3.040311 9 C 3.263347 3.650948 4.215677 3.062642 3.647854 10 H 3.376129 4.015016 4.190212 2.864512 3.140998 11 H 4.171776 4.386334 5.181685 3.868280 4.500742 12 C 2.520084 2.763360 3.449540 2.943599 3.693224 13 H 3.080811 2.952163 4.009960 3.693217 4.572318 14 C 1.570689 2.175961 2.178814 2.520086 3.080811 15 H 2.178816 2.484725 2.483845 3.449542 4.009956 16 H 2.175963 3.057510 2.484726 2.763363 2.952166 6 7 8 9 10 6 C 0.000000 7 H 1.074042 0.000000 8 H 1.070926 1.819670 0.000000 9 C 2.851638 3.327533 2.811198 0.000000 10 H 2.811004 3.068225 3.148283 1.071071 0.000000 11 H 3.327553 3.627735 3.068472 1.074046 1.819812 12 C 3.062629 3.868246 2.864717 1.316369 2.090753 13 H 3.647819 4.500695 3.141204 2.074179 3.040379 14 C 3.263348 4.171749 3.376259 2.485905 2.734120 15 H 4.215676 5.181659 4.190350 3.334427 3.714523 16 H 3.650958 4.386305 4.015126 2.694012 2.554739 11 12 13 14 15 11 H 0.000000 12 C 2.094079 0.000000 13 H 2.421970 1.075979 0.000000 14 C 3.472186 1.506890 2.208446 0.000000 15 H 4.225684 2.146739 2.428073 1.084636 0.000000 16 H 3.754264 2.142529 3.041080 1.084000 1.753571 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6360699 3.4718946 2.2621595 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 227.7635632450 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000006 -0.000116 -0.000001 Rot= 1.000000 0.000000 0.000059 0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.680099698 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238955 0.001477095 0.001058398 2 1 -0.000341601 0.000249007 -0.000103157 3 1 -0.000322845 0.000252990 0.000346774 4 6 0.002736231 -0.001132600 0.000138970 5 1 0.000227471 -0.000211117 0.000037385 6 6 0.010577695 -0.000441875 0.000280046 7 1 0.001445408 -0.000336202 0.000144624 8 1 0.000599235 0.000137181 0.000564151 9 6 -0.010509269 -0.000404155 -0.000389080 10 1 -0.000661275 0.000132040 -0.000472648 11 1 -0.001443169 -0.000339490 -0.000147392 12 6 -0.002743212 -0.001149350 -0.000120201 13 1 -0.000233117 -0.000217671 -0.000038341 14 6 -0.000234987 0.001481945 -0.001056098 15 1 0.000323013 0.000253169 -0.000346299 16 1 0.000341468 0.000249033 0.000102865 ------------------------------------------------------------------- Cartesian Forces: Max 0.010577695 RMS 0.002301584 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 = 0.000001323 at pt 78 Maximum DWI gradient std dev = 0.062001896 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752795 -1.211734 0.225988 2 1 0 0.788616 -1.244985 1.308293 3 1 0 1.230602 -2.107864 -0.152640 4 6 0 1.443040 0.023659 -0.289314 5 1 0 1.910272 -0.053910 -1.255361 6 6 0 1.389428 1.188976 0.321321 7 1 0 1.811803 2.077502 -0.109603 8 1 0 0.920151 1.305943 1.277878 9 6 0 -1.388827 1.189671 -0.321335 10 1 0 -0.919622 1.306384 -1.277857 11 1 0 -1.810751 2.078408 0.109592 12 6 0 -1.443024 0.024382 0.289322 13 1 0 -1.910287 -0.052958 1.255374 14 6 0 -0.753401 -1.211356 -0.225984 15 1 0 -1.231658 -2.107245 0.152645 16 1 0 -0.789241 -1.244590 -1.308289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083408 0.000000 3 H 1.083840 1.753350 0.000000 4 C 1.506044 2.142446 2.146439 0.000000 5 H 2.207873 3.041232 2.428306 1.075904 0.000000 6 C 2.485518 2.694301 3.334519 1.316705 2.074119 7 H 3.471770 3.754498 4.225746 2.094410 2.421854 8 H 2.733712 2.554499 3.714410 2.091352 3.040861 9 C 3.263871 3.650274 4.214689 3.062692 3.647321 10 H 3.376306 4.014440 4.188874 2.864397 3.139937 11 H 4.172571 4.386175 5.181068 3.868886 4.500654 12 C 2.520637 2.762211 3.448199 2.943498 3.692799 13 H 3.081298 2.950899 4.008781 3.692794 4.571702 14 C 1.572547 2.175535 2.178388 2.520640 3.081306 15 H 2.178388 2.482040 2.481114 3.448201 4.008789 16 H 2.175536 3.055509 2.482042 2.762217 2.950913 6 7 8 9 10 6 C 0.000000 7 H 1.074045 0.000000 8 H 1.071869 1.820837 0.000000 9 C 2.851615 3.328228 2.811117 0.000000 10 H 2.811203 3.069221 3.149054 1.071779 0.000000 11 H 3.328222 3.629180 3.069107 1.074044 1.820754 12 C 3.062693 3.868894 2.864304 1.316715 2.091298 13 H 3.647324 4.500663 3.139824 2.074140 3.040803 14 C 3.263871 4.172577 3.376266 2.485516 2.733693 15 H 4.214691 5.181075 4.188829 3.334519 3.714373 16 H 3.650270 4.386179 4.014411 2.694292 2.554485 11 12 13 14 15 11 H 0.000000 12 C 2.094409 0.000000 13 H 2.421867 1.075906 0.000000 14 C 3.471763 1.506043 2.207870 0.000000 15 H 4.225742 2.146436 2.428301 1.083840 0.000000 16 H 3.754488 2.142447 3.041234 1.083408 1.753351 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6364365 3.4713558 2.2620939 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 227.7606448281 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000006 -0.000015 0.000002 Rot= 1.000000 0.000000 0.000022 -0.000001 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=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) = -231.680102043 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001062630 0.001651475 0.000801160 2 1 -0.000082043 0.000256603 0.000277924 3 1 0.000077358 -0.000120814 0.000239305 4 6 0.002920564 -0.000544303 0.000282418 5 1 0.000287432 -0.000266349 -0.000001958 6 6 0.010287784 -0.000786250 0.000786344 7 1 0.001345892 -0.000328862 0.000148631 8 1 0.000968344 0.000135188 -0.000058126 9 6 -0.010326603 -0.000799557 -0.000722409 10 1 -0.000932233 0.000141508 -0.000000274 11 1 -0.001346741 -0.000326903 -0.000146358 12 6 -0.002919826 -0.000532871 -0.000289250 13 1 -0.000284919 -0.000263679 0.000001282 14 6 0.001062449 0.001649377 -0.000801231 15 1 -0.000077143 -0.000121138 -0.000239589 16 1 0.000082315 0.000256574 -0.000277869 ------------------------------------------------------------------- Cartesian Forces: Max 0.010326603 RMS 0.002273741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000033681 Magnitude of corrector gradient = 0.0157435685 Magnitude of analytic gradient = 0.0157529412 Magnitude of difference = 0.0015898917 Angle between gradients (degrees)= 5.7868 Pt 16 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001178 at pt 72 Maximum DWI gradient std dev = 0.041109432 at pt 39 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.02621 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751027 -1.207690 0.228966 2 1 0 0.782867 -1.235437 1.311520 3 1 0 1.228154 -2.107168 -0.142913 4 6 0 1.450835 0.021712 -0.289129 5 1 0 1.918628 -0.063077 -1.254410 6 6 0 1.417324 1.187107 0.322980 7 1 0 1.856717 2.068355 -0.106358 8 1 0 0.947507 1.311154 1.278396 9 6 0 -1.416715 1.187821 -0.322987 10 1 0 -0.946955 1.311636 -1.278356 11 1 0 -1.855669 2.069280 0.106361 12 6 0 -1.450828 0.022438 0.289133 13 1 0 -1.918686 -0.062132 1.254405 14 6 0 -0.751632 -1.207311 -0.228965 15 1 0 -1.229211 -2.106550 0.142913 16 1 0 -0.783484 -1.235044 -1.311519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083377 0.000000 3 H 1.083976 1.753160 0.000000 4 C 1.506513 2.142121 2.145482 0.000000 5 H 2.207676 3.041115 2.427033 1.076005 0.000000 6 C 2.487537 2.692298 3.332430 1.316794 2.074229 7 H 3.473825 3.752143 4.222726 2.094491 2.421747 8 H 2.735778 2.552123 3.712655 2.091205 3.040837 9 C 3.277535 3.658135 4.229032 3.095772 3.681956 10 H 3.391485 4.023347 4.208153 2.896873 3.178361 11 H 4.189085 4.397208 5.197578 3.909210 4.543562 12 C 2.522896 2.759876 3.449468 2.958723 3.707165 13 H 3.080779 2.945895 4.004656 3.707183 4.584663 14 C 1.570887 2.174528 2.176396 2.522891 3.080763 15 H 2.176396 2.484539 2.473932 3.449465 4.004645 16 H 2.174527 3.055124 2.484538 2.759872 2.945874 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.071884 1.821417 0.000000 9 C 2.906724 3.396707 2.858178 0.000000 10 H 2.858251 3.131578 3.182133 1.071790 0.000000 11 H 3.396709 3.718475 3.131487 1.074240 1.821325 12 C 3.095786 3.909225 2.896799 1.316804 2.091158 13 H 3.681998 4.543601 3.178294 2.074253 3.040785 14 C 3.277537 4.189094 3.391442 2.487536 2.735776 15 H 4.229036 5.197588 4.208102 3.332432 3.712637 16 H 3.658135 4.397216 4.023321 2.692295 2.552136 11 12 13 14 15 11 H 0.000000 12 C 2.094484 0.000000 13 H 2.421754 1.076008 0.000000 14 C 3.473815 1.506514 2.207677 0.000000 15 H 4.222717 2.145480 2.427022 1.083976 0.000000 16 H 3.752135 2.142124 3.041113 1.083377 1.753159 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6534831 3.4038170 2.2380371 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 227.2180825038 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 -0.000115 0.000000 Rot= 1.000000 -0.000001 0.000016 0.000001 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=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) = -231.681614450 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001196528 0.001584655 0.000710870 2 1 -0.000075630 0.000244082 0.000329783 3 1 0.000125405 -0.000093261 0.000276113 4 6 0.002758890 -0.000305633 0.000443202 5 1 0.000199851 -0.000220304 0.000013826 6 6 0.009178461 -0.000892051 0.000233666 7 1 0.001029833 -0.000447823 0.000138382 8 1 0.000821809 0.000127902 0.000080314 9 6 -0.009219491 -0.000905416 -0.000165913 10 1 -0.000783963 0.000133218 -0.000140605 11 1 -0.001031383 -0.000445219 -0.000136052 12 6 -0.002756998 -0.000295344 -0.000451438 13 1 -0.000196229 -0.000217026 -0.000015170 14 6 0.001195364 0.001581774 -0.000710640 15 1 -0.000125176 -0.000093661 -0.000276474 16 1 0.000075786 0.000244109 -0.000329865 ------------------------------------------------------------------- Cartesian Forces: Max 0.009219491 RMS 0.002042535 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 = 0.000001082 at pt 74 Maximum DWI gradient std dev = 0.053726888 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750114 -1.207710 0.228797 2 1 0 0.783571 -1.235368 1.311878 3 1 0 1.229568 -2.106995 -0.142375 4 6 0 1.450980 0.021984 -0.288932 5 1 0 1.918258 -0.062859 -1.254446 6 6 0 1.417412 1.186846 0.322957 7 1 0 1.855057 2.068065 -0.106967 8 1 0 0.948482 1.311123 1.278463 9 6 0 -1.416819 1.187553 -0.322949 10 1 0 -0.947645 1.311601 -1.278450 11 1 0 -1.854052 2.068996 0.106941 12 6 0 -1.450976 0.022711 0.288923 13 1 0 -1.918324 -0.061887 1.254423 14 6 0 -0.750719 -1.207337 -0.228793 15 1 0 -1.230623 -2.106378 0.142386 16 1 0 -0.784193 -1.234987 -1.311875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083951 0.000000 3 H 1.084601 1.753140 0.000000 4 C 1.507118 2.142186 2.145473 0.000000 5 H 2.207998 3.041104 2.426826 1.075995 0.000000 6 C 2.487579 2.691996 3.331847 1.316221 2.073839 7 H 3.473375 3.751516 4.221802 2.093522 2.421061 8 H 2.735995 2.552044 3.712320 2.090720 3.040382 9 C 3.276782 3.658541 4.229659 3.095799 3.681569 10 H 3.391328 4.024172 4.209242 2.897526 3.178540 11 H 4.187282 4.396334 5.197092 3.907711 4.541861 12 C 2.522370 2.760870 3.450650 2.958930 3.706892 13 H 3.079834 2.946285 4.005339 3.706911 4.584080 14 C 1.569041 2.174512 2.176784 2.522365 3.079811 15 H 2.176785 2.486634 2.476617 3.450646 4.005317 16 H 2.174514 3.056463 2.486637 2.760867 2.946257 6 7 8 9 10 6 C 0.000000 7 H 1.073739 0.000000 8 H 1.071603 1.820510 0.000000 9 C 2.906898 3.395161 2.859098 0.000000 10 H 2.858944 3.130455 3.183253 1.071678 0.000000 11 H 3.395192 3.715273 3.130660 1.073741 1.820585 12 C 3.095806 3.907692 2.897688 1.316210 2.090750 13 H 3.681589 4.541859 3.178728 2.073816 3.040417 14 C 3.276787 4.187263 3.391423 2.487579 2.735984 15 H 4.229659 5.197074 4.209333 3.331845 3.712335 16 H 3.658554 4.396316 4.024263 2.692005 2.552047 11 12 13 14 15 11 H 0.000000 12 C 2.093530 0.000000 13 H 2.421055 1.075994 0.000000 14 C 3.473387 1.507119 2.208006 0.000000 15 H 4.221809 2.145472 2.426830 1.084600 0.000000 16 H 3.751525 2.142185 3.041102 1.083951 1.753139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6543766 3.4043135 2.2383997 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 227.2394634635 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000005 0.000005 -0.000001 Rot= 1.000000 0.000001 -0.000006 0.000001 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=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) = -231.681615658 A.U. after 8 cycles NFock= 8 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028550 0.001372715 0.001172703 2 1 -0.000268072 0.000264346 -0.000022194 3 1 -0.000246718 0.000172283 0.000324198 4 6 0.002470390 -0.001049808 0.000100222 5 1 0.000196383 -0.000213293 -0.000002455 6 6 0.009093554 -0.000515611 0.000483111 7 1 0.001290776 -0.000146771 0.000025995 8 1 0.000670582 0.000112127 0.000265606 9 6 -0.009056835 -0.000493623 -0.000538469 10 1 -0.000704293 0.000108854 -0.000218550 11 1 -0.001289249 -0.000148285 -0.000027581 12 6 -0.002474061 -0.001057541 -0.000091760 13 1 -0.000199822 -0.000217008 0.000002340 14 6 -0.000026125 0.001375331 -0.001171789 15 1 0.000246579 0.000172036 -0.000323872 16 1 0.000268362 0.000264249 0.000022495 ------------------------------------------------------------------- Cartesian Forces: Max 0.009093554 RMS 0.002000253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000032046 Magnitude of corrector gradient = 0.0139376956 Magnitude of analytic gradient = 0.0138581606 Magnitude of difference = 0.0016171066 Angle between gradients (degrees)= 6.6624 Pt 17 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 35 Maximum DWI gradient std dev = 0.036411052 at pt 39 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 5.34043 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749415 -1.203236 0.232550 2 1 0 0.776359 -1.225056 1.315485 3 1 0 1.225823 -2.106340 -0.131781 4 6 0 1.458990 0.019703 -0.288393 5 1 0 1.925896 -0.072053 -1.253502 6 6 0 1.445072 1.184877 0.324638 7 1 0 1.899964 2.058694 -0.103651 8 1 0 0.975362 1.315849 1.279687 9 6 0 -1.444469 1.185604 -0.324657 10 1 0 -0.974834 1.316345 -1.279673 11 1 0 -1.898917 2.059639 0.103650 12 6 0 -1.458980 0.020431 0.288402 13 1 0 -1.925940 -0.071111 1.253503 14 6 0 -0.750016 -1.202859 -0.232542 15 1 0 -1.226870 -2.105728 0.131787 16 1 0 -0.776973 -1.224664 -1.315479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083490 0.000000 3 H 1.084112 1.753071 0.000000 4 C 1.506804 2.141923 2.144517 0.000000 5 H 2.207268 3.041471 2.426249 1.076037 0.000000 6 C 2.489077 2.690117 3.329940 1.316675 2.074028 7 H 3.475196 3.749594 4.219333 2.094296 2.421346 8 H 2.737396 2.548938 3.710304 2.091115 3.040860 9 C 3.290922 3.665164 4.243178 3.129012 3.715349 10 H 3.407073 4.032399 4.227922 2.930429 3.215986 11 H 4.204359 4.406231 5.212946 3.948490 4.584230 12 C 2.525370 2.757332 3.450779 2.974431 3.720673 13 H 3.079217 2.939022 3.999348 3.720677 4.595836 14 C 1.569907 2.174099 2.174942 2.525369 3.079219 15 H 2.174937 2.487901 2.466814 3.450776 3.999349 16 H 2.174101 3.055293 2.487908 2.757333 2.939022 6 7 8 9 10 6 C 0.000000 7 H 1.074205 0.000000 8 H 1.072333 1.822178 0.000000 9 C 2.961593 3.463577 2.906281 0.000000 10 H 2.906379 3.193521 3.217699 1.072243 0.000000 11 H 3.463568 3.804533 3.193394 1.074200 1.822086 12 C 3.129020 3.948510 2.930319 1.316693 2.091088 13 H 3.715375 4.584264 3.215881 2.074062 3.040825 14 C 3.290919 4.204372 3.407002 2.489078 2.737411 15 H 4.243176 5.212959 4.227847 3.329948 3.710300 16 H 3.665154 4.406241 4.032340 2.690106 2.548952 11 12 13 14 15 11 H 0.000000 12 C 2.094289 0.000000 13 H 2.421360 1.076035 0.000000 14 C 3.475182 1.506802 2.207257 0.000000 15 H 4.219327 2.144518 2.426234 1.084111 0.000000 16 H 3.749577 2.141922 3.041460 1.083492 1.753072 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6728146 3.3375471 2.2144816 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 226.6942068530 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000005 -0.000119 0.000001 Rot= 1.000000 0.000000 0.000120 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682945099 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001485164 0.001444068 0.000697891 2 1 -0.000076560 0.000240793 0.000277287 3 1 0.000157142 -0.000063126 0.000302157 4 6 0.002497066 -0.000277650 0.000438627 5 1 0.000173592 -0.000207080 -0.000003137 6 6 0.007962817 -0.000823790 0.000241749 7 1 0.000806467 -0.000418852 0.000082718 8 1 0.000860612 0.000103985 -0.000053683 9 6 -0.008003009 -0.000846803 -0.000170247 10 1 -0.000823592 0.000107665 -0.000002836 11 1 -0.000809261 -0.000414695 -0.000080046 12 6 -0.002492976 -0.000259803 -0.000456880 13 1 -0.000171706 -0.000201866 0.000005357 14 6 0.001485226 0.001440324 -0.000700447 15 1 -0.000157919 -0.000063555 -0.000302243 16 1 0.000077263 0.000240386 -0.000276267 ------------------------------------------------------------------- Cartesian Forces: Max 0.008003009 RMS 0.001798480 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 = 0.000002990 at pt 21 Maximum DWI gradient std dev = 0.053658108 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748549 -1.203232 0.232322 2 1 0 0.776834 -1.224971 1.315686 3 1 0 1.227056 -2.106163 -0.131323 4 6 0 1.459077 0.019908 -0.288304 5 1 0 1.925576 -0.071941 -1.253620 6 6 0 1.445045 1.184665 0.324560 7 1 0 1.898448 2.058381 -0.104309 8 1 0 0.976903 1.315815 1.279667 9 6 0 -1.444454 1.185384 -0.324560 10 1 0 -0.976159 1.316310 -1.279680 11 1 0 -1.897428 2.059330 0.104298 12 6 0 -1.459070 0.020641 0.288300 13 1 0 -1.925626 -0.070968 1.253610 14 6 0 -0.749150 -1.202858 -0.232317 15 1 0 -1.228111 -2.105548 0.131329 16 1 0 -0.777444 -1.224586 -1.315679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083951 0.000000 3 H 1.084661 1.753007 0.000000 4 C 1.507307 2.141953 2.144447 0.000000 5 H 2.207541 3.041450 2.426013 1.076054 0.000000 6 C 2.489110 2.689830 3.329399 1.316229 2.073794 7 H 3.474725 3.748974 4.218403 2.093388 2.420729 8 H 2.737640 2.548905 3.709905 2.090550 3.040295 9 C 3.290117 3.665288 4.243652 3.128920 3.714986 10 H 3.407178 4.033239 4.229208 2.931529 3.216829 11 H 4.202606 4.405198 5.212413 3.947088 4.582752 12 C 2.524793 2.757959 3.451760 2.974568 3.720473 13 H 3.078353 2.939194 3.999932 3.720480 4.595428 14 C 1.568117 2.173805 2.175213 2.524789 3.078343 15 H 2.175215 2.489563 2.469176 3.451759 3.999923 16 H 2.173803 3.056119 2.489558 2.757951 2.939177 6 7 8 9 10 6 C 0.000000 7 H 1.073724 0.000000 8 H 1.071722 1.821000 0.000000 9 C 2.961513 3.462027 2.907495 0.000000 10 H 2.907429 3.193045 3.219427 1.071773 0.000000 11 H 3.462034 3.801604 3.193131 1.073725 1.821047 12 C 3.128921 3.947082 2.931595 1.316221 2.090579 13 H 3.714992 4.582752 3.216911 2.073781 3.040327 14 C 3.290117 4.202600 3.407208 2.489108 2.737647 15 H 4.243655 5.212409 4.229243 3.329396 3.709925 16 H 3.665287 4.405189 4.033261 2.689828 2.548909 11 12 13 14 15 11 H 0.000000 12 C 2.093387 0.000000 13 H 2.420720 1.076053 0.000000 14 C 3.474726 1.507308 2.207543 0.000000 15 H 4.218404 2.144450 2.426016 1.084662 0.000000 16 H 3.748974 2.141951 3.041447 1.083950 1.753006 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736885 3.3382253 2.2149134 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 226.7188025382 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000004 0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000034 0.000001 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=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682946630 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344164 0.001240435 0.001141518 2 1 -0.000223260 0.000259205 0.000003074 3 1 -0.000178406 0.000165400 0.000339625 4 6 0.002223072 -0.000862531 0.000161775 5 1 0.000147463 -0.000186527 -0.000005487 6 6 0.008072664 -0.000603113 0.000209360 7 1 0.001049934 -0.000129037 -0.000035056 8 1 0.000566021 0.000113122 0.000331540 9 6 -0.008051014 -0.000584528 -0.000245658 10 1 -0.000586773 0.000109303 -0.000298870 11 1 -0.001049413 -0.000129412 0.000033511 12 6 -0.002224095 -0.000870214 -0.000157678 13 1 -0.000149213 -0.000187883 0.000006057 14 6 0.000345207 0.001240637 -0.001140343 15 1 0.000178756 0.000166094 -0.000339562 16 1 0.000223221 0.000259050 -0.000003807 ------------------------------------------------------------------- Cartesian Forces: Max 0.008072664 RMS 0.001779406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028858 Magnitude of corrector gradient = 0.0123651558 Magnitude of analytic gradient = 0.0123280872 Magnitude of difference = 0.0015372482 Angle between gradients (degrees)= 7.1363 Pt 18 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001631 at pt 20 Maximum DWI gradient std dev = 0.034455019 at pt 39 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 5.65465 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745659 -1.198759 0.236456 2 1 0 0.769516 -1.213377 1.320304 3 1 0 1.225520 -2.105346 -0.118076 4 6 0 1.467193 0.017896 -0.287435 5 1 0 1.932327 -0.081587 -1.252774 6 6 0 1.472693 1.182328 0.325860 7 1 0 1.938949 2.048698 -0.103643 8 1 0 1.005815 1.321242 1.280521 9 6 0 -1.472114 1.183055 -0.325861 10 1 0 -1.005006 1.321727 -1.280551 11 1 0 -1.937955 2.049669 0.103609 12 6 0 -1.467182 0.018633 0.287429 13 1 0 -1.932360 -0.080594 1.252769 14 6 0 -0.746257 -1.198390 -0.236447 15 1 0 -1.226570 -2.104733 0.118096 16 1 0 -0.770126 -1.213006 -1.320294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084208 0.000000 3 H 1.085292 1.752850 0.000000 4 C 1.508418 2.141871 2.143652 0.000000 5 H 2.207728 3.042007 2.425431 1.076162 0.000000 6 C 2.491215 2.687523 3.326706 1.316079 2.073844 7 H 3.476433 3.746509 4.214886 2.092961 2.420466 8 H 2.740102 2.545921 3.707539 2.090470 3.040384 9 C 3.302689 3.671192 4.258401 3.162056 3.748161 10 H 3.423301 4.042292 4.251049 2.966145 3.255455 11 H 4.215652 4.411147 5.226937 3.984476 4.621808 12 C 2.526125 2.754541 3.453457 2.990154 3.733488 13 H 3.074894 2.930511 3.993876 3.733482 4.605818 14 C 1.565071 2.172846 2.173587 2.526125 3.074895 15 H 2.173588 2.494830 2.463437 3.453457 3.993875 16 H 2.172850 3.056674 2.494835 2.754544 2.930516 6 7 8 9 10 6 C 0.000000 7 H 1.073529 0.000000 8 H 1.071750 1.820945 0.000000 9 C 3.016062 3.526198 2.956297 0.000000 10 H 2.956177 3.252763 3.256146 1.071846 0.000000 11 H 3.526216 3.882440 3.252923 1.073533 1.821042 12 C 3.162045 3.984448 2.966266 1.316065 2.090508 13 H 3.748136 4.621771 3.255578 2.073815 3.040428 14 C 3.302688 4.215631 3.423374 2.491213 2.740090 15 H 4.258399 5.226917 4.251127 3.326701 3.707550 16 H 3.671197 4.411127 4.042353 2.687525 2.545902 11 12 13 14 15 11 H 0.000000 12 C 2.092970 0.000000 13 H 2.420459 1.076159 0.000000 14 C 3.476445 1.508418 2.207731 0.000000 15 H 4.214895 2.143654 2.425441 1.085292 0.000000 16 H 3.746514 2.141867 3.042006 1.084209 1.752850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6934571 3.2749415 2.1921215 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 226.2204726112 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000002 -0.000059 -0.000001 Rot= 1.000000 0.000002 0.000113 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=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) = -231.684112423 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722850 0.001126394 0.001243505 2 1 -0.000362319 0.000242297 -0.000125601 3 1 -0.000415383 0.000404465 0.000415470 4 6 0.001784705 -0.001138858 0.000239034 5 1 0.000055435 -0.000127372 0.000012995 6 6 0.006945567 -0.000525760 -0.000074192 7 1 0.001049299 -0.000035403 -0.000091150 8 1 0.000464109 0.000050925 0.000475568 9 6 -0.006903590 -0.000498489 0.000003418 10 1 -0.000503847 0.000045993 -0.000415214 11 1 -0.001046672 -0.000038187 0.000088413 12 6 -0.001788471 -0.001150589 -0.000227821 13 1 -0.000059622 -0.000131532 -0.000011812 14 6 -0.000720147 0.001129511 -0.001243779 15 1 0.000415287 0.000404618 -0.000415022 16 1 0.000362798 0.000241986 0.000126188 ------------------------------------------------------------------- Cartesian Forces: Max 0.006945567 RMS 0.001559787 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 = 0.000002357 at pt 73 Maximum DWI gradient std dev = 0.112448622 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747557 -1.198420 0.236607 2 1 0 0.768285 -1.213610 1.319741 3 1 0 1.223126 -2.105143 -0.119031 4 6 0 1.467059 0.017469 -0.287453 5 1 0 1.931632 -0.081113 -1.252996 6 6 0 1.472590 1.182441 0.325977 7 1 0 1.941322 2.048707 -0.102653 8 1 0 1.005190 1.320374 1.281476 9 6 0 -1.471997 1.183177 -0.325997 10 1 0 -1.004678 1.320857 -1.281487 11 1 0 -1.940277 2.049676 0.102645 12 6 0 -1.467043 0.018205 0.287464 13 1 0 -1.931651 -0.080152 1.253015 14 6 0 -0.748154 -1.198043 -0.236600 15 1 0 -1.224177 -2.104529 0.119037 16 1 0 -0.768889 -1.213222 -1.319734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083438 0.000000 3 H 1.083877 1.752648 0.000000 4 C 1.506887 2.141707 2.143210 0.000000 5 H 2.206656 3.042186 2.425810 1.076021 0.000000 6 C 2.490414 2.687875 3.326932 1.316620 2.073752 7 H 3.476206 3.747256 4.215512 2.094040 2.420643 8 H 2.739060 2.545322 3.707166 2.091034 3.040726 9 C 3.303778 3.670410 4.256709 3.162027 3.747326 10 H 3.423696 4.041448 4.248751 2.965874 3.253959 11 H 4.218119 4.412105 5.226737 3.986475 4.622738 12 C 2.527294 2.753117 3.451210 2.989896 3.732810 13 H 3.075998 2.928965 3.991956 3.732801 4.604894 14 C 1.568782 2.173023 2.173154 2.527296 3.076012 15 H 2.173152 2.491050 2.458855 3.451211 3.991969 16 H 2.173022 3.054461 2.491051 2.753119 2.928983 6 7 8 9 10 6 C 0.000000 7 H 1.074174 0.000000 8 H 1.072598 1.822808 0.000000 9 C 3.015902 3.528424 2.956222 0.000000 10 H 2.956342 3.255508 3.257046 1.072522 0.000000 11 H 3.528405 3.887025 3.255350 1.074170 1.822730 12 C 3.162020 3.986487 2.965744 1.316632 2.091002 13 H 3.747319 4.622748 3.253816 2.073780 3.040691 14 C 3.303772 4.218129 3.423624 2.490412 2.739060 15 H 4.256707 5.226748 4.248682 3.326933 3.707143 16 H 3.670395 4.412109 4.041381 2.687862 2.545312 11 12 13 14 15 11 H 0.000000 12 C 2.094035 0.000000 13 H 2.420660 1.076022 0.000000 14 C 3.476194 1.506885 2.206649 0.000000 15 H 4.215505 2.143210 2.425804 1.083878 0.000000 16 H 3.747241 2.141708 3.042186 1.083438 1.752649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6940116 3.2738138 2.1918514 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 226.2073050861 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000005 -0.000019 0.000001 Rot= 1.000000 -0.000001 0.000010 -0.000001 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) = -231.684113552 A.U. after 8 cycles NFock= 8 Conv=0.95D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001773708 0.001438012 0.000803180 2 1 0.000001435 0.000243727 0.000352568 3 1 0.000298258 -0.000253254 0.000242537 4 6 0.002187198 -0.000121001 0.000460227 5 1 0.000158074 -0.000209566 -0.000058191 6 6 0.006979646 -0.000815478 0.000139119 7 1 0.000623266 -0.000383080 0.000064840 8 1 0.000813171 0.000099018 -0.000089169 9 6 -0.007013849 -0.000833088 -0.000082432 10 1 -0.000781045 0.000103912 0.000041341 11 1 -0.000625727 -0.000379787 -0.000062206 12 6 -0.002185307 -0.000108756 -0.000470565 13 1 -0.000155147 -0.000205386 0.000057967 14 6 0.001773410 0.001434066 -0.000803686 15 1 -0.000298346 -0.000253050 -0.000242895 16 1 -0.000001329 0.000243709 -0.000352635 ------------------------------------------------------------------- Cartesian Forces: Max 0.007013849 RMS 0.001609440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000112492 Magnitude of corrector gradient = 0.0106920229 Magnitude of analytic gradient = 0.0111505253 Magnitude of difference = 0.0028848175 Angle between gradients (degrees)= 14.9881 Pt 19 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000945 at pt 32 Maximum DWI gradient std dev = 0.045184996 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745876 -1.198619 0.236329 2 1 0 0.769550 -1.213303 1.320206 3 1 0 1.225602 -2.105132 -0.118004 4 6 0 1.467117 0.017849 -0.287504 5 1 0 1.931553 -0.081220 -1.253217 6 6 0 1.472691 1.182227 0.325740 7 1 0 1.938697 2.048621 -0.103886 8 1 0 1.006731 1.320655 1.281068 9 6 0 -1.472109 1.182958 -0.325741 10 1 0 -1.005990 1.321152 -1.281090 11 1 0 -1.937687 2.049592 0.103870 12 6 0 -1.467105 0.018587 0.287502 13 1 0 -1.931579 -0.080232 1.253221 14 6 0 -0.746475 -1.198246 -0.236324 15 1 0 -1.226655 -2.104517 0.118014 16 1 0 -0.770160 -1.212922 -1.320201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084235 0.000000 3 H 1.085106 1.752652 0.000000 4 C 1.508106 2.141744 2.143387 0.000000 5 H 2.207523 3.042099 2.425550 1.076158 0.000000 6 C 2.490920 2.687365 3.326362 1.316007 2.073634 7 H 3.476080 3.746343 4.214541 2.092877 2.420173 8 H 2.739756 2.545335 3.706928 2.090377 3.040255 9 C 3.302618 3.671000 4.258208 3.161959 3.747435 10 H 3.423571 4.042616 4.251140 2.966828 3.255239 11 H 4.215439 4.410792 5.226601 3.984199 4.620937 12 C 2.526162 2.754388 3.453301 2.990032 3.732915 13 H 3.074674 2.929920 3.993528 3.732906 4.604999 14 C 1.565412 2.172865 2.173829 2.526162 3.074679 15 H 2.173828 2.494867 2.463589 3.453301 3.993530 16 H 2.172868 3.056543 2.494871 2.754391 2.929930 6 7 8 9 10 6 C 0.000000 7 H 1.073489 0.000000 8 H 1.071882 1.821151 0.000000 9 C 3.016003 3.525930 2.957270 0.000000 10 H 2.957205 3.253644 3.258174 1.071940 0.000000 11 H 3.525936 3.881947 3.253728 1.073491 1.821208 12 C 3.161949 3.984182 2.966887 1.315999 2.090402 13 H 3.747409 4.620907 3.255292 2.073616 3.040283 14 C 3.302615 4.215428 3.423605 2.490918 2.739754 15 H 4.258204 5.226590 4.251177 3.326358 3.706939 16 H 3.671000 4.410781 4.042642 2.687364 2.545325 11 12 13 14 15 11 H 0.000000 12 C 2.092880 0.000000 13 H 2.420164 1.076157 0.000000 14 C 3.476085 1.508106 2.207525 0.000000 15 H 4.214544 2.143388 2.425559 1.085106 0.000000 16 H 3.746344 2.141741 3.042101 1.084235 1.752652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6942099 3.2749258 2.1923288 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 226.2298124146 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000003 0.000017 -0.000001 Rot= 1.000000 0.000000 -0.000072 0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684114052 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493979 0.001095743 0.001395203 2 1 -0.000337593 0.000256702 -0.000133279 3 1 -0.000380871 0.000297439 0.000351682 4 6 0.001791320 -0.001078895 0.000093114 5 1 0.000063073 -0.000154623 0.000006265 6 6 0.006951867 -0.000496390 0.000121133 7 1 0.001040895 -0.000004337 -0.000093394 8 1 0.000479820 0.000081488 0.000374879 9 6 -0.006927008 -0.000477539 -0.000163304 10 1 -0.000503599 0.000078037 -0.000338508 11 1 -0.001039419 -0.000005675 0.000091600 12 6 -0.001793238 -0.001086113 -0.000086481 13 1 -0.000065644 -0.000157227 -0.000005826 14 6 -0.000492387 0.001097402 -0.001395191 15 1 0.000380811 0.000297575 -0.000351475 16 1 0.000337993 0.000256413 0.000133581 ------------------------------------------------------------------- Cartesian Forces: Max 0.006951867 RMS 0.001557883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000099935 Magnitude of corrector gradient = 0.0108977108 Magnitude of analytic gradient = 0.0107933334 Magnitude of difference = 0.0027316099 Angle between gradients (degrees)= 14.4588 Pt 19 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002221 at pt 73 Maximum DWI gradient std dev = 0.123216184 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747436 -1.198405 0.236601 2 1 0 0.768379 -1.213617 1.319786 3 1 0 1.223220 -2.105085 -0.118951 4 6 0 1.466999 0.017467 -0.287442 5 1 0 1.931280 -0.080940 -1.253194 6 6 0 1.472628 1.182420 0.325992 7 1 0 1.940917 2.048801 -0.102814 8 1 0 1.005618 1.320190 1.281851 9 6 0 -1.472038 1.183155 -0.326007 10 1 0 -1.005053 1.320674 -1.281864 11 1 0 -1.939882 2.049772 0.102803 12 6 0 -1.466984 0.018203 0.287450 13 1 0 -1.931301 -0.079973 1.253209 14 6 0 -0.748034 -1.198029 -0.236595 15 1 0 -1.224272 -2.104471 0.118957 16 1 0 -0.768983 -1.213230 -1.319779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083494 0.000000 3 H 1.083908 1.752586 0.000000 4 C 1.506896 2.141686 2.143139 0.000000 5 H 2.206740 3.042289 2.425906 1.076066 0.000000 6 C 2.490425 2.687859 3.326840 1.316605 2.073709 7 H 3.476197 3.747266 4.215462 2.094040 2.420592 8 H 2.739073 2.545171 3.707034 2.091086 3.040801 9 C 3.303698 3.670506 4.256737 3.162002 3.747023 10 H 3.423845 4.041816 4.248929 2.966188 3.253828 11 H 4.217847 4.411964 5.226588 3.986150 4.622181 12 C 2.527128 2.753169 3.451190 2.989775 3.732507 13 H 3.075714 2.928797 3.991855 3.732498 4.604518 14 C 1.568549 2.173033 2.173116 2.527130 3.075725 15 H 2.173115 2.491238 2.459028 3.451191 3.991865 16 H 2.173032 3.054633 2.491238 2.753171 2.928811 6 7 8 9 10 6 C 0.000000 7 H 1.074144 0.000000 8 H 1.072728 1.822897 0.000000 9 C 3.015984 3.528091 2.956817 0.000000 10 H 2.956894 3.255622 3.258134 1.072683 0.000000 11 H 3.528078 3.886243 3.255521 1.074142 1.822853 12 C 3.161994 3.986154 2.966103 1.316613 2.091067 13 H 3.747012 4.622180 3.253732 2.073726 3.040780 14 C 3.303692 4.217850 3.423799 2.490424 2.739071 15 H 4.256734 5.226593 4.248886 3.326840 3.707017 16 H 3.670493 4.411962 4.041770 2.687849 2.545160 11 12 13 14 15 11 H 0.000000 12 C 2.094039 0.000000 13 H 2.420603 1.076067 0.000000 14 C 3.476191 1.506894 2.206737 0.000000 15 H 4.215459 2.143139 2.425905 1.083908 0.000000 16 H 3.747256 2.141686 3.042290 1.083494 1.752587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6940068 3.2739415 2.1919636 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 226.2094352872 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000003 -0.000010 0.000000 Rot= 1.000000 0.000000 0.000060 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684114761 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001627546 0.001410083 0.000857317 2 1 -0.000025332 0.000250876 0.000319482 3 1 0.000271439 -0.000247207 0.000237243 4 6 0.002181471 -0.000103682 0.000400217 5 1 0.000138504 -0.000220207 -0.000033042 6 6 0.006925731 -0.000816635 0.000252232 7 1 0.000648198 -0.000372589 0.000064756 8 1 0.000841109 0.000097337 -0.000179189 9 6 -0.006946295 -0.000826552 -0.000217977 10 1 -0.000822009 0.000100587 0.000150824 11 1 -0.000649501 -0.000370880 -0.000063354 12 6 -0.002180755 -0.000094893 -0.000406817 13 1 -0.000136689 -0.000217760 0.000032789 14 6 0.001627820 0.001407912 -0.000857450 15 1 -0.000271575 -0.000247195 -0.000237366 16 1 0.000025430 0.000250805 -0.000319665 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946295 RMS 0.001592372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000091958 Magnitude of corrector gradient = 0.0106942282 Magnitude of analytic gradient = 0.0110322792 Magnitude of difference = 0.0025711716 Angle between gradients (degrees)= 13.4760 Pt 19 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000889 at pt 33 Maximum DWI gradient std dev = 0.059697378 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745967 -1.198593 0.236339 2 1 0 0.769458 -1.213343 1.320174 3 1 0 1.225499 -2.105116 -0.118052 4 6 0 1.467102 0.017834 -0.287489 5 1 0 1.931369 -0.081101 -1.253313 6 6 0 1.472686 1.182217 0.325757 7 1 0 1.938655 2.048682 -0.103893 8 1 0 1.007036 1.320490 1.281326 9 6 0 -1.472102 1.182949 -0.325762 10 1 0 -1.006338 1.320985 -1.281346 11 1 0 -1.937637 2.049653 0.103880 12 6 0 -1.467089 0.018572 0.287489 13 1 0 -1.931392 -0.080118 1.253319 14 6 0 -0.746566 -1.198220 -0.236334 15 1 0 -1.226551 -2.104501 0.118061 16 1 0 -0.770068 -1.212961 -1.320168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084189 0.000000 3 H 1.085048 1.752634 0.000000 4 C 1.508020 2.141748 2.143361 0.000000 5 H 2.207494 3.042177 2.425635 1.076173 0.000000 6 C 2.490858 2.687397 3.326353 1.316013 2.073602 7 H 3.476069 3.746438 4.214598 2.092944 2.420164 8 H 2.739695 2.545243 3.706853 2.090395 3.040270 9 C 3.302655 3.670955 4.258118 3.161942 3.747237 10 H 3.423772 4.042793 4.251179 2.967130 3.255266 11 H 4.215493 4.410769 5.226547 3.984182 4.620746 12 C 2.526207 2.754305 3.453194 2.989996 3.732763 13 H 3.074652 2.929720 3.993400 3.732753 4.604794 14 C 1.565591 2.172849 2.173819 2.526208 3.074660 15 H 2.173819 2.494652 2.463392 3.453193 3.993404 16 H 2.172851 3.056394 2.494656 2.754308 2.929733 6 7 8 9 10 6 C 0.000000 7 H 1.073540 0.000000 8 H 1.071943 1.821266 0.000000 9 C 3.015999 3.525901 2.957663 0.000000 10 H 2.957634 3.254063 3.258982 1.071975 0.000000 11 H 3.525901 3.881856 3.254099 1.073541 1.821298 12 C 3.161932 3.984171 2.967154 1.316008 2.090410 13 H 3.747214 4.620723 3.255280 2.073592 3.040287 14 C 3.302651 4.215486 3.423786 2.490856 2.739694 15 H 4.258114 5.226541 4.251195 3.326350 3.706857 16 H 3.670953 4.410762 4.042801 2.687393 2.545234 11 12 13 14 15 11 H 0.000000 12 C 2.092945 0.000000 13 H 2.420160 1.076172 0.000000 14 C 3.476072 1.508021 2.207495 0.000000 15 H 4.214599 2.143363 2.425642 1.085048 0.000000 16 H 3.746436 2.141746 3.042178 1.084189 1.752634 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6942425 3.2748755 2.1923448 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 226.2295516374 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000002 0.000010 0.000000 Rot= 1.000000 0.000000 -0.000064 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=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) = -231.684114975 A.U. after 8 cycles NFock= 8 Conv=0.81D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384369 0.001096379 0.001374563 2 1 -0.000316213 0.000260517 -0.000103375 3 1 -0.000352110 0.000269987 0.000344589 4 6 0.001804836 -0.001039284 0.000067088 5 1 0.000057189 -0.000162800 0.000013974 6 6 0.006969516 -0.000479495 0.000164820 7 1 0.001016451 -0.000035400 -0.000079498 8 1 0.000487754 0.000087460 0.000329031 9 6 -0.006955571 -0.000467142 -0.000188821 10 1 -0.000501115 0.000085476 -0.000308331 11 1 -0.001015792 -0.000035745 0.000078594 12 6 -0.001805880 -0.001043362 -0.000063386 13 1 -0.000058772 -0.000164141 -0.000013695 14 6 -0.000383309 0.001097314 -0.001374738 15 1 0.000352030 0.000270007 -0.000344457 16 1 0.000316619 0.000260229 0.000103643 ------------------------------------------------------------------- Cartesian Forces: Max 0.006969516 RMS 0.001557758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000082555 Magnitude of corrector gradient = 0.0108644441 Magnitude of analytic gradient = 0.0107924660 Magnitude of difference = 0.0024648316 Angle between gradients (degrees)= 13.0648 Pt 19 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002047 at pt 73 Maximum DWI gradient std dev = 0.125759642 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747366 -1.198414 0.236592 2 1 0 0.768473 -1.213621 1.319818 3 1 0 1.223322 -2.105085 -0.118915 4 6 0 1.466988 0.017485 -0.287442 5 1 0 1.931156 -0.080875 -1.253266 6 6 0 1.472655 1.182408 0.326001 7 1 0 1.940680 2.048849 -0.102897 8 1 0 1.005792 1.320127 1.281972 9 6 0 -1.472066 1.183143 -0.326013 10 1 0 -1.005192 1.320613 -1.281987 11 1 0 -1.939650 2.049821 0.102886 12 6 0 -1.466974 0.018221 0.287449 13 1 0 -1.931179 -0.079903 1.253279 14 6 0 -0.747964 -1.198039 -0.236586 15 1 0 -1.224375 -2.104471 0.118922 16 1 0 -0.769078 -1.213235 -1.319811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083538 0.000000 3 H 1.083961 1.752583 0.000000 4 C 1.506943 2.141688 2.143146 0.000000 5 H 2.206792 3.042319 2.425944 1.076077 0.000000 6 C 2.490452 2.687843 3.326819 1.316583 2.073690 7 H 3.476201 3.747252 4.215451 2.094012 2.420571 8 H 2.739097 2.545119 3.707004 2.091086 3.040812 9 C 3.303667 3.670593 4.256812 3.162007 3.746926 10 H 3.423893 4.041982 4.249049 2.966301 3.253788 11 H 4.217697 4.411905 5.226550 3.985966 4.621920 12 C 2.527071 2.753260 3.451268 2.989754 3.732413 13 H 3.075601 2.928799 3.991886 3.732405 4.604389 14 C 1.568410 2.173067 2.173142 2.527073 3.075610 15 H 2.173142 2.491426 2.459225 3.451269 3.991894 16 H 2.173066 3.054784 2.491426 2.753262 2.928811 6 7 8 9 10 6 C 0.000000 7 H 1.074114 0.000000 8 H 1.072758 1.822887 0.000000 9 C 3.016041 3.527898 2.957053 0.000000 10 H 2.957102 3.255571 3.258519 1.072733 0.000000 11 H 3.527890 3.885783 3.255507 1.074114 1.822862 12 C 3.161998 3.985966 2.966244 1.316588 2.091076 13 H 3.746913 4.621914 3.253721 2.073700 3.040801 14 C 3.303662 4.217697 3.423864 2.490451 2.739095 15 H 4.256809 5.226552 4.249023 3.326818 3.706992 16 H 3.670582 4.411901 4.041951 2.687834 2.545107 11 12 13 14 15 11 H 0.000000 12 C 2.094012 0.000000 13 H 2.420579 1.076078 0.000000 14 C 3.476198 1.506943 2.206791 0.000000 15 H 4.215450 2.143146 2.425946 1.083961 0.000000 16 H 3.747245 2.141688 3.042321 1.083537 1.752584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939580 3.2739736 2.1919887 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 226.2095364720 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000001 -0.000008 0.000000 Rot= 1.000000 0.000000 0.000059 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=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) = -231.684115514 A.U. after 8 cycles NFock= 8 Conv=0.77D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001524214 0.001392978 0.000884033 2 1 -0.000045079 0.000252622 0.000291855 3 1 0.000242697 -0.000223713 0.000241153 4 6 0.002165581 -0.000130616 0.000377165 5 1 0.000131772 -0.000221948 -0.000027888 6 6 0.006898314 -0.000808197 0.000290736 7 1 0.000670319 -0.000359121 0.000061036 8 1 0.000845069 0.000095784 -0.000199206 9 6 -0.006910068 -0.000812563 -0.000271343 10 1 -0.000834381 0.000097840 0.000183555 11 1 -0.000670989 -0.000358224 -0.000060368 12 6 -0.002165454 -0.000124718 -0.000381205 13 1 -0.000130721 -0.000220534 0.000027697 14 6 0.001524811 0.001391529 -0.000883968 15 1 -0.000242823 -0.000223660 -0.000241192 16 1 0.000045167 0.000252542 -0.000292061 ------------------------------------------------------------------- Cartesian Forces: Max 0.006910068 RMS 0.001581346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000076047 Magnitude of corrector gradient = 0.0106947807 Magnitude of analytic gradient = 0.0109558840 Magnitude of difference = 0.0023399611 Angle between gradients (degrees)= 12.3322 Pt 19 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000846 at pt 33 Maximum DWI gradient std dev = 0.065814671 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746031 -1.198578 0.236347 2 1 0 0.769388 -1.213374 1.320147 3 1 0 1.225392 -2.105111 -0.118104 4 6 0 1.467097 0.017819 -0.287482 5 1 0 1.931303 -0.081053 -1.253345 6 6 0 1.472682 1.182219 0.325770 7 1 0 1.938703 2.048713 -0.103866 8 1 0 1.007127 1.320418 1.281435 9 6 0 -1.472097 1.182952 -0.325776 10 1 0 -1.006458 1.320912 -1.281455 11 1 0 -1.937681 2.049684 0.103853 12 6 0 -1.467084 0.018557 0.287484 13 1 0 -1.931325 -0.080073 1.253354 14 6 0 -0.746629 -1.198205 -0.236342 15 1 0 -1.226444 -2.104496 0.118113 16 1 0 -0.769997 -1.212990 -1.320142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084153 0.000000 3 H 1.085000 1.752628 0.000000 4 C 1.507964 2.141753 2.143348 0.000000 5 H 2.207468 3.042213 2.425674 1.076175 0.000000 6 C 2.490826 2.687429 3.326366 1.316030 2.073594 7 H 3.476077 3.746508 4.214649 2.093002 2.420178 8 H 2.739657 2.545215 3.706831 2.090416 3.040285 9 C 3.302689 3.670925 4.258043 3.161939 3.747162 10 H 3.423853 4.042841 4.251137 2.967238 3.255263 11 H 4.215575 4.410798 5.226530 3.984235 4.620721 12 C 2.526244 2.754242 3.453099 2.989984 3.732708 13 H 3.074670 2.929622 3.993312 3.732698 4.604719 14 C 1.565717 2.172831 2.173782 2.526245 3.074678 15 H 2.173781 2.494460 2.463188 3.453099 3.993318 16 H 2.172834 3.056278 2.494464 2.754245 2.929637 6 7 8 9 10 6 C 0.000000 7 H 1.073580 0.000000 8 H 1.071978 1.821348 0.000000 9 C 3.015997 3.525953 2.957800 0.000000 10 H 2.957793 3.254287 3.259284 1.071995 0.000000 11 H 3.525950 3.881946 3.254293 1.073581 1.821363 12 C 3.161930 3.984228 2.967238 1.316028 2.090424 13 H 3.747140 4.620703 3.255252 2.073590 3.040294 14 C 3.302685 4.215571 3.423853 2.490824 2.739657 15 H 4.258039 5.226526 4.251140 3.326364 3.706832 16 H 3.670921 4.410793 4.042837 2.687423 2.545205 11 12 13 14 15 11 H 0.000000 12 C 2.093003 0.000000 13 H 2.420177 1.076175 0.000000 14 C 3.476078 1.507964 2.207468 0.000000 15 H 4.214650 2.143350 2.425679 1.085000 0.000000 16 H 3.746504 2.141752 3.042214 1.084153 1.752628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6942463 3.2748344 2.1923408 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 226.2289838937 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000001 0.000007 0.000000 Rot= 1.000000 0.000000 -0.000059 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=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) = -231.684115624 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299501 0.001104079 0.001352980 2 1 -0.000299692 0.000262049 -0.000080336 3 1 -0.000325559 0.000248039 0.000340500 4 6 0.001817330 -0.001001696 0.000066500 5 1 0.000056747 -0.000167266 0.000015876 6 6 0.006980868 -0.000479119 0.000177967 7 1 0.000995990 -0.000059158 -0.000069292 8 1 0.000496396 0.000090571 0.000303101 9 6 -0.006973975 -0.000471299 -0.000190068 10 1 -0.000503047 0.000089557 -0.000292492 11 1 -0.000995818 -0.000058918 0.000068939 12 6 -0.001817908 -0.001003321 -0.000064893 13 1 -0.000057689 -0.000167793 -0.000015659 14 6 -0.000298710 0.001104506 -0.001353313 15 1 0.000325469 0.000248004 -0.000340425 16 1 0.000300097 0.000261764 0.000080615 ------------------------------------------------------------------- Cartesian Forces: Max 0.006980868 RMS 0.001557560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000068978 Magnitude of corrector gradient = 0.0108377824 Magnitude of analytic gradient = 0.0107910894 Magnitude of difference = 0.0022542511 Angle between gradients (degrees)= 11.9624 Pt 19 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001885 at pt 73 Maximum DWI gradient std dev = 0.125113649 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747310 -1.198423 0.236585 2 1 0 0.768542 -1.213619 1.319840 3 1 0 1.223418 -2.105086 -0.118884 4 6 0 1.466988 0.017501 -0.287444 5 1 0 1.931115 -0.080853 -1.253294 6 6 0 1.472672 1.182399 0.326000 7 1 0 1.940525 2.048869 -0.102954 8 1 0 1.005869 1.320110 1.282001 9 6 0 -1.472084 1.183133 -0.326011 10 1 0 -1.005247 1.320598 -1.282017 11 1 0 -1.939498 2.049841 0.102942 12 6 0 -1.466974 0.018237 0.287449 13 1 0 -1.931138 -0.079879 1.253306 14 6 0 -0.747909 -1.198048 -0.236579 15 1 0 -1.224470 -2.104472 0.118891 16 1 0 -0.769147 -1.213234 -1.319834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083570 0.000000 3 H 1.084008 1.752584 0.000000 4 C 1.506988 2.141692 2.143155 0.000000 5 H 2.206829 3.042327 2.425951 1.076083 0.000000 6 C 2.490474 2.687828 3.326801 1.316561 2.073680 7 H 3.476198 3.747228 4.215428 2.093975 2.420555 8 H 2.739116 2.545101 3.706990 2.091071 3.040806 9 C 3.303640 3.670647 4.256878 3.162014 3.746902 10 H 3.423898 4.042060 4.249133 2.966342 3.253784 11 H 4.217584 4.411858 5.226533 3.985844 4.621782 12 C 2.527035 2.753331 3.451350 2.989755 3.732387 13 H 3.075541 2.928834 3.991941 3.732379 4.604350 14 C 1.568300 2.173087 2.173177 2.527037 3.075549 15 H 2.173176 2.491585 2.459409 3.451351 3.991947 16 H 2.173087 3.054893 2.491585 2.753332 2.928844 6 7 8 9 10 6 C 0.000000 7 H 1.074085 0.000000 8 H 1.072757 1.822847 0.000000 9 C 3.016075 3.527769 2.957146 0.000000 10 H 2.957178 3.255478 3.258647 1.072745 0.000000 11 H 3.527763 3.885482 3.255437 1.074085 1.822836 12 C 3.162005 3.985841 2.966304 1.316564 2.091066 13 H 3.746887 4.621773 3.253737 2.073686 3.040801 14 C 3.303635 4.217582 3.423879 2.490473 2.739114 15 H 4.256876 5.226533 4.249117 3.326800 3.706980 16 H 3.670638 4.411851 4.042037 2.687821 2.545089 11 12 13 14 15 11 H 0.000000 12 C 2.093975 0.000000 13 H 2.420560 1.076083 0.000000 14 C 3.476196 1.506988 2.206829 0.000000 15 H 4.215427 2.143155 2.425954 1.084008 0.000000 16 H 3.747221 2.141691 3.042329 1.083569 1.752585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939407 3.2739943 2.1920005 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 226.2097916546 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000001 -0.000006 0.000000 Rot= 1.000000 0.000000 0.000055 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=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) = -231.684116072 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001442153 0.001378972 0.000902665 2 1 -0.000059919 0.000253599 0.000271695 3 1 0.000217019 -0.000202221 0.000245481 4 6 0.002152108 -0.000163002 0.000361660 5 1 0.000127592 -0.000221430 -0.000025291 6 6 0.006880983 -0.000798533 0.000307459 7 1 0.000689802 -0.000344148 0.000055490 8 1 0.000842159 0.000094449 -0.000198333 9 6 -0.006887109 -0.000799145 -0.000297721 10 1 -0.000836842 0.000095726 0.000190822 11 1 -0.000690086 -0.000343727 -0.000055267 12 6 -0.002152314 -0.000159194 -0.000363937 13 1 -0.000127038 -0.000220669 0.000025142 14 6 0.001442933 0.001377940 -0.000902477 15 1 -0.000217137 -0.000202130 -0.000245474 16 1 0.000060003 0.000253514 -0.000271915 ------------------------------------------------------------------- Cartesian Forces: Max 0.006887109 RMS 0.001573345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000063712 Magnitude of corrector gradient = 0.0106944195 Magnitude of analytic gradient = 0.0109004510 Magnitude of difference = 0.0021474951 Angle between gradients (degrees)= 11.3621 Pt 19 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000807 at pt 34 Maximum DWI gradient std dev = 0.068846881 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746083 -1.198567 0.236354 2 1 0 0.769336 -1.213393 1.320128 3 1 0 1.225296 -2.105107 -0.118148 4 6 0 1.467094 0.017805 -0.287479 5 1 0 1.931274 -0.081030 -1.253356 6 6 0 1.472679 1.182223 0.325779 7 1 0 1.938772 2.048730 -0.103832 8 1 0 1.007143 1.320381 1.281488 9 6 0 -1.472093 1.182957 -0.325787 10 1 0 -1.006492 1.320874 -1.281506 11 1 0 -1.937748 2.049700 0.103820 12 6 0 -1.467081 0.018542 0.287482 13 1 0 -1.931295 -0.080053 1.253367 14 6 0 -0.746681 -1.198193 -0.236348 15 1 0 -1.226348 -2.104493 0.118157 16 1 0 -0.769945 -1.213009 -1.320122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084125 0.000000 3 H 1.084957 1.752624 0.000000 4 C 1.507919 2.141755 2.143338 0.000000 5 H 2.207443 3.042230 2.425694 1.076174 0.000000 6 C 2.490804 2.687452 3.326381 1.316050 2.073593 7 H 3.476086 3.746557 4.214690 2.093051 2.420194 8 H 2.739627 2.545203 3.706824 2.090435 3.040297 9 C 3.302721 3.670904 4.257979 3.161941 3.747127 10 H 3.423887 4.042843 4.251074 2.967273 3.255241 11 H 4.215655 4.410838 5.226523 3.984302 4.620744 12 C 2.526274 2.754194 3.453016 2.989977 3.732682 13 H 3.074694 2.929561 3.993240 3.732671 4.604683 14 C 1.565820 2.172823 2.173743 2.526276 3.074704 15 H 2.173742 2.494303 2.463006 3.453016 3.993247 16 H 2.172825 3.056192 2.494308 2.754198 2.929577 6 7 8 9 10 6 C 0.000000 7 H 1.073612 0.000000 8 H 1.072003 1.821410 0.000000 9 C 3.015995 3.526022 2.957842 0.000000 10 H 2.957851 3.254423 3.259396 1.072010 0.000000 11 H 3.526017 3.882078 3.254410 1.073611 1.821416 12 C 3.161932 3.984297 2.967257 1.316049 2.090439 13 H 3.747106 4.620728 3.255215 2.073593 3.040302 14 C 3.302716 4.215653 3.423878 2.490802 2.739627 15 H 4.257976 5.226521 4.251068 3.326379 3.706822 16 H 3.670899 4.410834 4.042832 2.687446 2.545194 11 12 13 14 15 11 H 0.000000 12 C 2.093051 0.000000 13 H 2.420195 1.076174 0.000000 14 C 3.476085 1.507919 2.207442 0.000000 15 H 4.214690 2.143339 2.425698 1.084957 0.000000 16 H 3.746552 2.141754 3.042231 1.084125 1.752624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6942476 3.2747992 2.1923322 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 226.2284369839 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 0.000006 0.000000 Rot= 1.000000 0.000000 -0.000054 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=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) = -231.684116125 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227643 0.001113122 0.001334899 2 1 -0.000286990 0.000262597 -0.000062814 3 1 -0.000301915 0.000228709 0.000336933 4 6 0.001828739 -0.000966538 0.000073207 5 1 0.000058515 -0.000170292 0.000015536 6 6 0.006988021 -0.000485329 0.000181124 7 1 0.000979340 -0.000077180 -0.000061783 8 1 0.000504894 0.000092490 0.000285681 9 6 -0.006985640 -0.000480547 -0.000185534 10 1 -0.000507255 0.000092104 -0.000281527 11 1 -0.000979471 -0.000076579 0.000061776 12 6 -0.001829047 -0.000966438 -0.000073017 13 1 -0.000059043 -0.000170298 -0.000015354 14 6 -0.000227004 0.001113223 -0.001335338 15 1 0.000301819 0.000228641 -0.000336893 16 1 0.000287393 0.000262315 0.000063105 ------------------------------------------------------------------- Cartesian Forces: Max 0.006988021 RMS 0.001557232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000058264 Magnitude of corrector gradient = 0.0108166776 Magnitude of analytic gradient = 0.0107888174 Magnitude of difference = 0.0020749358 Angle between gradients (degrees)= 11.0211 Pt 19 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001744 at pt 73 Maximum DWI gradient std dev = 0.123439153 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747263 -1.198430 0.236579 2 1 0 0.768592 -1.213615 1.319857 3 1 0 1.223503 -2.105086 -0.118855 4 6 0 1.466991 0.017515 -0.287445 5 1 0 1.931103 -0.080848 -1.253307 6 6 0 1.472684 1.182391 0.325996 7 1 0 1.940411 2.048876 -0.102998 8 1 0 1.005911 1.320110 1.281999 9 6 0 -1.472096 1.183125 -0.326006 10 1 0 -1.005276 1.320598 -1.282016 11 1 0 -1.939386 2.049848 0.102986 12 6 0 -1.466978 0.018251 0.287449 13 1 0 -1.931127 -0.079871 1.253317 14 6 0 -0.747861 -1.198056 -0.236573 15 1 0 -1.224556 -2.104472 0.118862 16 1 0 -0.769198 -1.213230 -1.319851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083595 0.000000 3 H 1.084049 1.752586 0.000000 4 C 1.507027 2.141695 2.143162 0.000000 5 H 2.206859 3.042329 2.425947 1.076087 0.000000 6 C 2.490490 2.687815 3.326784 1.316541 2.073673 7 H 3.476193 3.747202 4.215402 2.093938 2.420541 8 H 2.739132 2.545096 3.706980 2.091053 3.040795 9 C 3.303613 3.670683 4.256935 3.162020 3.746902 10 H 3.423890 4.042101 4.249201 2.966362 3.253796 11 H 4.217492 4.411815 5.226524 3.985752 4.621696 12 C 2.527007 2.753386 3.451424 2.989762 3.732385 13 H 3.075500 2.928871 3.991997 3.732377 4.604344 14 C 1.568205 2.173096 2.173209 2.527008 3.075508 15 H 2.173209 2.491717 2.459573 3.451425 3.992002 16 H 2.173095 3.054972 2.491717 2.753386 2.928881 6 7 8 9 10 6 C 0.000000 7 H 1.074059 0.000000 8 H 1.072746 1.822802 0.000000 9 C 3.016097 3.527671 2.957189 0.000000 10 H 2.957209 3.255386 3.258687 1.072742 0.000000 11 H 3.527667 3.885261 3.255359 1.074059 1.822799 12 C 3.162011 3.985748 2.966335 1.316542 2.091051 13 H 3.746887 4.621684 3.253761 2.073675 3.040794 14 C 3.303609 4.217489 3.423877 2.490489 2.739130 15 H 4.256933 5.226523 4.249192 3.326782 3.706973 16 H 3.670674 4.411808 4.042084 2.687808 2.545084 11 12 13 14 15 11 H 0.000000 12 C 2.093939 0.000000 13 H 2.420545 1.076088 0.000000 14 C 3.476192 1.507027 2.206859 0.000000 15 H 4.215402 2.143162 2.425951 1.084049 0.000000 16 H 3.747197 2.141694 3.042330 1.083594 1.752586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939390 3.2740124 2.1920088 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 226.2101704634 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 0.000000 0.000052 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=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) = -231.684116510 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001373088 0.001366895 0.000917953 2 1 -0.000071455 0.000254338 0.000256220 3 1 0.000194465 -0.000183466 0.000249446 4 6 0.002140485 -0.000194267 0.000349087 5 1 0.000124419 -0.000220313 -0.000023388 6 6 0.006869530 -0.000788474 0.000315589 7 1 0.000706333 -0.000330459 0.000050031 8 1 0.000836809 0.000093370 -0.000190514 9 6 -0.006872087 -0.000786623 -0.000312028 10 1 -0.000834896 0.000094147 0.000188168 11 1 -0.000706377 -0.000330325 -0.000050084 12 6 -0.002140885 -0.000191881 -0.000350199 13 1 -0.000124185 -0.000219965 0.000023266 14 6 0.001373972 0.001366122 -0.000917687 15 1 -0.000194577 -0.000183351 -0.000249412 16 1 0.000071537 0.000254250 -0.000256450 ------------------------------------------------------------------- Cartesian Forces: Max 0.006872087 RMS 0.001567278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000053950 Magnitude of corrector gradient = 0.0106938355 Magnitude of analytic gradient = 0.0108584197 Magnitude of difference = 0.0019810496 Angle between gradients (degrees)= 10.5117 Pt 19 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000772 at pt 34 Maximum DWI gradient std dev = 0.070743557 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746127 -1.198558 0.236360 2 1 0 0.769297 -1.213408 1.320113 3 1 0 1.225213 -2.105105 -0.118185 4 6 0 1.467093 0.017792 -0.287477 5 1 0 1.931258 -0.081018 -1.253361 6 6 0 1.472678 1.182228 0.325787 7 1 0 1.938841 2.048740 -0.103799 8 1 0 1.007131 1.320359 1.281518 9 6 0 -1.472091 1.182962 -0.325796 10 1 0 -1.006491 1.320851 -1.281536 11 1 0 -1.937814 2.049711 0.103788 12 6 0 -1.467079 0.018529 0.287481 13 1 0 -1.931278 -0.080042 1.253372 14 6 0 -0.746726 -1.198184 -0.236355 15 1 0 -1.226264 -2.104490 0.118193 16 1 0 -0.769906 -1.213023 -1.320108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084102 0.000000 3 H 1.084920 1.752622 0.000000 4 C 1.507881 2.141756 2.143328 0.000000 5 H 2.207419 3.042240 2.425706 1.076171 0.000000 6 C 2.490787 2.687471 3.326396 1.316068 2.073595 7 H 3.476093 3.746594 4.214724 2.093092 2.420211 8 H 2.739602 2.545197 3.706822 2.090452 3.040309 9 C 3.302749 3.670889 4.257926 3.161944 3.747106 10 H 3.423902 4.042829 4.251007 2.967277 3.255211 11 H 4.215729 4.410878 5.226519 3.984366 4.620776 12 C 2.526301 2.754156 3.452944 2.989973 3.732666 13 H 3.074718 2.929519 3.993179 3.732655 4.604660 14 C 1.565909 2.172821 2.173709 2.526303 3.074729 15 H 2.173708 2.494174 2.462847 3.452944 3.993187 16 H 2.172823 3.056127 2.494179 2.754160 2.929535 6 7 8 9 10 6 C 0.000000 7 H 1.073636 0.000000 8 H 1.072024 1.821462 0.000000 9 C 3.015995 3.526090 2.957850 0.000000 10 H 2.957868 3.254515 3.259435 1.072024 0.000000 11 H 3.526084 3.882209 3.254490 1.073636 1.821461 12 C 3.161935 3.984363 2.967252 1.316069 2.090453 13 H 3.747086 4.620762 3.255174 2.073597 3.040311 14 C 3.302744 4.215728 3.423888 2.490786 2.739602 15 H 4.257922 5.226518 4.250996 3.326394 3.706818 16 H 3.670883 4.410875 4.042813 2.687464 2.545187 11 12 13 14 15 11 H 0.000000 12 C 2.093092 0.000000 13 H 2.420214 1.076171 0.000000 14 C 3.476091 1.507881 2.207418 0.000000 15 H 4.214724 2.143329 2.425710 1.084920 0.000000 16 H 3.746588 2.141754 3.042241 1.084102 1.752622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6942467 3.2747680 2.1923225 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 226.2279099646 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 0.000004 0.000000 Rot= 1.000000 0.000000 -0.000051 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=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) = -231.684116529 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165035 0.001122016 0.001319338 2 1 -0.000276847 0.000262740 -0.000048865 3 1 -0.000281005 0.000211616 0.000333704 4 6 0.001839194 -0.000934609 0.000081849 5 1 0.000060869 -0.000172615 0.000014493 6 6 0.006992204 -0.000493800 0.000181387 7 1 0.000965593 -0.000091510 -0.000055887 8 1 0.000513204 0.000093789 0.000271777 9 6 -0.006992681 -0.000490992 -0.000180897 10 1 -0.000512850 0.000093807 -0.000271710 11 1 -0.000965911 -0.000090692 0.000056095 12 6 -0.001839343 -0.000933356 -0.000082583 13 1 -0.000061131 -0.000172292 -0.000014334 14 6 -0.000164484 0.001121910 -0.001319842 15 1 0.000280905 0.000211527 -0.000333685 16 1 0.000277248 0.000262461 0.000049161 ------------------------------------------------------------------- Cartesian Forces: Max 0.006992681 RMS 0.001556780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049652 Magnitude of corrector gradient = 0.0107997794 Magnitude of analytic gradient = 0.0107856912 Magnitude of difference = 0.0019181519 Angle between gradients (degrees)= 10.1961 Pt 19 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001625 at pt 73 Maximum DWI gradient std dev = 0.121537458 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747221 -1.198436 0.236572 2 1 0 0.768631 -1.213610 1.319869 3 1 0 1.223577 -2.105086 -0.118829 4 6 0 1.466996 0.017527 -0.287445 5 1 0 1.931102 -0.080847 -1.253313 6 6 0 1.472693 1.182384 0.325991 7 1 0 1.940321 2.048879 -0.103035 8 1 0 1.005942 1.320114 1.281986 9 6 0 -1.472105 1.183118 -0.326000 10 1 0 -1.005298 1.320603 -1.282004 11 1 0 -1.939297 2.049851 0.103022 12 6 0 -1.466982 0.018264 0.287449 13 1 0 -1.931126 -0.079870 1.253323 14 6 0 -0.747819 -1.198062 -0.236566 15 1 0 -1.224630 -2.104472 0.118837 16 1 0 -0.769237 -1.213226 -1.319863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083615 0.000000 3 H 1.084085 1.752587 0.000000 4 C 1.507062 2.141698 2.143168 0.000000 5 H 2.206884 3.042327 2.425940 1.076091 0.000000 6 C 2.490504 2.687803 3.326768 1.316522 2.073667 7 H 3.476187 3.747179 4.215377 2.093905 2.420529 8 H 2.739147 2.545096 3.706973 2.091034 3.040782 9 C 3.303588 3.670707 4.256984 3.162025 3.746910 10 H 3.423880 4.042129 4.249260 2.966376 3.253817 11 H 4.217415 4.411777 5.226519 3.985679 4.621635 12 C 2.526982 2.753429 3.451490 2.989771 3.732391 13 H 3.075470 2.928905 3.992049 3.732383 4.604348 14 C 1.568121 2.173098 2.173237 2.526984 3.075477 15 H 2.173237 2.491828 2.459717 3.451492 3.992054 16 H 2.173097 3.055033 2.491828 2.753429 2.928914 6 7 8 9 10 6 C 0.000000 7 H 1.074036 0.000000 8 H 1.072731 1.822758 0.000000 9 C 3.016112 3.527593 2.957213 0.000000 10 H 2.957227 3.255307 3.258701 1.072733 0.000000 11 H 3.527590 3.885087 3.255289 1.074037 1.822760 12 C 3.162016 3.985673 2.966357 1.316522 2.091034 13 H 3.746893 4.621621 3.253789 2.073668 3.040784 14 C 3.303584 4.217411 3.423870 2.490503 2.739144 15 H 4.256981 5.226517 4.249254 3.326766 3.706967 16 H 3.670699 4.411769 4.042115 2.687797 2.545084 11 12 13 14 15 11 H 0.000000 12 C 2.093906 0.000000 13 H 2.420531 1.076091 0.000000 14 C 3.476187 1.507061 2.206884 0.000000 15 H 4.215377 2.143169 2.425945 1.084085 0.000000 16 H 3.747175 2.141697 3.042329 1.083615 1.752587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939439 3.2740294 2.1920159 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 226.2105965563 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000049 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=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) = -231.684116863 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001313152 0.001356275 0.000931288 2 1 -0.000080809 0.000254966 0.000243662 3 1 0.000174632 -0.000167038 0.000252994 4 6 0.002130134 -0.000222932 0.000338198 5 1 0.000121785 -0.000219083 -0.000021801 6 6 0.006861987 -0.000778549 0.000319757 7 1 0.000720271 -0.000318595 0.000045152 8 1 0.000830519 0.000092545 -0.000180475 9 6 -0.006862309 -0.000775128 -0.000320082 10 1 -0.000830735 0.000093002 0.000181362 11 1 -0.000720169 -0.000318631 -0.000045372 12 6 -0.002130649 -0.000221474 -0.000338563 13 1 -0.000121754 -0.000218992 0.000021697 14 6 0.001314095 0.001355667 -0.000930977 15 1 -0.000174740 -0.000166909 -0.000252944 16 1 0.000080894 0.000254874 -0.000243895 ------------------------------------------------------------------- Cartesian Forces: Max 0.006862309 RMS 0.001562567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046074 Magnitude of corrector gradient = 0.0106932072 Magnitude of analytic gradient = 0.0108257833 Magnitude of difference = 0.0018344643 Angle between gradients (degrees)= 9.7552 Pt 19 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000739 at pt 34 Maximum DWI gradient std dev = 0.072205285 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746167 -1.198551 0.236367 2 1 0 0.769266 -1.213419 1.320101 3 1 0 1.225140 -2.105102 -0.118216 4 6 0 1.467091 0.017781 -0.287475 5 1 0 1.931246 -0.081010 -1.253363 6 6 0 1.472677 1.182233 0.325795 7 1 0 1.938902 2.048749 -0.103769 8 1 0 1.007109 1.320343 1.281539 9 6 0 -1.472090 1.182967 -0.325804 10 1 0 -1.006477 1.320834 -1.281557 11 1 0 -1.937875 2.049719 0.103758 12 6 0 -1.467077 0.018518 0.287480 13 1 0 -1.931266 -0.080034 1.253375 14 6 0 -0.746765 -1.198177 -0.236361 15 1 0 -1.226191 -2.104488 0.118224 16 1 0 -0.769875 -1.213034 -1.320096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084083 0.000000 3 H 1.084887 1.752620 0.000000 4 C 1.507848 2.141755 2.143320 0.000000 5 H 2.207398 3.042247 2.425716 1.076168 0.000000 6 C 2.490773 2.687486 3.326409 1.316086 2.073598 7 H 3.476099 3.746624 4.214753 2.093128 2.420226 8 H 2.739581 2.545192 3.706822 2.090469 3.040320 9 C 3.302776 3.670879 4.257880 3.161948 3.747093 10 H 3.423909 4.042812 4.250943 2.967269 3.255177 11 H 4.215795 4.410915 5.226517 3.984423 4.620809 12 C 2.526325 2.754125 3.452880 2.989969 3.732654 13 H 3.074741 2.929486 3.993127 3.732642 4.604643 14 C 1.565988 2.172823 2.173679 2.526326 3.074752 15 H 2.173678 2.494066 2.462708 3.452881 3.993135 16 H 2.172825 3.056075 2.494070 2.754129 2.929503 6 7 8 9 10 6 C 0.000000 7 H 1.073657 0.000000 8 H 1.072042 1.821508 0.000000 9 C 3.015997 3.526152 2.957846 0.000000 10 H 2.957870 3.254582 3.259446 1.072038 0.000000 11 H 3.526145 3.882328 3.254549 1.073656 1.821503 12 C 3.161939 3.984421 2.967238 1.316087 2.090468 13 H 3.747073 4.620796 3.255134 2.073601 3.040320 14 C 3.302771 4.215794 3.423892 2.490772 2.739581 15 H 4.257877 5.226516 4.250929 3.326408 3.706817 16 H 3.670872 4.410913 4.042793 2.687479 2.545183 11 12 13 14 15 11 H 0.000000 12 C 2.093128 0.000000 13 H 2.420230 1.076168 0.000000 14 C 3.476097 1.507847 2.207396 0.000000 15 H 4.214752 2.143321 2.425719 1.084887 0.000000 16 H 3.746617 2.141754 3.042248 1.084083 1.752620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6942441 3.2747399 2.1923128 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 226.2274023242 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 -0.000048 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=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) = -231.684116859 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109659 0.001130318 0.001305566 2 1 -0.000268434 0.000262716 -0.000037232 3 1 -0.000262504 0.000196471 0.000330783 4 6 0.001848788 -0.000905942 0.000090628 5 1 0.000063243 -0.000174544 0.000013281 6 6 0.006994219 -0.000502773 0.000181288 7 1 0.000954058 -0.000103294 -0.000051043 8 1 0.000521342 0.000094704 0.000259415 9 6 -0.006996477 -0.000501210 -0.000177737 10 1 -0.000519299 0.000094978 -0.000261893 11 1 -0.000954490 -0.000102348 0.000051380 12 6 -0.001848843 -0.000903948 -0.000091946 13 1 -0.000063335 -0.000174019 -0.000013139 14 6 -0.000109157 0.001130079 -0.001306104 15 1 0.000262400 0.000196371 -0.000330776 16 1 0.000268830 0.000262440 0.000037528 ------------------------------------------------------------------- Cartesian Forces: Max 0.006996477 RMS 0.001556230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000042613 Magnitude of corrector gradient = 0.0107860449 Magnitude of analytic gradient = 0.0107818796 Magnitude of difference = 0.0017790659 Angle between gradients (degrees)= 9.4630 Pt 19 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001523 at pt 74 Maximum DWI gradient std dev = 0.119680315 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747183 -1.198441 0.236566 2 1 0 0.768662 -1.213606 1.319879 3 1 0 1.223643 -2.105086 -0.118807 4 6 0 1.467000 0.017537 -0.287446 5 1 0 1.931104 -0.080849 -1.253316 6 6 0 1.472699 1.182378 0.325986 7 1 0 1.940247 2.048880 -0.103066 8 1 0 1.005969 1.320120 1.281972 9 6 0 -1.472112 1.183111 -0.325995 10 1 0 -1.005319 1.320609 -1.281990 11 1 0 -1.939224 2.049852 0.103052 12 6 0 -1.466986 0.018274 0.287449 13 1 0 -1.931129 -0.079871 1.253326 14 6 0 -0.747782 -1.198067 -0.236560 15 1 0 -1.224696 -2.104472 0.118814 16 1 0 -0.769268 -1.213222 -1.319873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083633 0.000000 3 H 1.084117 1.752588 0.000000 4 C 1.507092 2.141701 2.143173 0.000000 5 H 2.206905 3.042326 2.425933 1.076094 0.000000 6 C 2.490515 2.687793 3.326754 1.316505 2.073662 7 H 3.476183 3.747159 4.215354 2.093875 2.420518 8 H 2.739159 2.545097 3.706967 2.091015 3.040769 9 C 3.303564 3.670725 4.257025 3.162029 3.746919 10 H 3.423871 4.042151 4.249313 2.966391 3.253842 11 H 4.217347 4.411743 5.226515 3.985618 4.621587 12 C 2.526961 2.753464 3.451549 2.989779 3.732399 13 H 3.075444 2.928934 3.992096 3.732391 4.604357 14 C 1.568046 2.173096 2.173262 2.526962 3.075451 15 H 2.173262 2.491922 2.459843 3.451550 3.992101 16 H 2.173096 3.055081 2.491922 2.753465 2.928943 6 7 8 9 10 6 C 0.000000 7 H 1.074017 0.000000 8 H 1.072716 1.822717 0.000000 9 C 3.016122 3.527527 2.957230 0.000000 10 H 2.957240 3.255242 3.258708 1.072720 0.000000 11 H 3.527525 3.884943 3.255230 1.074018 1.822722 12 C 3.162020 3.985612 2.966376 1.316505 2.091017 13 H 3.746902 4.621572 3.253819 2.073662 3.040772 14 C 3.303560 4.217343 3.423864 2.490514 2.739156 15 H 4.257023 5.226513 4.249310 3.326751 3.706962 16 H 3.670718 4.411735 4.042139 2.687787 2.545085 11 12 13 14 15 11 H 0.000000 12 C 2.093877 0.000000 13 H 2.420519 1.076094 0.000000 14 C 3.476183 1.507092 2.206906 0.000000 15 H 4.215354 2.143174 2.425938 1.084117 0.000000 16 H 3.747155 2.141700 3.042328 1.083632 1.752588 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939512 3.2740458 2.1920227 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 226.2110317526 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000046 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=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) = -231.684117151 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001260191 0.001346860 0.000943259 2 1 -0.000088670 0.000255516 0.000233018 3 1 0.000157117 -0.000152549 0.000256158 4 6 0.002120756 -0.000248809 0.000328522 5 1 0.000119503 -0.000217882 -0.000020412 6 6 0.006857196 -0.000769079 0.000321757 7 1 0.000732088 -0.000308429 0.000040894 8 1 0.000823877 0.000091940 -0.000169873 9 6 -0.006856149 -0.000764690 -0.000324466 10 1 -0.000825392 0.000092196 0.000172734 11 1 -0.000731901 -0.000308558 -0.000041213 12 6 -0.002121335 -0.000247935 -0.000328427 13 1 -0.000119600 -0.000217947 0.000020321 14 6 0.001261164 0.001346357 -0.000942929 15 1 -0.000157221 -0.000152412 -0.000256098 16 1 0.000088759 0.000255420 -0.000233248 ------------------------------------------------------------------- Cartesian Forces: Max 0.006857196 RMS 0.001558855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000039614 Magnitude of corrector gradient = 0.0106925932 Magnitude of analytic gradient = 0.0108000677 Magnitude of difference = 0.0017038317 Angle between gradients (degrees)= 9.0758 Pt 19 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000710 at pt 34 Maximum DWI gradient std dev = 0.073478402 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746203 -1.198545 0.236372 2 1 0 0.769240 -1.213428 1.320092 3 1 0 1.225076 -2.105101 -0.118242 4 6 0 1.467089 0.017770 -0.287474 5 1 0 1.931237 -0.081003 -1.253364 6 6 0 1.472677 1.182238 0.325801 7 1 0 1.938957 2.048755 -0.103742 8 1 0 1.007083 1.320330 1.281556 9 6 0 -1.472090 1.182972 -0.325811 10 1 0 -1.006455 1.320822 -1.281573 11 1 0 -1.937929 2.049726 0.103731 12 6 0 -1.467075 0.018507 0.287479 13 1 0 -1.931257 -0.080028 1.253376 14 6 0 -0.746801 -1.198171 -0.236367 15 1 0 -1.226127 -2.104486 0.118251 16 1 0 -0.769849 -1.213043 -1.320086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084066 0.000000 3 H 1.084857 1.752618 0.000000 4 C 1.507818 2.141754 2.143313 0.000000 5 H 2.207379 3.042252 2.425724 1.076165 0.000000 6 C 2.490761 2.687499 3.326421 1.316102 2.073601 7 H 3.476104 3.746649 4.214778 2.093159 2.420240 8 H 2.739562 2.545189 3.706823 2.090484 3.040331 9 C 3.302801 3.670871 4.257841 3.161952 3.747082 10 H 3.423912 4.042793 4.250884 2.967254 3.255142 11 H 4.215853 4.410949 5.226515 3.984474 4.620839 12 C 2.526347 2.754099 3.452825 2.989966 3.732643 13 H 3.074763 2.929459 3.993081 3.732632 4.604629 14 C 1.566059 2.172827 2.173654 2.526348 3.074774 15 H 2.173653 2.493973 2.462585 3.452825 3.993089 16 H 2.172829 3.056033 2.493977 2.754103 2.929476 6 7 8 9 10 6 C 0.000000 7 H 1.073674 0.000000 8 H 1.072060 1.821549 0.000000 9 C 3.016000 3.526207 2.957837 0.000000 10 H 2.957864 3.254632 3.259443 1.072054 0.000000 11 H 3.526199 3.882433 3.254594 1.073673 1.821541 12 C 3.161943 3.984472 2.967220 1.316103 2.090483 13 H 3.747063 4.620827 3.255095 2.073605 3.040330 14 C 3.302796 4.215853 3.423893 2.490760 2.739562 15 H 4.257837 5.226514 4.250868 3.326420 3.706817 16 H 3.670864 4.410947 4.042773 2.687492 2.545179 11 12 13 14 15 11 H 0.000000 12 C 2.093159 0.000000 13 H 2.420244 1.076165 0.000000 14 C 3.476102 1.507818 2.207377 0.000000 15 H 4.214778 2.143314 2.425726 1.084857 0.000000 16 H 3.746642 2.141753 3.042253 1.084067 1.752619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6942403 3.2747142 2.1923036 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 226.2269164197 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 0.000003 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=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) = -231.684117133 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060158 0.001137917 0.001293152 2 1 -0.000261241 0.000262626 -0.000027186 3 1 -0.000246077 0.000183000 0.000328143 4 6 0.001857611 -0.000880265 0.000098944 5 1 0.000065459 -0.000176222 0.000012086 6 6 0.006994646 -0.000511533 0.000181626 7 1 0.000944241 -0.000113206 -0.000046943 8 1 0.000529289 0.000095356 0.000247867 9 6 -0.006997985 -0.000510725 -0.000176222 10 1 -0.000526226 0.000095790 -0.000251880 11 1 -0.000944737 -0.000112194 0.000047354 12 6 -0.001857615 -0.000877812 -0.000100615 13 1 -0.000065443 -0.000175576 -0.000011956 14 6 -0.000059681 0.001137594 -0.001293702 15 1 0.000245970 0.000182896 -0.000328143 16 1 0.000261631 0.000262354 0.000027477 ------------------------------------------------------------------- Cartesian Forces: Max 0.006997985 RMS 0.001555612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000036781 Magnitude of corrector gradient = 0.0107747273 Magnitude of analytic gradient = 0.0107775934 Magnitude of difference = 0.0016544069 Angle between gradients (degrees)= 8.8050 Pt 19 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001436 at pt 74 Maximum DWI gradient std dev = 0.117947443 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747149 -1.198445 0.236560 2 1 0 0.768688 -1.213602 1.319888 3 1 0 1.223701 -2.105086 -0.118787 4 6 0 1.467004 0.017546 -0.287447 5 1 0 1.931108 -0.080851 -1.253319 6 6 0 1.472704 1.182372 0.325981 7 1 0 1.940185 2.048880 -0.103093 8 1 0 1.005994 1.320126 1.281958 9 6 0 -1.472117 1.183105 -0.325989 10 1 0 -1.005342 1.320616 -1.281976 11 1 0 -1.939162 2.049852 0.103079 12 6 0 -1.466990 0.018283 0.287449 13 1 0 -1.931133 -0.079873 1.253328 14 6 0 -0.747748 -1.198071 -0.236554 15 1 0 -1.224754 -2.104472 0.118794 16 1 0 -0.769294 -1.213218 -1.319882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083648 0.000000 3 H 1.084145 1.752588 0.000000 4 C 1.507119 2.141704 2.143178 0.000000 5 H 2.206924 3.042324 2.425926 1.076097 0.000000 6 C 2.490525 2.687784 3.326741 1.316490 2.073658 7 H 3.476178 3.747141 4.215333 2.093849 2.420508 8 H 2.739171 2.545099 3.706961 2.090998 3.040757 9 C 3.303542 3.670739 4.257061 3.162032 3.746927 10 H 3.423864 4.042170 4.249361 2.966407 3.253869 11 H 4.217288 4.411712 5.226513 3.985567 4.621547 12 C 2.526941 2.753494 3.451600 2.989787 3.732407 13 H 3.075421 2.928959 3.992138 3.732400 4.604365 14 C 1.567978 2.173092 2.173282 2.526942 3.075428 15 H 2.173282 2.492004 2.459954 3.451601 3.992142 16 H 2.173092 3.055122 2.492004 2.753494 2.928968 6 7 8 9 10 6 C 0.000000 7 H 1.074001 0.000000 8 H 1.072700 1.822679 0.000000 9 C 3.016129 3.527471 2.957246 0.000000 10 H 2.957253 3.255190 3.258716 1.072706 0.000000 11 H 3.527468 3.884821 3.255180 1.074002 1.822686 12 C 3.162023 3.985560 2.966394 1.316489 2.091001 13 H 3.746910 4.621532 3.253849 2.073657 3.040760 14 C 3.303537 4.217284 3.423858 2.490524 2.739168 15 H 4.257059 5.226510 4.249360 3.326738 3.706956 16 H 3.670732 4.411704 4.042159 2.687778 2.545087 11 12 13 14 15 11 H 0.000000 12 C 2.093850 0.000000 13 H 2.420509 1.076097 0.000000 14 C 3.476179 1.507119 2.206924 0.000000 15 H 4.215333 2.143178 2.425931 1.084145 0.000000 16 H 3.747137 2.141702 3.042326 1.083648 1.752588 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939595 3.2740616 2.1920292 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 226.2114590321 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000043 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) = -231.684117391 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001212824 0.001338471 0.000954179 2 1 -0.000095454 0.000255999 0.000223715 3 1 0.000141565 -0.000139682 0.000258985 4 6 0.002112177 -0.000272090 0.000319836 5 1 0.000117486 -0.000216747 -0.000019173 6 6 0.006854399 -0.000760216 0.000322384 7 1 0.000742199 -0.000299691 0.000037187 8 1 0.000817144 0.000091512 -0.000159303 9 6 -0.006852547 -0.000755258 -0.000326492 10 1 -0.000819419 0.000091644 0.000163321 11 1 -0.000741967 -0.000299866 -0.000037558 12 6 -0.002112789 -0.000271567 -0.000319470 13 1 -0.000117662 -0.000216901 0.000019093 14 6 0.001213811 0.001338036 -0.000953845 15 1 -0.000141667 -0.000139544 -0.000258920 16 1 0.000095548 0.000255899 -0.000223938 ------------------------------------------------------------------- Cartesian Forces: Max 0.006854399 RMS 0.001555901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034246 Magnitude of corrector gradient = 0.0106920176 Magnitude of analytic gradient = 0.0107795979 Magnitude of difference = 0.0015863558 Angle between gradients (degrees)= 8.4610 Pt 19 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000682 at pt 34 Maximum DWI gradient std dev = 0.074648383 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746235 -1.198540 0.236378 2 1 0 0.769218 -1.213436 1.320083 3 1 0 1.225019 -2.105099 -0.118266 4 6 0 1.467088 0.017761 -0.287473 5 1 0 1.931230 -0.080998 -1.253364 6 6 0 1.472677 1.182243 0.325808 7 1 0 1.939004 2.048762 -0.103718 8 1 0 1.007057 1.320320 1.281570 9 6 0 -1.472090 1.182977 -0.325818 10 1 0 -1.006431 1.320811 -1.281588 11 1 0 -1.937976 2.049732 0.103707 12 6 0 -1.467074 0.018498 0.287478 13 1 0 -1.931249 -0.080023 1.253377 14 6 0 -0.746833 -1.198165 -0.236372 15 1 0 -1.226071 -2.104485 0.118274 16 1 0 -0.769827 -1.213051 -1.320078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084051 0.000000 3 H 1.084831 1.752617 0.000000 4 C 1.507792 2.141753 2.143307 0.000000 5 H 2.207362 3.042256 2.425731 1.076163 0.000000 6 C 2.490751 2.687511 3.326432 1.316116 2.073603 7 H 3.476108 3.746671 4.214801 2.093187 2.420253 8 H 2.739545 2.545185 3.706824 2.090499 3.040342 9 C 3.302825 3.670865 4.257807 3.161956 3.747074 10 H 3.423914 4.042775 4.250829 2.967237 3.255106 11 H 4.215905 4.410979 5.226513 3.984518 4.620866 12 C 2.526366 2.754077 3.452776 2.989962 3.732634 13 H 3.074783 2.929437 3.993040 3.732623 4.604617 14 C 1.566124 2.172832 2.173633 2.526368 3.074794 15 H 2.173632 2.493891 2.462478 3.452776 3.993049 16 H 2.172834 3.055996 2.493895 2.754080 2.929454 6 7 8 9 10 6 C 0.000000 7 H 1.073689 0.000000 8 H 1.072077 1.821586 0.000000 9 C 3.016003 3.526256 2.957825 0.000000 10 H 2.957854 3.254671 3.259434 1.072069 0.000000 11 H 3.526248 3.882525 3.254631 1.073688 1.821577 12 C 3.161947 3.984516 2.967201 1.316118 2.090497 13 H 3.747054 4.620854 3.255057 2.073608 3.040340 14 C 3.302819 4.215905 3.423893 2.490750 2.739545 15 H 4.257803 5.226513 4.250812 3.326431 3.706818 16 H 3.670858 4.410977 4.042754 2.687504 2.545176 11 12 13 14 15 11 H 0.000000 12 C 2.093187 0.000000 13 H 2.420257 1.076163 0.000000 14 C 3.476106 1.507792 2.207360 0.000000 15 H 4.214800 2.143308 2.425733 1.084831 0.000000 16 H 3.746664 2.141752 3.042257 1.084052 1.752618 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6942357 3.2746907 2.1922948 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 226.2264540960 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 -0.000042 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) = -231.684117363 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015544 0.001144830 0.001281832 2 1 -0.000254958 0.000262514 -0.000018297 3 1 -0.000231422 0.000170959 0.000325755 4 6 0.001865750 -0.000857228 0.000106627 5 1 0.000067473 -0.000177719 0.000010967 6 6 0.006993920 -0.000519805 0.000182565 7 1 0.000935782 -0.000121685 -0.000043406 8 1 0.000537013 0.000095816 0.000236877 9 6 -0.006997881 -0.000519428 -0.000176097 10 1 -0.000533367 0.000096347 -0.000241768 11 1 -0.000936311 -0.000120643 0.000043854 12 6 -0.001865728 -0.000854505 -0.000108500 13 1 -0.000067393 -0.000177006 -0.000010848 14 6 -0.000015077 0.001144452 -0.001282380 15 1 0.000231313 0.000170855 -0.000325759 16 1 0.000255341 0.000262246 0.000018579 ------------------------------------------------------------------- Cartesian Forces: Max 0.006997881 RMS 0.001554953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031896 Magnitude of corrector gradient = 0.0107652898 Magnitude of analytic gradient = 0.0107730282 Magnitude of difference = 0.0015417807 Angle between gradients (degrees)= 8.2097 Pt 19 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001361 at pt 74 Maximum DWI gradient std dev = 0.116352568 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747118 -1.198449 0.236554 2 1 0 0.768710 -1.213598 1.319895 3 1 0 1.223752 -2.105086 -0.118769 4 6 0 1.467007 0.017554 -0.287447 5 1 0 1.931111 -0.080854 -1.253321 6 6 0 1.472707 1.182367 0.325976 7 1 0 1.940131 2.048879 -0.103116 8 1 0 1.006019 1.320132 1.281944 9 6 0 -1.472121 1.183100 -0.325984 10 1 0 -1.005365 1.320621 -1.281963 11 1 0 -1.939108 2.049851 0.103103 12 6 0 -1.466994 0.018291 0.287450 13 1 0 -1.931136 -0.079875 1.253330 14 6 0 -0.747717 -1.198074 -0.236549 15 1 0 -1.224805 -2.104472 0.118777 16 1 0 -0.769317 -1.213215 -1.319889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083662 0.000000 3 H 1.084171 1.752589 0.000000 4 C 1.507143 2.141706 2.143182 0.000000 5 H 2.206940 3.042323 2.425919 1.076099 0.000000 6 C 2.490534 2.687775 3.326729 1.316476 2.073654 7 H 3.476175 3.747125 4.215314 2.093825 2.420499 8 H 2.739182 2.545102 3.706956 2.090982 3.040745 9 C 3.303520 3.670750 4.257093 3.162034 3.746935 10 H 3.423858 4.042187 4.249406 2.966424 3.253897 11 H 4.217235 4.411685 5.226511 3.985522 4.621514 12 C 2.526923 2.753520 3.451646 2.989795 3.732415 13 H 3.075400 2.928981 3.992174 3.732408 4.604374 14 C 1.567916 2.173088 2.173300 2.526924 3.075407 15 H 2.173300 2.492077 2.460053 3.451647 3.992179 16 H 2.173087 3.055157 2.492077 2.753520 2.928990 6 7 8 9 10 6 C 0.000000 7 H 1.073987 0.000000 8 H 1.072684 1.822644 0.000000 9 C 3.016134 3.527421 2.957260 0.000000 10 H 2.957266 3.255147 3.258724 1.072692 0.000000 11 H 3.527419 3.884716 3.255139 1.073988 1.822652 12 C 3.162025 3.985515 2.966412 1.316475 2.090985 13 H 3.746918 4.621499 3.253878 2.073653 3.040749 14 C 3.303516 4.217231 3.423853 2.490532 2.739179 15 H 4.257090 5.226507 4.249405 3.326727 3.706951 16 H 3.670743 4.411677 4.042177 2.687770 2.545090 11 12 13 14 15 11 H 0.000000 12 C 2.093826 0.000000 13 H 2.420500 1.076099 0.000000 14 C 3.476175 1.507143 2.206941 0.000000 15 H 4.215314 2.143183 2.425924 1.084171 0.000000 16 H 3.747121 2.141705 3.042325 1.083661 1.752589 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939678 3.2740768 2.1920355 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 226.2118709983 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000001 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000041 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) = -231.684117593 A.U. after 8 cycles NFock= 8 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001170089 0.001330963 0.000964233 2 1 -0.000101419 0.000256424 0.000215416 3 1 0.000127676 -0.000128182 0.000261520 4 6 0.002104282 -0.000293065 0.000311996 5 1 0.000115685 -0.000215684 -0.000018059 6 6 0.006853066 -0.000752002 0.000322055 7 1 0.000750937 -0.000292126 0.000033939 8 1 0.000810458 0.000091222 -0.000148995 9 6 -0.006850774 -0.000746738 -0.000326923 10 1 -0.000813143 0.000091283 0.000153639 11 1 -0.000750685 -0.000292316 -0.000034335 12 6 -0.002104908 -0.000292739 -0.000311485 13 1 -0.000115907 -0.000215884 0.000017988 14 6 0.001171077 0.001330570 -0.000963907 15 1 -0.000127777 -0.000128045 -0.000261452 16 1 0.000101520 0.000256319 -0.000215630 ------------------------------------------------------------------- Cartesian Forces: Max 0.006853066 RMS 0.001553531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029738 Magnitude of corrector gradient = 0.0106914920 Magnitude of analytic gradient = 0.0107631778 Magnitude of difference = 0.0014799338 Angle between gradients (degrees)= 7.9015 Pt 19 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000656 at pt 35 Maximum DWI gradient std dev = 0.075744985 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746264 -1.198535 0.236383 2 1 0 0.769199 -1.213443 1.320076 3 1 0 1.224969 -2.105098 -0.118287 4 6 0 1.467086 0.017753 -0.287473 5 1 0 1.931223 -0.080993 -1.253365 6 6 0 1.472678 1.182247 0.325813 7 1 0 1.939046 2.048767 -0.103696 8 1 0 1.007030 1.320311 1.281583 9 6 0 -1.472091 1.182981 -0.325823 10 1 0 -1.006406 1.320801 -1.281600 11 1 0 -1.938018 2.049738 0.103685 12 6 0 -1.467072 0.018490 0.287477 13 1 0 -1.931243 -0.080018 1.253377 14 6 0 -0.746863 -1.198161 -0.236378 15 1 0 -1.226021 -2.104484 0.118295 16 1 0 -0.769808 -1.213058 -1.320071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084038 0.000000 3 H 1.084807 1.752616 0.000000 4 C 1.507769 2.141752 2.143302 0.000000 5 H 2.207346 3.042259 2.425737 1.076160 0.000000 6 C 2.490742 2.687521 3.326442 1.316129 2.073605 7 H 3.476112 3.746690 4.214821 2.093212 2.420263 8 H 2.739530 2.545182 3.706826 2.090512 3.040352 9 C 3.302846 3.670860 4.257777 3.161960 3.747067 10 H 3.423914 4.042758 4.250779 2.967219 3.255071 11 H 4.215952 4.411007 5.226511 3.984557 4.620890 12 C 2.526385 2.754057 3.452732 2.989959 3.732626 13 H 3.074801 2.929418 3.993005 3.732615 4.604606 14 C 1.566183 2.172838 2.173615 2.526386 3.074812 15 H 2.173614 2.493820 2.462382 3.452733 3.993013 16 H 2.172840 3.055965 2.493824 2.754061 2.929435 6 7 8 9 10 6 C 0.000000 7 H 1.073702 0.000000 8 H 1.072094 1.821620 0.000000 9 C 3.016007 3.526299 2.957813 0.000000 10 H 2.957843 3.254702 3.259423 1.072085 0.000000 11 H 3.526291 3.882607 3.254661 1.073701 1.821610 12 C 3.161950 3.984556 2.967182 1.316131 2.090510 13 H 3.747047 4.620878 3.255022 2.073610 3.040350 14 C 3.302841 4.215952 3.423893 2.490741 2.739530 15 H 4.257774 5.226511 4.250761 3.326441 3.706820 16 H 3.670853 4.411004 4.042736 2.687514 2.545172 11 12 13 14 15 11 H 0.000000 12 C 2.093212 0.000000 13 H 2.420268 1.076160 0.000000 14 C 3.476110 1.507768 2.207345 0.000000 15 H 4.214820 2.143302 2.425739 1.084807 0.000000 16 H 3.746683 2.141751 3.042260 1.084039 1.752617 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6942307 3.2746689 2.1922865 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 226.2260161358 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000001 0.000002 0.000000 Rot= 1.000000 0.000000 -0.000040 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) = -231.684117559 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024936 0.001151112 0.001271431 2 1 -0.000249381 0.000262398 -0.000010304 3 1 -0.000218278 0.000160140 0.000323587 4 6 0.001873279 -0.000836485 0.000113666 5 1 0.000069293 -0.000179076 0.000009940 6 6 0.006992365 -0.000527506 0.000184053 7 1 0.000928414 -0.000129030 -0.000040310 8 1 0.000544482 0.000096133 0.000226364 9 6 -0.006996652 -0.000527348 -0.000177036 10 1 -0.000540536 0.000096720 -0.000231707 11 1 -0.000928955 -0.000127983 0.000040773 12 6 -0.001873247 -0.000833618 -0.000115641 13 1 -0.000069175 -0.000178330 -0.000009830 14 6 0.000025403 0.001150700 -0.001271970 15 1 0.000218169 0.000160038 -0.000323593 16 1 0.000249757 0.000262135 0.000010574 ------------------------------------------------------------------- Cartesian Forces: Max 0.006996652 RMS 0.001554277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027766 Magnitude of corrector gradient = 0.0107573386 Magnitude of analytic gradient = 0.0107683438 Magnitude of difference = 0.0014393672 Angle between gradients (degrees)= 7.6679 Pt 19 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001295 at pt 74 Maximum DWI gradient std dev = 0.114888604 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747090 -1.198452 0.236549 2 1 0 0.768730 -1.213595 1.319902 3 1 0 1.223797 -2.105086 -0.118753 4 6 0 1.467011 0.017561 -0.287447 5 1 0 1.931115 -0.080857 -1.253323 6 6 0 1.472710 1.182362 0.325972 7 1 0 1.940083 2.048878 -0.103138 8 1 0 1.006044 1.320137 1.281932 9 6 0 -1.472123 1.183096 -0.325980 10 1 0 -1.005389 1.320627 -1.281950 11 1 0 -1.939061 2.049850 0.103125 12 6 0 -1.466997 0.018299 0.287450 13 1 0 -1.931140 -0.079878 1.253332 14 6 0 -0.747689 -1.198077 -0.236543 15 1 0 -1.224850 -2.104472 0.118761 16 1 0 -0.769336 -1.213211 -1.319895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083674 0.000000 3 H 1.084193 1.752590 0.000000 4 C 1.507165 2.141708 2.143185 0.000000 5 H 2.206955 3.042321 2.425913 1.076101 0.000000 6 C 2.490541 2.687768 3.326719 1.316464 2.073651 7 H 3.476172 3.747111 4.215297 2.093804 2.420491 8 H 2.739191 2.545104 3.706951 2.090967 3.040733 9 C 3.303501 3.670759 4.257120 3.162035 3.746942 10 H 3.423854 4.042203 4.249448 2.966441 3.253925 11 H 4.217188 4.411660 5.226509 3.985482 4.621485 12 C 2.526907 2.753542 3.451687 2.989801 3.732423 13 H 3.075381 2.929000 3.992207 3.732415 4.604382 14 C 1.567859 2.173082 2.173315 2.526908 3.075388 15 H 2.173315 2.492141 2.460140 3.451688 3.992211 16 H 2.173082 3.055188 2.492141 2.753543 2.929009 6 7 8 9 10 6 C 0.000000 7 H 1.073975 0.000000 8 H 1.072669 1.822611 0.000000 9 C 3.016137 3.527378 2.957274 0.000000 10 H 2.957280 3.255112 3.258735 1.072677 0.000000 11 H 3.527375 3.884624 3.255105 1.073976 1.822620 12 C 3.162026 3.985475 2.966430 1.316463 2.090971 13 H 3.746924 4.621470 3.253906 2.073650 3.040737 14 C 3.303496 4.217184 3.423850 2.490540 2.739189 15 H 4.257118 5.226506 4.249447 3.326716 3.706947 16 H 3.670752 4.411653 4.042194 2.687762 2.545092 11 12 13 14 15 11 H 0.000000 12 C 2.093805 0.000000 13 H 2.420492 1.076102 0.000000 14 C 3.476172 1.507165 2.206956 0.000000 15 H 4.215297 2.143186 2.425918 1.084193 0.000000 16 H 3.747107 2.141707 3.042323 1.083674 1.752590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6939760 3.2740913 2.1920416 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 226.2122645744 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000001 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000038 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) = -231.684117763 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001131269 0.001324212 0.000973544 2 1 -0.000106738 0.000256796 0.000207912 3 1 0.000115202 -0.000117842 0.000263804 4 6 0.002096986 -0.000312026 0.000304893 5 1 0.000114065 -0.000214687 -0.000017053 6 6 0.006852813 -0.000744426 0.000321036 7 1 0.000758560 -0.000285519 0.000031073 8 1 0.000803900 0.000091040 -0.000139041 9 6 -0.006850316 -0.000739025 -0.000326251 10 1 -0.000806769 0.000091062 0.000143967 11 1 -0.000758303 -0.000285705 -0.000031475 12 6 -0.002097614 -0.000311797 -0.000304317 13 1 -0.000114313 -0.000214906 0.000016989 14 6 0.001132253 0.001323845 -0.000973231 15 1 -0.000115301 -0.000117709 -0.000263735 16 1 0.000106846 0.000256686 -0.000208114 ------------------------------------------------------------------- Cartesian Forces: Max 0.006852813 RMS 0.001551618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025919 Magnitude of corrector gradient = 0.0106910228 Magnitude of analytic gradient = 0.0107499260 Magnitude of difference = 0.0013829419 Angle between gradients (degrees)= 7.3896 Pt 19 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000633 at pt 35 Maximum DWI gradient std dev = 0.076779221 at pt 39 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 5.96875 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 20 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 0.744208 -1.193539 0.241308 2 1 0 0.759911 -1.200455 1.325046 3 1 0 1.221562 -2.104420 -0.103784 4 6 0 1.474842 0.015230 -0.286853 5 1 0 1.935882 -0.091310 -1.253424 6 6 0 1.499869 1.179883 0.326280 7 1 0 1.980074 2.038607 -0.104385 8 1 0 1.038099 1.325645 1.282552 9 6 0 -1.499284 1.180630 -0.326296 10 1 0 -1.037560 1.326148 -1.282575 11 1 0 -1.979031 2.039596 0.104385 12 6 0 -1.474825 0.015972 0.286863 13 1 0 -1.935889 -0.090336 1.253450 14 6 0 -0.744803 -1.193163 -0.241303 15 1 0 -1.222617 -2.103805 0.103788 16 1 0 -0.760507 -1.200071 -1.325041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083874 0.000000 3 H 1.084739 1.752663 0.000000 4 C 1.507946 2.141783 2.142564 0.000000 5 H 2.206631 3.043291 2.425807 1.076182 0.000000 6 C 2.492263 2.685346 3.324012 1.316425 2.074006 7 H 3.477591 3.744809 4.211890 2.093468 2.420493 8 H 2.741688 2.541728 3.704178 2.090685 3.040551 9 C 3.315435 3.674297 4.271308 3.194548 3.778593 10 H 3.441764 4.051458 4.273404 3.003686 3.294145 11 H 4.229414 4.414720 5.240229 4.022482 4.659501 12 C 2.527667 2.748012 3.452416 3.004944 3.743917 13 H 3.069920 2.916304 3.983481 3.743897 4.612487 14 C 1.565269 2.172019 2.171611 2.527669 3.069942 15 H 2.171611 2.497585 2.452977 3.452418 3.983500 16 H 2.172017 3.055263 2.497582 2.748013 2.916332 6 7 8 9 10 6 C 0.000000 7 H 1.074000 0.000000 8 H 1.071884 1.821874 0.000000 9 C 3.069329 3.590446 3.007946 0.000000 10 H 3.008049 3.316903 3.299733 1.071837 0.000000 11 H 3.590417 3.964606 3.316758 1.073995 1.821821 12 C 3.194535 4.022494 3.003570 1.316431 2.090669 13 H 3.778563 4.659494 3.294004 2.074025 3.040534 14 C 3.315426 4.229425 3.441696 2.492260 2.741693 15 H 4.271304 5.240243 4.273342 3.324009 3.704164 16 H 3.674281 4.414727 4.051391 2.685334 2.541721 11 12 13 14 15 11 H 0.000000 12 C 2.093460 0.000000 13 H 2.420501 1.076184 0.000000 14 C 3.477578 1.507945 2.206626 0.000000 15 H 4.211880 2.142564 2.425807 1.084741 0.000000 16 H 3.744796 2.141785 3.043296 1.083874 1.752665 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7154955 3.2135065 2.1702877 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 225.7477539118 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000002 -0.000060 0.000001 Rot= 1.000000 0.000000 -0.000061 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=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) = -231.685147201 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310629 0.001155982 0.001045650 2 1 -0.000161356 0.000228539 0.000108453 3 1 -0.000026438 0.000111455 0.000348700 4 6 0.001624030 -0.000465346 0.000460390 5 1 0.000045360 -0.000103315 -0.000006834 6 6 0.006484212 -0.000717628 -0.000512337 7 1 0.000624734 -0.000285224 -0.000007944 8 1 0.000333164 0.000073931 0.000481394 9 6 -0.006505024 -0.000725971 0.000546192 10 1 -0.000312921 0.000076276 -0.000510660 11 1 -0.000627715 -0.000281484 0.000010220 12 6 -0.001622135 -0.000460265 -0.000465876 13 1 -0.000043199 -0.000100337 0.000005934 14 6 0.000309667 0.001152559 -0.001044970 15 1 0.000027065 0.000112166 -0.000349260 16 1 0.000161186 0.000228662 -0.000109050 ------------------------------------------------------------------- Cartesian Forces: Max 0.006505024 RMS 0.001438058 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 = 0.000002425 at pt 23 Maximum DWI gradient std dev = 0.079272879 at pt 39 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 6.28288 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743345 -1.188593 0.247019 2 1 0 0.751023 -1.187104 1.330643 3 1 0 1.220388 -2.103410 -0.087751 4 6 0 1.482513 0.012928 -0.285608 5 1 0 1.939959 -0.100509 -1.253107 6 6 0 1.527707 1.177251 0.326946 7 1 0 2.018204 2.028662 -0.105607 8 1 0 1.065103 1.330220 1.284050 9 6 0 -1.527128 1.178008 -0.326934 10 1 0 -1.064266 1.330741 -1.284070 11 1 0 -2.017235 2.029674 0.105589 12 6 0 -1.482506 0.013672 0.285595 13 1 0 -1.940013 -0.099499 1.253095 14 6 0 -0.743940 -1.188228 -0.247015 15 1 0 -1.221445 -2.102797 0.087767 16 1 0 -0.751616 -1.186747 -1.330637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083651 0.000000 3 H 1.084680 1.752644 0.000000 4 C 1.507884 2.141826 2.141668 0.000000 5 H 2.205945 3.044671 2.426407 1.076187 0.000000 6 C 2.493759 2.683434 3.321017 1.316402 2.073448 7 H 3.478555 3.742955 4.208426 2.093454 2.419968 8 H 2.742878 2.537269 3.700779 2.091247 3.041303 9 C 3.329455 3.678490 4.286462 3.227547 3.809606 10 H 3.458140 4.058514 4.294672 3.036386 3.327882 11 H 4.242411 4.417201 5.253757 4.058144 4.695010 12 C 2.530087 2.742743 3.453557 3.019538 3.754185 13 H 3.065734 2.903545 3.975130 3.754188 4.619008 14 C 1.567190 2.173458 2.172903 2.530090 3.065725 15 H 2.172908 2.504768 2.448133 3.453562 3.975120 16 H 2.173456 3.056196 2.504763 2.742743 2.903533 6 7 8 9 10 6 C 0.000000 7 H 1.073587 0.000000 8 H 1.073988 1.824108 0.000000 9 C 3.124032 3.652667 3.055831 0.000000 10 H 3.055691 3.373053 3.336083 1.074094 0.000000 11 H 3.652702 4.040961 3.373250 1.073600 1.824228 12 C 3.227538 4.058102 3.036531 1.316381 2.091277 13 H 3.809583 4.694957 3.328029 2.073401 3.041336 14 C 3.329459 4.242383 3.458233 2.493761 2.742863 15 H 4.286462 5.253729 4.294765 3.321009 3.700787 16 H 3.678503 4.417177 4.058594 2.683450 2.537255 11 12 13 14 15 11 H 0.000000 12 C 2.093466 0.000000 13 H 2.419941 1.076187 0.000000 14 C 3.478578 1.507885 2.205958 0.000000 15 H 4.208434 2.141666 2.426424 1.084678 0.000000 16 H 3.742980 2.141824 3.044679 1.083651 1.752643 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7374727 3.1524244 2.1479024 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 225.2458321793 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000004 -0.000009 -0.000001 Rot= 1.000000 0.000000 0.000131 0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.686042956 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001640425 0.001147693 0.000457739 2 1 -0.000134919 0.000224261 0.000234612 3 1 -0.000004639 0.000057936 0.000305586 4 6 0.001779467 -0.000361153 0.000510388 5 1 0.000044243 -0.000172328 -0.000053771 6 6 0.004275340 -0.000761144 0.000639054 7 1 0.000695089 -0.000096638 -0.000045589 8 1 0.001222774 -0.000041762 -0.000637792 9 6 -0.004232625 -0.000723900 -0.000720246 10 1 -0.001266200 -0.000045852 0.000703425 11 1 -0.000688489 -0.000104188 0.000039955 12 6 -0.001785155 -0.000377812 -0.000490728 13 1 -0.000047400 -0.000179756 0.000053371 14 6 0.001643456 0.001152953 -0.000456004 15 1 0.000004898 0.000057356 -0.000304904 16 1 0.000134586 0.000224335 -0.000235095 ------------------------------------------------------------------- Cartesian Forces: Max 0.004275340 RMS 0.001111540 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 = 0.000002953 at pt 81 Maximum DWI gradient std dev = 0.176942970 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741210 -1.188316 0.246381 2 1 0 0.750272 -1.186636 1.330582 3 1 0 1.219719 -2.103100 -0.087426 4 6 0 1.482627 0.012937 -0.285539 5 1 0 1.939145 -0.100862 -1.253467 6 6 0 1.526677 1.177001 0.326649 7 1 0 2.018877 2.027981 -0.105933 8 1 0 1.071194 1.329914 1.284039 9 6 0 -1.526087 1.177766 -0.326666 10 1 0 -1.070691 1.330431 -1.284042 11 1 0 -2.017836 2.028990 0.105929 12 6 0 -1.482614 0.013678 0.285550 13 1 0 -1.939171 -0.099903 1.253488 14 6 0 -0.741802 -1.187944 -0.246375 15 1 0 -1.220765 -2.102489 0.087436 16 1 0 -0.750867 -1.186262 -1.330578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084240 0.000000 3 H 1.085001 1.752436 0.000000 4 C 1.508525 2.141767 2.141491 0.000000 5 H 2.206161 3.044607 2.426146 1.076217 0.000000 6 C 2.493616 2.682809 3.320353 1.315962 2.073603 7 H 3.478667 3.742552 4.207710 2.092898 2.419744 8 H 2.743557 2.537357 3.699806 2.089804 3.039638 9 C 3.326765 3.676776 4.284947 3.226590 3.808108 10 H 3.459662 4.060516 4.297325 3.041748 3.332964 11 H 4.240650 4.416157 5.252934 4.058442 4.694883 12 C 2.528185 2.742011 3.452892 3.019735 3.753682 13 H 3.063225 2.901729 3.973592 3.753670 4.618025 14 C 1.562732 2.170963 2.170331 2.528188 3.063243 15 H 2.170327 2.503834 2.446740 3.452892 3.973608 16 H 2.170966 3.055354 2.503842 2.742021 2.901759 6 7 8 9 10 6 C 0.000000 7 H 1.074037 0.000000 8 H 1.071188 1.821379 0.000000 9 C 3.121889 3.652172 3.059966 0.000000 10 H 3.060095 3.379341 3.344056 1.071103 0.000000 11 H 3.652146 4.042269 3.379165 1.074028 1.821287 12 C 3.226583 4.058462 3.041611 1.315978 2.089770 13 H 3.808099 4.694897 3.332808 2.073635 3.039601 14 C 3.326757 4.240666 3.459586 2.493619 2.743562 15 H 4.284940 5.252947 4.297246 3.320358 3.699786 16 H 3.676767 4.416174 4.060452 2.682804 2.537361 11 12 13 14 15 11 H 0.000000 12 C 2.092894 0.000000 13 H 2.419766 1.076220 0.000000 14 C 3.478655 1.508524 2.206154 0.000000 15 H 4.207705 2.141489 2.426135 1.085001 0.000000 16 H 3.742540 2.141770 3.044608 1.084242 1.752438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7397422 3.1550876 2.1494375 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 225.3249238995 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000005 -0.000027 0.000001 Rot= 1.000000 0.000000 -0.000090 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.686043919 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506168 0.001075969 0.001474910 2 1 -0.000212312 0.000207529 -0.000083690 3 1 -0.000159275 0.000155415 0.000320730 4 6 0.001063787 -0.000926420 0.000168201 5 1 0.000026463 -0.000080960 -0.000029693 6 6 0.006241567 -0.000300124 -0.000847952 7 1 0.000471707 -0.000284284 -0.000029774 8 1 -0.000105082 0.000151717 0.001038736 9 6 -0.006275832 -0.000326609 0.000911252 10 1 0.000139981 0.000157480 -0.001092932 11 1 -0.000476237 -0.000278725 0.000034424 12 6 -0.001062359 -0.000910661 -0.000179807 13 1 -0.000023325 -0.000076167 0.000028807 14 6 -0.000506995 0.001073568 -0.001476762 15 1 0.000158994 0.000154809 -0.000321088 16 1 0.000212750 0.000207464 0.000084636 ------------------------------------------------------------------- Cartesian Forces: Max 0.006275832 RMS 0.001404976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000196616 Magnitude of corrector gradient = 0.0082170207 Magnitude of analytic gradient = 0.0097339598 Magnitude of difference = 0.0038624675 Angle between gradients (degrees)= 22.9089 Pt 21 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001917 at pt 69 Maximum DWI gradient std dev = 0.057524360 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743396 -1.188478 0.247114 2 1 0 0.750668 -1.187037 1.330676 3 1 0 1.220292 -2.103144 -0.087422 4 6 0 1.482339 0.012845 -0.285343 5 1 0 1.939245 -0.100120 -1.253167 6 6 0 1.527650 1.177201 0.327240 7 1 0 2.017706 2.028568 -0.105571 8 1 0 1.065981 1.329851 1.284940 9 6 0 -1.527066 1.177959 -0.327229 10 1 0 -1.065154 1.330385 -1.284943 11 1 0 -2.016731 2.029576 0.105555 12 6 0 -1.482335 0.013590 0.285330 13 1 0 -1.939312 -0.099122 1.253150 14 6 0 -0.743991 -1.188111 -0.247110 15 1 0 -1.221350 -2.102532 0.087435 16 1 0 -0.751260 -1.186679 -1.330670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083587 0.000000 3 H 1.084416 1.752369 0.000000 4 C 1.507555 2.141629 2.141320 0.000000 5 H 2.205770 3.044725 2.426512 1.076201 0.000000 6 C 2.493574 2.683320 3.320704 1.316448 2.073318 7 H 3.478166 3.742767 4.207997 2.093341 2.419597 8 H 2.742831 2.536974 3.700357 2.091326 3.041282 9 C 3.329398 3.678305 4.286154 3.227346 3.808695 10 H 3.458717 4.059074 4.294932 3.037241 3.327727 11 H 4.241958 4.416562 5.253087 4.057523 4.693770 12 C 2.529883 2.742363 3.453070 3.019099 3.753280 13 H 3.065245 2.902682 3.974460 3.753290 4.617882 14 C 1.567348 2.173342 2.172831 2.529882 3.065229 15 H 2.172837 2.504523 2.447895 3.453074 3.974447 16 H 2.173339 3.055904 2.504514 2.742359 2.902660 6 7 8 9 10 6 C 0.000000 7 H 1.073455 0.000000 8 H 1.074072 1.824145 0.000000 9 C 3.124039 3.652133 3.057131 0.000000 10 H 3.056997 3.373782 3.338568 1.074157 0.000000 11 H 3.652167 4.039957 3.373970 1.073464 1.824240 12 C 3.227346 4.057490 3.037380 1.316429 2.091350 13 H 3.808693 4.693738 3.327876 2.073278 3.041309 14 C 3.329404 4.241937 3.458801 2.493574 2.742820 15 H 4.286159 5.253068 4.295015 3.320697 3.700370 16 H 3.678319 4.416544 4.059151 2.683334 2.536973 11 12 13 14 15 11 H 0.000000 12 C 2.093346 0.000000 13 H 2.419571 1.076201 0.000000 14 C 3.478181 1.507557 2.205780 0.000000 15 H 4.208001 2.141319 2.426522 1.084416 0.000000 16 H 3.742787 2.141628 3.044729 1.083585 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7379363 3.1527221 2.1482182 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 225.2585336653 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000005 0.000040 -0.000001 Rot= 1.000000 -0.000001 0.000142 0.000001 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=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) = -231.686043401 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001818702 0.001163919 0.000545998 2 1 -0.000113202 0.000235060 0.000288396 3 1 0.000071047 -0.000097999 0.000240132 4 6 0.001828237 -0.000156874 0.000450361 5 1 0.000035619 -0.000197206 -0.000052106 6 6 0.004251326 -0.000904962 0.000733697 7 1 0.000736589 -0.000014009 -0.000071153 8 1 0.001217039 -0.000030661 -0.000707601 9 6 -0.004216812 -0.000871384 -0.000799943 10 1 -0.001252354 -0.000034362 0.000760013 11 1 -0.000731494 -0.000019273 0.000066871 12 6 -0.001831912 -0.000173469 -0.000433835 13 1 -0.000038598 -0.000203183 0.000051916 14 6 0.001820602 0.001166543 -0.000543457 15 1 -0.000070246 -0.000097441 -0.000239888 16 1 0.000112863 0.000235301 -0.000289402 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251326 RMS 0.001131376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000188155 Magnitude of corrector gradient = 0.0084100377 Magnitude of analytic gradient = 0.0078384059 Magnitude of difference = 0.0036953462 Angle between gradients (degrees)= 25.9857 Pt 21 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003262 at pt 81 Maximum DWI gradient std dev = 0.167565220 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741114 -1.188304 0.246359 2 1 0 0.750358 -1.186579 1.330640 3 1 0 1.219984 -2.103053 -0.087207 4 6 0 1.482552 0.012967 -0.285489 5 1 0 1.938694 -0.100618 -1.253663 6 6 0 1.526680 1.176948 0.326722 7 1 0 2.018433 2.028070 -0.106065 8 1 0 1.071691 1.329666 1.284493 9 6 0 -1.526091 1.177714 -0.326737 10 1 0 -1.071146 1.330189 -1.284488 11 1 0 -2.017405 2.029077 0.106056 12 6 0 -1.482540 0.013706 0.285498 13 1 0 -1.938730 -0.099662 1.253676 14 6 0 -0.741706 -1.187933 -0.246354 15 1 0 -1.221028 -2.102442 0.087218 16 1 0 -0.750955 -1.186207 -1.330636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084322 0.000000 3 H 1.085057 1.752359 0.000000 4 C 1.508524 2.141703 2.141447 0.000000 5 H 2.206201 3.044679 2.426295 1.076256 0.000000 6 C 2.493589 2.682682 3.320211 1.315903 2.073535 7 H 3.478621 3.742473 4.207618 2.092845 2.419639 8 H 2.743570 2.537099 3.699609 2.089819 3.039678 9 C 3.326664 3.676820 4.285060 3.226495 3.807632 10 H 3.459853 4.060898 4.297663 3.042112 3.332761 11 H 4.240360 4.415945 5.252860 4.058042 4.694162 12 C 2.528042 2.742051 3.453001 3.019569 3.753256 13 H 3.062905 2.901467 3.973540 3.753250 4.617485 14 C 1.562536 2.170983 2.170484 2.528045 3.062918 15 H 2.170478 2.504250 2.447236 3.453000 3.973550 16 H 2.170988 3.055542 2.504262 2.742062 2.901489 6 7 8 9 10 6 C 0.000000 7 H 1.074027 0.000000 8 H 1.071290 1.821466 0.000000 9 C 3.121926 3.651774 3.060658 0.000000 10 H 3.060748 3.379529 3.345357 1.071219 0.000000 11 H 3.651761 4.041409 3.379409 1.074020 1.821391 12 C 3.226490 4.058053 3.042013 1.315919 2.089791 13 H 3.807629 4.694175 3.332651 2.073564 3.039647 14 C 3.326657 4.240368 3.459798 2.493593 2.743573 15 H 4.285051 5.252866 4.297604 3.320218 3.699595 16 H 3.676813 4.415956 4.060857 2.682680 2.537105 11 12 13 14 15 11 H 0.000000 12 C 2.092845 0.000000 13 H 2.419660 1.076258 0.000000 14 C 3.478614 1.508522 2.206194 0.000000 15 H 4.207615 2.141445 2.426283 1.085056 0.000000 16 H 3.742463 2.141704 3.044677 1.084324 1.752360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7398232 3.1552482 2.1495863 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 225.3285027643 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000004 -0.000031 0.000001 Rot= 1.000000 0.000001 -0.000143 -0.000001 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=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) = -231.686043649 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645802 0.001032635 0.001580176 2 1 -0.000240572 0.000212594 -0.000130352 3 1 -0.000209721 0.000175362 0.000305460 4 6 0.001042534 -0.000963973 0.000072879 5 1 0.000012421 -0.000087300 -0.000007708 6 6 0.006217804 -0.000239842 -0.000734772 7 1 0.000488452 -0.000281849 -0.000021025 8 1 -0.000088147 0.000151082 0.000964867 9 6 -0.006245370 -0.000264593 0.000789773 10 1 0.000116604 0.000155952 -0.001010593 11 1 -0.000491978 -0.000277339 0.000024915 12 6 -0.001042322 -0.000947397 -0.000084573 13 1 -0.000010269 -0.000083347 0.000007366 14 6 -0.000645505 0.001031214 -0.001582328 15 1 0.000209054 0.000174443 -0.000305693 16 1 0.000241214 0.000212358 0.000131607 ------------------------------------------------------------------- Cartesian Forces: Max 0.006245370 RMS 0.001400772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000212479 Magnitude of corrector gradient = 0.0082453031 Magnitude of analytic gradient = 0.0097048299 Magnitude of difference = 0.0039993872 Angle between gradients (degrees)= 24.0254 Pt 21 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002152 at pt 70 Maximum DWI gradient std dev = 0.077730214 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743506 -1.188453 0.247130 2 1 0 0.750551 -1.187071 1.330650 3 1 0 1.220094 -2.103121 -0.087481 4 6 0 1.482286 0.012820 -0.285332 5 1 0 1.938981 -0.099980 -1.253291 6 6 0 1.527631 1.177200 0.327281 7 1 0 2.017678 2.028640 -0.105558 8 1 0 1.066353 1.329664 1.285258 9 6 0 -1.527044 1.177958 -0.327272 10 1 0 -1.065539 1.330199 -1.285254 11 1 0 -2.016701 2.029646 0.105540 12 6 0 -1.482283 0.013564 0.285320 13 1 0 -1.939052 -0.098987 1.253272 14 6 0 -0.744100 -1.188084 -0.247126 15 1 0 -1.221153 -2.102509 0.087494 16 1 0 -0.751142 -1.186712 -1.330644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083544 0.000000 3 H 1.084306 1.752345 0.000000 4 C 1.507438 2.141628 2.141284 0.000000 5 H 2.205719 3.044812 2.426621 1.076215 0.000000 6 C 2.493510 2.683352 3.320710 1.316485 2.073308 7 H 3.478159 3.742873 4.208078 2.093440 2.419609 8 H 2.742782 2.536877 3.700279 2.091371 3.041314 9 C 3.329450 3.678248 4.285995 3.227286 3.808407 10 H 3.458967 4.059284 4.294935 3.037556 3.327698 11 H 4.242045 4.416542 5.252986 4.057496 4.693521 12 C 2.529909 2.742223 3.452851 3.018993 3.753034 13 H 3.065187 2.902392 3.974214 3.753047 4.617575 14 C 1.567565 2.173329 2.172748 2.529906 3.065169 15 H 2.172755 2.504213 2.447509 3.452853 3.974201 16 H 2.173326 3.055743 2.504203 2.742217 2.902367 6 7 8 9 10 6 C 0.000000 7 H 1.073520 0.000000 8 H 1.074124 1.824269 0.000000 9 C 3.124017 3.652105 3.057610 0.000000 10 H 3.057484 3.374275 3.339536 1.074195 0.000000 11 H 3.652139 4.039898 3.374452 1.073527 1.824348 12 C 3.227289 4.057468 3.037686 1.316467 2.091389 13 H 3.808412 4.693499 3.327841 2.073273 3.041335 14 C 3.329456 4.242025 3.459045 2.493508 2.742770 15 H 4.286001 5.252969 4.295012 3.320703 3.700289 16 H 3.678261 4.416524 4.059357 2.683364 2.536877 11 12 13 14 15 11 H 0.000000 12 C 2.093444 0.000000 13 H 2.419586 1.076214 0.000000 14 C 3.478171 1.507439 2.205728 0.000000 15 H 4.208078 2.141283 2.426627 1.084307 0.000000 16 H 3.742889 2.141628 3.044815 1.083542 1.752344 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7379180 3.1527311 2.1482634 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 225.2586901621 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000004 0.000032 -0.000001 Rot= 1.000000 -0.000001 0.000140 0.000001 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=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) = -231.686042765 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001970175 0.001185422 0.000531017 2 1 -0.000087492 0.000237575 0.000316473 3 1 0.000125454 -0.000151369 0.000226567 4 6 0.001855613 -0.000074108 0.000442242 5 1 0.000029985 -0.000204598 -0.000044524 6 6 0.004284634 -0.000919349 0.000750355 7 1 0.000702865 -0.000051767 -0.000054545 8 1 0.001220014 -0.000024364 -0.000749405 9 6 -0.004255253 -0.000888730 -0.000806983 10 1 -0.001250032 -0.000027359 0.000793088 11 1 -0.000698625 -0.000055920 0.000051104 12 6 -0.001858690 -0.000090145 -0.000427333 13 1 -0.000032629 -0.000209706 0.000044303 14 6 0.001971622 0.001187102 -0.000528238 15 1 -0.000124462 -0.000150559 -0.000226450 16 1 0.000087170 0.000237876 -0.000317671 ------------------------------------------------------------------- Cartesian Forces: Max 0.004284634 RMS 0.001150957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000204319 Magnitude of corrector gradient = 0.0084197598 Magnitude of analytic gradient = 0.0079740644 Magnitude of difference = 0.0039280152 Angle between gradients (degrees)= 27.5540 Pt 21 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003526 at pt 81 Maximum DWI gradient std dev = 0.166173937 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741013 -1.188328 0.246347 2 1 0 0.750457 -1.186569 1.330677 3 1 0 1.220208 -2.103060 -0.087110 4 6 0 1.482531 0.013008 -0.285485 5 1 0 1.938545 -0.100521 -1.253746 6 6 0 1.526702 1.176926 0.326730 7 1 0 2.018076 2.028128 -0.106192 8 1 0 1.071886 1.329587 1.284639 9 6 0 -1.526114 1.177692 -0.326744 10 1 0 -1.071316 1.330115 -1.284631 11 1 0 -2.017054 2.029134 0.106181 12 6 0 -1.482520 0.013747 0.285493 13 1 0 -1.938586 -0.099565 1.253755 14 6 0 -0.741605 -1.187958 -0.246342 15 1 0 -1.221251 -2.102450 0.087123 16 1 0 -0.751055 -1.186197 -1.330673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084372 0.000000 3 H 1.085153 1.752354 0.000000 4 C 1.508609 2.141704 2.141474 0.000000 5 H 2.206283 3.044715 2.426357 1.076274 0.000000 6 C 2.493630 2.682642 3.320167 1.315851 2.073497 7 H 3.478615 3.742422 4.207573 2.092765 2.419577 8 H 2.743615 2.537022 3.699563 2.089809 3.039688 9 C 3.326612 3.676894 4.285212 3.226474 3.807496 10 H 3.459911 4.061082 4.297887 3.042236 3.332708 11 H 4.240123 4.415796 5.252834 4.057742 4.693783 12 C 2.527967 2.742144 3.453179 3.019528 3.753133 13 H 3.062765 2.901456 3.973651 3.753129 4.617327 14 C 1.562338 2.171000 2.170595 2.527970 3.062774 15 H 2.170588 2.504576 2.447669 3.453178 3.973658 16 H 2.171006 3.055704 2.504589 2.742156 2.901476 6 7 8 9 10 6 C 0.000000 7 H 1.073972 0.000000 8 H 1.071332 1.821440 0.000000 9 C 3.121972 3.651460 3.060920 0.000000 10 H 3.060988 3.379390 3.345812 1.071270 0.000000 11 H 3.651453 4.040715 3.379302 1.073965 1.821375 12 C 3.226469 4.057748 3.042157 1.315866 2.089785 13 H 3.807495 4.693794 3.332622 2.073523 3.039662 14 C 3.326605 4.240128 3.459868 2.493635 2.743618 15 H 4.285202 5.252836 4.297837 3.320174 3.699552 16 H 3.676889 4.415804 4.061052 2.682641 2.537028 11 12 13 14 15 11 H 0.000000 12 C 2.092765 0.000000 13 H 2.419596 1.076275 0.000000 14 C 3.478609 1.508608 2.206276 0.000000 15 H 4.207571 2.141471 2.426345 1.085152 0.000000 16 H 3.742414 2.141705 3.044712 1.084374 1.752355 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7397599 3.1553257 2.1496315 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 225.3292147338 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000004 -0.000028 0.000001 Rot= 1.000000 0.000000 -0.000146 -0.000001 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=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) = -231.686042956 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000802364 0.001004370 0.001616872 2 1 -0.000265180 0.000214472 -0.000160672 3 1 -0.000264060 0.000219467 0.000310837 4 6 0.001015780 -0.001036302 0.000030535 5 1 0.000001714 -0.000088506 0.000000377 6 6 0.006173843 -0.000207868 -0.000666573 7 1 0.000525945 -0.000254596 -0.000028729 8 1 -0.000080860 0.000147586 0.000936950 9 6 -0.006196955 -0.000230138 0.000714947 10 1 0.000105002 0.000151725 -0.000976641 11 1 -0.000528939 -0.000250600 0.000032156 12 6 -0.001016093 -0.001020608 -0.000041516 13 1 -0.000000146 -0.000085116 -0.000000490 14 6 -0.000801592 0.001003517 -0.001619077 15 1 0.000263279 0.000218428 -0.000311003 16 1 0.000265898 0.000214170 0.000162028 ------------------------------------------------------------------- Cartesian Forces: Max 0.006196955 RMS 0.001396415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000229853 Magnitude of corrector gradient = 0.0082820502 Magnitude of analytic gradient = 0.0096746462 Magnitude of difference = 0.0041801422 Angle between gradients (degrees)= 25.4363 Pt 21 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002356 at pt 71 Maximum DWI gradient std dev = 0.088107049 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743620 -1.188430 0.247142 2 1 0 0.750449 -1.187104 1.330619 3 1 0 1.219868 -2.103117 -0.087573 4 6 0 1.482260 0.012789 -0.285327 5 1 0 1.938865 -0.099917 -1.253338 6 6 0 1.527594 1.177212 0.327306 7 1 0 2.017879 2.028661 -0.105476 8 1 0 1.066522 1.329564 1.285427 9 6 0 -1.527007 1.177971 -0.327298 10 1 0 -1.065718 1.330100 -1.285420 11 1 0 -2.016901 2.029666 0.105457 12 6 0 -1.482257 0.013533 0.285316 13 1 0 -1.938938 -0.098927 1.253318 14 6 0 -0.744215 -1.188061 -0.247137 15 1 0 -1.220927 -2.102504 0.087585 16 1 0 -0.751039 -1.186744 -1.330613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083500 0.000000 3 H 1.084203 1.752342 0.000000 4 C 1.507328 2.141628 2.141264 0.000000 5 H 2.205654 3.044855 2.426680 1.076213 0.000000 6 C 2.493452 2.683390 3.320750 1.316532 2.073315 7 H 3.478182 3.742979 4.208174 2.093555 2.419643 8 H 2.742735 2.536841 3.700262 2.091412 3.041336 9 C 3.329502 3.678188 4.285828 3.227242 3.808256 10 H 3.459110 4.059364 4.294848 3.037710 3.327686 11 H 4.242251 4.416656 5.252983 4.057663 4.693562 12 C 2.529961 2.742109 3.452641 3.018939 3.752919 13 H 3.065213 2.902225 3.974019 3.752933 4.617433 14 C 1.567790 2.173324 2.172650 2.529958 3.065194 15 H 2.172656 2.503880 2.447071 3.452643 3.974005 16 H 2.173320 3.055589 2.503869 2.742102 2.902198 6 7 8 9 10 6 C 0.000000 7 H 1.073613 0.000000 8 H 1.074149 1.824398 0.000000 9 C 3.123954 3.652272 3.057818 0.000000 10 H 3.057699 3.374734 3.340015 1.074211 0.000000 11 H 3.652306 4.040290 3.374902 1.073619 1.824468 12 C 3.227245 4.057636 3.037833 1.316515 2.091426 13 H 3.808264 4.693544 3.327823 2.073283 3.041352 14 C 3.329507 4.242232 3.459185 2.493451 2.742723 15 H 4.285834 5.252967 4.294920 3.320742 3.700271 16 H 3.678200 4.416639 4.059434 2.683401 2.536842 11 12 13 14 15 11 H 0.000000 12 C 2.093558 0.000000 13 H 2.419622 1.076213 0.000000 14 C 3.478192 1.507330 2.205662 0.000000 15 H 4.208174 2.141263 2.426685 1.084205 0.000000 16 H 3.742993 2.141628 3.044857 1.083498 1.752341 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7379056 3.1527128 2.1482739 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 225.2580120826 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000004 0.000026 -0.000001 Rot= 1.000000 0.000000 0.000147 0.000001 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=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) = -231.686041760 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002131357 0.001208150 0.000505926 2 1 -0.000061652 0.000237910 0.000343526 3 1 0.000182125 -0.000198638 0.000217208 4 6 0.001880663 0.000010159 0.000455245 5 1 0.000032724 -0.000209799 -0.000044202 6 6 0.004341214 -0.000931126 0.000734140 7 1 0.000650822 -0.000101389 -0.000033339 8 1 0.001220037 -0.000017741 -0.000772452 9 6 -0.004315098 -0.000902854 -0.000784500 10 1 -0.001246736 -0.000020224 0.000810744 11 1 -0.000647012 -0.000105042 0.000030332 12 6 -0.001883534 -0.000004865 -0.000441559 13 1 -0.000035099 -0.000214395 0.000043940 14 6 0.002132663 0.001209362 -0.000503084 15 1 -0.000181085 -0.000197749 -0.000217141 16 1 0.000061327 0.000238242 -0.000344783 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341214 RMS 0.001174094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000224786 Magnitude of corrector gradient = 0.0084270497 Magnitude of analytic gradient = 0.0081343587 Magnitude of difference = 0.0041680921 Angle between gradients (degrees)= 29.0844 Pt 21 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003902 at pt -1 Maximum DWI gradient std dev = 0.166885280 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740906 -1.188360 0.246338 2 1 0 0.750560 -1.186546 1.330713 3 1 0 1.220459 -2.103075 -0.087007 4 6 0 1.482524 0.013051 -0.285489 5 1 0 1.938508 -0.100491 -1.253778 6 6 0 1.526730 1.176909 0.326722 7 1 0 2.017726 2.028151 -0.106320 8 1 0 1.071940 1.329588 1.284663 9 6 0 -1.526143 1.177675 -0.326735 10 1 0 -1.071355 1.330118 -1.284654 11 1 0 -2.016708 2.029157 0.106309 12 6 0 -1.482514 0.013790 0.285496 13 1 0 -1.938551 -0.099534 1.253786 14 6 0 -0.741498 -1.187990 -0.246333 15 1 0 -1.221502 -2.102464 0.087019 16 1 0 -0.751159 -1.186175 -1.330709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084419 0.000000 3 H 1.085262 1.752358 0.000000 4 C 1.508717 2.141708 2.141509 0.000000 5 H 2.206368 3.044721 2.426374 1.076288 0.000000 6 C 2.493688 2.682603 3.320131 1.315798 2.073474 7 H 3.478589 3.742332 4.207497 2.092647 2.419515 8 H 2.743677 2.536994 3.699556 2.089792 3.039696 9 C 3.326566 3.676962 4.285395 3.226473 3.807483 10 H 3.459907 4.061171 4.298090 3.042251 3.332698 11 H 4.239865 4.415618 5.252805 4.057439 4.693503 12 C 2.527902 2.742244 3.453395 3.019515 3.753108 13 H 3.062675 2.901522 3.973820 3.753105 4.617301 14 C 1.562128 2.171016 2.170723 2.527905 3.062684 15 H 2.170717 2.504937 2.448154 3.453393 3.973826 16 H 2.171023 3.055867 2.504950 2.742255 2.901540 6 7 8 9 10 6 C 0.000000 7 H 1.073879 0.000000 8 H 1.071353 1.821355 0.000000 9 C 3.122025 3.651151 3.060999 0.000000 10 H 3.061054 3.379075 3.345908 1.071298 0.000000 11 H 3.651146 4.040034 3.379003 1.073873 1.821297 12 C 3.226468 4.057444 3.042185 1.315811 2.089771 13 H 3.807483 4.693512 3.332626 2.073497 3.039672 14 C 3.326559 4.239868 3.459870 2.493692 2.743680 15 H 4.285385 5.252805 4.298047 3.320137 3.699547 16 H 3.676958 4.415625 4.061148 2.682601 2.537002 11 12 13 14 15 11 H 0.000000 12 C 2.092648 0.000000 13 H 2.419532 1.076289 0.000000 14 C 3.478584 1.508715 2.206361 0.000000 15 H 4.207495 2.141507 2.426362 1.085261 0.000000 16 H 3.742324 2.141708 3.044717 1.084421 1.752359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7396948 3.1553898 2.1496543 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 225.3297512064 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000003 -0.000023 0.000001 Rot= 1.000000 0.000000 -0.000151 -0.000001 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=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) = -231.686041979 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000968445 0.000978704 0.001645816 2 1 -0.000291180 0.000214930 -0.000189105 3 1 -0.000324283 0.000269818 0.000319104 4 6 0.000990621 -0.001124210 -0.000000552 5 1 -0.000008554 -0.000085800 0.000006275 6 6 0.006111620 -0.000190476 -0.000609279 7 1 0.000579922 -0.000205541 -0.000047370 8 1 -0.000074933 0.000141146 0.000925474 9 6 -0.006131874 -0.000210620 0.000652842 10 1 0.000096303 0.000144785 -0.000961117 11 1 -0.000582631 -0.000201776 0.000050540 12 6 -0.000991145 -0.001109704 -0.000009584 13 1 0.000009774 -0.000082779 -0.000006286 14 6 -0.000967512 0.000978190 -0.001648014 15 1 0.000323492 0.000268738 -0.000319237 16 1 0.000291935 0.000214597 0.000190492 ------------------------------------------------------------------- Cartesian Forces: Max 0.006131874 RMS 0.001392010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000251947 Magnitude of corrector gradient = 0.0083278464 Magnitude of analytic gradient = 0.0096441254 Magnitude of difference = 0.0043982115 Angle between gradients (degrees)= 27.0817 Pt 21 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002596 at pt 71 Maximum DWI gradient std dev = 0.095196931 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743742 -1.188404 0.247151 2 1 0 0.750334 -1.187129 1.330585 3 1 0 1.219606 -2.103113 -0.087673 4 6 0 1.482239 0.012750 -0.285322 5 1 0 1.938802 -0.099886 -1.253351 6 6 0 1.527541 1.177229 0.327324 7 1 0 2.018209 2.028653 -0.105355 8 1 0 1.066622 1.329499 1.285540 9 6 0 -1.526953 1.177988 -0.327317 10 1 0 -1.065824 1.330035 -1.285531 11 1 0 -2.017230 2.029659 0.105335 12 6 0 -1.482236 0.013494 0.285311 13 1 0 -1.938876 -0.098898 1.253332 14 6 0 -0.744336 -1.188034 -0.247147 15 1 0 -1.220665 -2.102501 0.087686 16 1 0 -0.750924 -1.186769 -1.330578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083454 0.000000 3 H 1.084089 1.752341 0.000000 4 C 1.507208 2.141623 2.141242 0.000000 5 H 2.205572 3.044878 2.426719 1.076205 0.000000 6 C 2.493389 2.683426 3.320797 1.316586 2.073329 7 H 3.478215 3.743085 4.208274 2.093685 2.419686 8 H 2.742688 2.536826 3.700263 2.091453 3.041350 9 C 3.329546 3.678105 4.285632 3.227194 3.808144 10 H 3.459216 4.059385 4.294713 3.037809 3.327685 11 H 4.242523 4.416828 5.253015 4.057933 4.693739 12 C 2.530018 2.741981 3.452405 3.018897 3.752845 13 H 3.065267 2.902080 3.973813 3.752860 4.617343 14 C 1.568026 2.173310 2.172526 2.530015 3.065248 15 H 2.172533 2.503506 2.446564 3.452407 3.973799 16 H 2.173306 3.055415 2.503495 2.741974 2.902052 6 7 8 9 10 6 C 0.000000 7 H 1.073727 0.000000 8 H 1.074155 1.824533 0.000000 9 C 3.123858 3.652544 3.057923 0.000000 10 H 3.057809 3.375225 3.340319 1.074213 0.000000 11 H 3.652577 4.040936 3.375388 1.073733 1.824598 12 C 3.227197 4.057907 3.037927 1.316571 2.091465 13 H 3.808154 4.693723 3.327818 2.073299 3.041364 14 C 3.329552 4.242504 3.459288 2.493387 2.742676 15 H 4.285638 5.253000 4.294783 3.320790 3.700271 16 H 3.678115 4.416810 4.059452 2.683436 2.536828 11 12 13 14 15 11 H 0.000000 12 C 2.093688 0.000000 13 H 2.419667 1.076205 0.000000 14 C 3.478225 1.507209 2.205580 0.000000 15 H 4.208274 2.141240 2.426723 1.084090 0.000000 16 H 3.743099 2.141623 3.044879 1.083452 1.752339 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7379185 3.1526974 2.1482808 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 225.2574655819 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000003 0.000021 -0.000001 Rot= 1.000000 0.000000 0.000154 0.000001 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=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) = -231.686040390 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002309050 0.001234694 0.000481109 2 1 -0.000033289 0.000237256 0.000371830 3 1 0.000246270 -0.000251084 0.000206911 4 6 0.001906913 0.000104451 0.000477574 5 1 0.000039704 -0.000214313 -0.000046957 6 6 0.004418858 -0.000942371 0.000696251 7 1 0.000585001 -0.000160971 -0.000008247 8 1 0.001215269 -0.000010096 -0.000783833 9 6 -0.004394721 -0.000915768 -0.000742706 10 1 -0.001239993 -0.000012231 0.000818942 11 1 -0.000581387 -0.000164451 0.000005441 12 6 -0.001909740 0.000090417 -0.000464764 13 1 -0.000041894 -0.000218618 0.000046667 14 6 0.002310354 0.001235650 -0.000478242 15 1 -0.000245242 -0.000250172 -0.000206863 16 1 0.000032948 0.000237608 -0.000373114 ------------------------------------------------------------------- Cartesian Forces: Max 0.004418858 RMS 0.001202336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000251804 Magnitude of corrector gradient = 0.0084356228 Magnitude of analytic gradient = 0.0083300311 Magnitude of difference = 0.0044389986 Angle between gradients (degrees)= 30.6980 Pt 21 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004382 at pt -1 Maximum DWI gradient std dev = 0.168458171 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740793 -1.188397 0.246332 2 1 0 0.750672 -1.186512 1.330752 3 1 0 1.220746 -2.103092 -0.086884 4 6 0 1.482521 0.013098 -0.285496 5 1 0 1.938520 -0.100489 -1.253788 6 6 0 1.526766 1.176894 0.326707 7 1 0 2.017355 2.028158 -0.106456 8 1 0 1.071915 1.329627 1.284634 9 6 0 -1.526179 1.177660 -0.326720 10 1 0 -1.071322 1.330159 -1.284624 11 1 0 -2.016338 2.029164 0.106445 12 6 0 -1.482511 0.013837 0.285502 13 1 0 -1.938564 -0.099530 1.253795 14 6 0 -0.741385 -1.188027 -0.246327 15 1 0 -1.221789 -2.102481 0.086897 16 1 0 -0.751271 -1.186141 -1.330749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084467 0.000000 3 H 1.085382 1.752364 0.000000 4 C 1.508838 2.141710 2.141549 0.000000 5 H 2.206457 3.044713 2.426373 1.076302 0.000000 6 C 2.493755 2.682558 3.320093 1.315740 2.073455 7 H 3.478548 3.742213 4.207398 2.092504 2.419447 8 H 2.743749 2.536983 3.699564 2.089774 3.039708 9 C 3.326526 3.677033 4.285610 3.226481 3.807526 10 H 3.459871 4.061217 4.298298 3.042207 3.332695 11 H 4.239580 4.415410 5.252773 4.057111 4.693246 12 C 2.527841 2.742351 3.453644 3.019512 3.753124 13 H 3.062607 2.901627 3.974030 3.753121 4.617332 14 C 1.561911 2.171040 2.170881 2.527844 3.062615 15 H 2.170875 2.505350 2.448709 3.453642 3.974036 16 H 2.171046 3.056046 2.505364 2.742363 2.901644 6 7 8 9 10 6 C 0.000000 7 H 1.073759 0.000000 8 H 1.071373 1.821245 0.000000 9 C 3.122088 3.650821 3.060988 0.000000 10 H 3.061036 3.378640 3.345826 1.071322 0.000000 11 H 3.650817 4.039308 3.378578 1.073753 1.821191 12 C 3.226476 4.057115 3.042147 1.315753 2.089754 13 H 3.807526 4.693254 3.332630 2.073476 3.039686 14 C 3.326519 4.239583 3.459839 2.493760 2.743753 15 H 4.285600 5.252773 4.298258 3.320099 3.699558 16 H 3.677030 4.415416 4.061197 2.682557 2.536991 11 12 13 14 15 11 H 0.000000 12 C 2.092504 0.000000 13 H 2.419462 1.076303 0.000000 14 C 3.478544 1.508836 2.206451 0.000000 15 H 4.207396 2.141547 2.426361 1.085381 0.000000 16 H 3.742206 2.141711 3.044709 1.084469 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7396252 3.1554492 2.1496675 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 225.3301696416 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000003 -0.000018 0.000001 Rot= 1.000000 0.000000 -0.000158 -0.000001 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=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) = -231.686040696 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001144356 0.000952277 0.001672690 2 1 -0.000319521 0.000214831 -0.000218187 3 1 -0.000391450 0.000325742 0.000328522 4 6 0.000966771 -0.001224032 -0.000029004 5 1 -0.000019353 -0.000081354 0.000011790 6 6 0.006031474 -0.000179384 -0.000548286 7 1 0.000646017 -0.000141883 -0.000072620 8 1 -0.000065712 0.000132346 0.000916232 9 6 -0.006049938 -0.000197972 0.000588579 10 1 0.000085364 0.000135649 -0.000949281 11 1 -0.000648593 -0.000138171 0.000075670 12 6 -0.000967361 -0.001210586 0.000019586 13 1 0.000020362 -0.000078561 -0.000011753 14 6 -0.001143411 0.000951969 -0.001674890 15 1 0.000390691 0.000324652 -0.000328643 16 1 0.000320305 0.000214478 0.000219594 ------------------------------------------------------------------- Cartesian Forces: Max 0.006049938 RMS 0.001387321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000280383 Magnitude of corrector gradient = 0.0083839577 Magnitude of analytic gradient = 0.0096116409 Magnitude of difference = 0.0046521004 Angle between gradients (degrees)= 28.9469 Pt 21 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002905 at pt 72 Maximum DWI gradient std dev = 0.101799523 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743869 -1.188372 0.247159 2 1 0 0.750201 -1.187150 1.330545 3 1 0 1.219307 -2.103109 -0.087782 4 6 0 1.482220 0.012704 -0.285317 5 1 0 1.938758 -0.099871 -1.253352 6 6 0 1.527473 1.177250 0.327340 7 1 0 2.018628 2.028629 -0.105209 8 1 0 1.066713 1.329448 1.285632 9 6 0 -1.526885 1.178009 -0.327334 10 1 0 -1.065919 1.329983 -1.285623 11 1 0 -2.017649 2.029635 0.105189 12 6 0 -1.482217 0.013448 0.285307 13 1 0 -1.938832 -0.098884 1.253333 14 6 0 -0.744463 -1.188003 -0.247154 15 1 0 -1.220366 -2.102497 0.087794 16 1 0 -0.750791 -1.186790 -1.330538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083406 0.000000 3 H 1.083961 1.752340 0.000000 4 C 1.507076 2.141614 2.141217 0.000000 5 H 2.205477 3.044892 2.426752 1.076193 0.000000 6 C 2.493317 2.683460 3.320851 1.316648 2.073350 7 H 3.478257 3.743198 4.208382 2.093831 2.419737 8 H 2.742640 2.536821 3.700271 2.091493 3.041358 9 C 3.329583 3.677996 4.285404 3.227137 3.808040 10 H 3.459316 4.059382 4.294555 3.037902 3.327703 11 H 4.242842 4.417035 5.253065 4.058273 4.693994 12 C 2.530076 2.741833 3.452136 3.018857 3.752783 13 H 3.065332 2.901928 3.973582 3.752798 4.617270 14 C 1.568272 2.173282 2.172374 2.530073 3.065312 15 H 2.172381 2.503083 2.445982 3.452138 3.973568 16 H 2.173278 3.055216 2.503072 2.741826 2.901900 6 7 8 9 10 6 C 0.000000 7 H 1.073862 0.000000 8 H 1.074145 1.824674 0.000000 9 C 3.123731 3.652883 3.057996 0.000000 10 H 3.057884 3.375783 3.340579 1.074200 0.000000 11 H 3.652916 4.041756 3.375943 1.073868 1.824736 12 C 3.227140 4.058247 3.038017 1.316633 2.091504 13 H 3.808051 4.693979 3.327834 2.073321 3.041371 14 C 3.329588 4.242822 3.459386 2.493316 2.742627 15 H 4.285410 5.253050 4.294623 3.320844 3.700277 16 H 3.678006 4.417016 4.059448 2.683470 2.536822 11 12 13 14 15 11 H 0.000000 12 C 2.093833 0.000000 13 H 2.419719 1.076193 0.000000 14 C 3.478267 1.507077 2.205485 0.000000 15 H 4.208382 2.141215 2.426755 1.083962 0.000000 16 H 3.743211 2.141614 3.044893 1.083403 1.752338 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7379487 3.1526929 2.1482918 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 225.2571792390 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000003 0.000015 -0.000001 Rot= 1.000000 0.000000 0.000162 0.000001 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=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) = -231.686038594 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002501521 0.001265438 0.000458179 2 1 -0.000001845 0.000235903 0.000401701 3 1 0.000318422 -0.000309868 0.000195239 4 6 0.001933718 0.000208904 0.000505364 5 1 0.000049129 -0.000218411 -0.000051232 6 6 0.004518442 -0.000952998 0.000640226 7 1 0.000506848 -0.000230420 0.000020735 8 1 0.001203919 -0.000000967 -0.000785557 9 6 -0.004495420 -0.000927414 -0.000684430 10 1 -0.001227574 -0.000002876 0.000818940 11 1 -0.000503283 -0.000233932 -0.000023486 12 6 -0.001936578 0.000195640 -0.000493122 13 1 -0.000051195 -0.000222573 0.000050921 14 6 0.002502891 0.001266246 -0.000455264 15 1 -0.000317430 -0.000308946 -0.000195194 16 1 0.000001477 0.000236275 -0.000403019 ------------------------------------------------------------------- Cartesian Forces: Max 0.004518442 RMS 0.001236271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000287071 Magnitude of corrector gradient = 0.0084472861 Magnitude of analytic gradient = 0.0085651346 Magnitude of difference = 0.0047481343 Angle between gradients (degrees)= 32.4033 Pt 21 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004981 at pt -1 Maximum DWI gradient std dev = 0.170607539 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740680 -1.188440 0.246329 2 1 0 0.750793 -1.186471 1.330795 3 1 0 1.221067 -2.103113 -0.086745 4 6 0 1.482518 0.013149 -0.285503 5 1 0 1.938558 -0.100497 -1.253785 6 6 0 1.526808 1.176880 0.326690 7 1 0 2.016955 2.028159 -0.106600 8 1 0 1.071835 1.329687 1.284581 9 6 0 -1.526221 1.177645 -0.326702 10 1 0 -1.071238 1.330219 -1.284572 11 1 0 -2.015939 2.029163 0.106589 12 6 0 -1.482508 0.013888 0.285508 13 1 0 -1.938601 -0.099539 1.253792 14 6 0 -0.741272 -1.188070 -0.246324 15 1 0 -1.222110 -2.102502 0.086758 16 1 0 -0.751392 -1.186101 -1.330792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084515 0.000000 3 H 1.085513 1.752373 0.000000 4 C 1.508968 2.141712 2.141594 0.000000 5 H 2.206552 3.044697 2.426364 1.076317 0.000000 6 C 2.493831 2.682509 3.320054 1.315679 2.073435 7 H 3.478498 3.742074 4.207284 2.092342 2.419371 8 H 2.743828 2.536978 3.699584 2.089760 3.039727 9 C 3.326494 3.677109 4.285854 3.226493 3.807601 10 H 3.459818 4.061240 4.298513 3.042118 3.332682 11 H 4.239274 4.415177 5.252742 4.056754 4.692986 12 C 2.527784 2.742466 3.453923 3.019509 3.753159 13 H 3.062553 2.901757 3.974274 3.753156 4.617392 14 C 1.561693 2.171074 2.171069 2.527786 3.062561 15 H 2.171063 2.505810 2.449330 3.453921 3.974280 16 H 2.171081 3.056240 2.505824 2.742478 2.901774 6 7 8 9 10 6 C 0.000000 7 H 1.073621 0.000000 8 H 1.071403 1.821126 0.000000 9 C 3.122163 3.650468 3.060922 0.000000 10 H 3.060967 3.378117 3.345641 1.071355 0.000000 11 H 3.650464 4.038526 3.378059 1.073615 1.821075 12 C 3.226488 4.056758 3.042063 1.315691 2.089741 13 H 3.807600 4.692994 3.332621 2.073455 3.039706 14 C 3.326487 4.239277 3.459787 2.493835 2.743832 15 H 4.285844 5.252741 4.298475 3.320060 3.699578 16 H 3.677107 4.415185 4.061222 2.682509 2.536987 11 12 13 14 15 11 H 0.000000 12 C 2.092342 0.000000 13 H 2.419386 1.076317 0.000000 14 C 3.478493 1.508967 2.206546 0.000000 15 H 4.207281 2.141592 2.426353 1.085511 0.000000 16 H 3.742068 2.141712 3.044693 1.084517 1.752374 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7395442 3.1555035 2.1496735 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 225.3303555817 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000003 -0.000012 0.000001 Rot= 1.000000 0.000000 -0.000166 -0.000001 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=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) = -231.686039089 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001325613 0.000924530 0.001697207 2 1 -0.000349895 0.000214478 -0.000247836 3 1 -0.000464505 0.000386374 0.000338630 4 6 0.000944858 -0.001332546 -0.000056999 5 1 -0.000030933 -0.000076197 0.000017379 6 6 0.005933549 -0.000172108 -0.000477158 7 1 0.000721385 -0.000067432 -0.000102336 8 1 -0.000050451 0.000121428 0.000901864 9 6 -0.005950902 -0.000189673 0.000515313 10 1 0.000069071 0.000124507 -0.000933306 11 1 -0.000723928 -0.000063652 0.000105358 12 6 -0.000945452 -0.001319922 0.000048117 13 1 0.000031812 -0.000073532 -0.000017317 14 6 -0.001324725 0.000924360 -0.001699446 15 1 0.000463791 0.000385279 -0.000338749 16 1 0.000350711 0.000214106 0.000249280 ------------------------------------------------------------------- Cartesian Forces: Max 0.005950902 RMS 0.001382241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000316010 Magnitude of corrector gradient = 0.0084506081 Magnitude of analytic gradient = 0.0095764483 Magnitude of difference = 0.0049355795 Angle between gradients (degrees)= 30.9824 Pt 21 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003303 at pt 73 Maximum DWI gradient std dev = 0.109046724 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743997 -1.188338 0.247163 2 1 0 0.750053 -1.187166 1.330502 3 1 0 1.218975 -2.103105 -0.087897 4 6 0 1.482200 0.012654 -0.285313 5 1 0 1.938718 -0.099866 -1.253348 6 6 0 1.527389 1.177273 0.327353 7 1 0 2.019110 2.028594 -0.105048 8 1 0 1.066823 1.329402 1.285718 9 6 0 -1.526801 1.178031 -0.327347 10 1 0 -1.066031 1.329936 -1.285709 11 1 0 -2.018132 2.029600 0.105027 12 6 0 -1.482196 0.013398 0.285303 13 1 0 -1.938793 -0.098879 1.253329 14 6 0 -0.744590 -1.187969 -0.247158 15 1 0 -1.220033 -2.102493 0.087909 16 1 0 -0.750642 -1.186806 -1.330495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083356 0.000000 3 H 1.083822 1.752338 0.000000 4 C 1.506936 2.141603 2.141190 0.000000 5 H 2.205372 3.044902 2.426783 1.076179 0.000000 6 C 2.493240 2.683492 3.320908 1.316715 2.073376 7 H 3.478306 3.743316 4.208497 2.093987 2.419792 8 H 2.742595 2.536821 3.700280 2.091531 3.041359 9 C 3.329608 3.677864 4.285147 3.227067 3.807929 10 H 3.459422 4.059374 4.294389 3.038010 3.327746 11 H 4.243192 4.417263 5.253126 4.058664 4.694302 12 C 2.530130 2.741665 3.451839 3.018816 3.752723 13 H 3.065396 2.901761 3.973325 3.752739 4.617199 14 C 1.568517 2.173239 2.172194 2.530127 3.065376 15 H 2.172201 2.502618 2.445336 3.451841 3.973311 16 H 2.173235 3.054993 2.502607 2.741658 2.901732 6 7 8 9 10 6 C 0.000000 7 H 1.074015 0.000000 8 H 1.074117 1.824815 0.000000 9 C 3.123573 3.653267 3.058068 0.000000 10 H 3.057957 3.376415 3.340853 1.074170 0.000000 11 H 3.653301 4.042704 3.376574 1.074021 1.824876 12 C 3.227070 4.058637 3.038124 1.316701 2.091541 13 H 3.807941 4.694287 3.327877 2.073348 3.041371 14 C 3.329613 4.243172 3.459492 2.493239 2.742582 15 H 4.285152 5.253110 4.294457 3.320902 3.700286 16 H 3.677873 4.417243 4.059439 2.683502 2.536822 11 12 13 14 15 11 H 0.000000 12 C 2.093990 0.000000 13 H 2.419775 1.076179 0.000000 14 C 3.478317 1.506937 2.205380 0.000000 15 H 4.208497 2.141189 2.426786 1.083823 0.000000 16 H 3.743330 2.141603 3.044903 1.083354 1.752337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7379916 3.1527049 2.1483106 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 225.2572352465 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000003 0.000008 -0.000001 Rot= 1.000000 0.000000 0.000170 0.000001 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=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) = -231.686036340 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002702009 0.001299789 0.000438711 2 1 0.000032109 0.000233950 0.000432340 3 1 0.000396926 -0.000373731 0.000182424 4 6 0.001959541 0.000320565 0.000536401 5 1 0.000060026 -0.000222002 -0.000056345 6 6 0.004640045 -0.000962262 0.000567497 7 1 0.000418230 -0.000308532 0.000053116 8 1 0.001184419 0.000009802 -0.000777220 9 6 -0.004617583 -0.000937168 -0.000610565 10 1 -0.001207591 0.000008035 0.000809814 11 1 -0.000414619 -0.000312206 -0.000055907 12 6 -0.001962468 0.000307820 -0.000524481 13 1 -0.000062012 -0.000226115 0.000056015 14 6 0.002703477 0.001300506 -0.000435707 15 1 -0.000395974 -0.000372796 -0.000182375 16 1 -0.000032517 0.000234346 -0.000433718 ------------------------------------------------------------------- Cartesian Forces: Max 0.004640045 RMS 0.001275591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000331419 Magnitude of corrector gradient = 0.0084628167 Magnitude of analytic gradient = 0.0088375540 Magnitude of difference = 0.0050903112 Angle between gradients (degrees)= 34.1354 Pt 21 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005705 at pt -1 Maximum DWI gradient std dev = 0.173202381 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740572 -1.188486 0.246330 2 1 0 0.750919 -1.186427 1.330842 3 1 0 1.221411 -2.103137 -0.086595 4 6 0 1.482514 0.013202 -0.285509 5 1 0 1.938610 -0.100510 -1.253775 6 6 0 1.526855 1.176867 0.326673 7 1 0 2.016538 2.028156 -0.106748 8 1 0 1.071710 1.329757 1.284520 9 6 0 -1.526269 1.177632 -0.326684 10 1 0 -1.071111 1.330290 -1.284510 11 1 0 -2.015521 2.029160 0.106737 12 6 0 -1.482505 0.013942 0.285515 13 1 0 -1.938653 -0.099550 1.253781 14 6 0 -0.741164 -1.188117 -0.246325 15 1 0 -1.222454 -2.102525 0.086608 16 1 0 -0.751519 -1.186057 -1.330838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084563 0.000000 3 H 1.085647 1.752383 0.000000 4 C 1.509102 2.141712 2.141643 0.000000 5 H 2.206650 3.044679 2.426355 1.076333 0.000000 6 C 2.493911 2.682459 3.320016 1.315617 2.073414 7 H 3.478439 3.741924 4.207162 2.092169 2.419289 8 H 2.743910 2.536974 3.699612 2.089753 3.039757 9 C 3.326474 3.677194 4.286120 3.226510 3.807693 10 H 3.459755 4.061247 4.298729 3.041994 3.332649 11 H 4.238960 4.414932 5.252712 4.056377 4.692722 12 C 2.527734 2.742586 3.454221 3.019504 3.753203 13 H 3.062513 2.901903 3.974540 3.753201 4.617468 14 C 1.561490 2.171122 2.171284 2.527736 3.062521 15 H 2.171278 2.506303 2.449995 3.454219 3.974546 16 H 2.171129 3.056446 2.506318 2.742597 2.901921 6 7 8 9 10 6 C 0.000000 7 H 1.073469 0.000000 8 H 1.071449 1.821012 0.000000 9 C 3.122250 3.650101 3.060820 0.000000 10 H 3.060863 3.377531 3.345385 1.071403 0.000000 11 H 3.650097 4.037707 3.377475 1.073463 1.820961 12 C 3.226505 4.056380 3.041939 1.315628 2.089736 13 H 3.807692 4.692729 3.332590 2.073434 3.039736 14 C 3.326468 4.238963 3.459724 2.493915 2.743914 15 H 4.286111 5.252711 4.298691 3.320022 3.699607 16 H 3.677192 4.414940 4.061230 2.682459 2.536984 11 12 13 14 15 11 H 0.000000 12 C 2.092169 0.000000 13 H 2.419303 1.076333 0.000000 14 C 3.478435 1.509100 2.206643 0.000000 15 H 4.207158 2.141640 2.426343 1.085646 0.000000 16 H 3.741917 2.141713 3.044674 1.084565 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7394497 3.1555491 2.1496723 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 225.3302021448 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000003 -0.000005 0.000001 Rot= 1.000000 0.000000 -0.000172 -0.000001 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=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) = -231.686037198 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001503248 0.000896290 0.001717673 2 1 -0.000381161 0.000213988 -0.000276807 3 1 -0.000540577 0.000449399 0.000348928 4 6 0.000926306 -0.001444842 -0.000084298 5 1 -0.000043051 -0.000070948 0.000023016 6 6 0.005819454 -0.000168392 -0.000394116 7 1 0.000802812 0.000014363 -0.000134858 8 1 -0.000027560 0.000108665 0.000878452 9 6 -0.005836093 -0.000185333 0.000430860 10 1 0.000045560 0.000111590 -0.000908893 11 1 -0.000805383 0.000018284 0.000137910 12 6 -0.000926884 -0.001432823 0.000075799 13 1 0.000043846 -0.000068353 -0.000022940 14 6 -0.001502442 0.000896219 -0.001719989 15 1 0.000539910 0.000448295 -0.000349048 16 1 0.000382014 0.000213597 0.000278310 ------------------------------------------------------------------- Cartesian Forces: Max 0.005836093 RMS 0.001376665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000358392 Magnitude of corrector gradient = 0.0085262933 Magnitude of analytic gradient = 0.0095378143 Magnitude of difference = 0.0052346961 Angle between gradients (degrees)= 33.0901 Pt 21 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003795 at pt 74 Maximum DWI gradient std dev = 0.117174663 at pt 60 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744118 -1.188302 0.247164 2 1 0 0.749893 -1.187176 1.330456 3 1 0 1.218624 -2.103101 -0.088013 4 6 0 1.482179 0.012601 -0.285310 5 1 0 1.938679 -0.099868 -1.253343 6 6 0 1.527293 1.177296 0.327362 7 1 0 2.019632 2.028549 -0.104881 8 1 0 1.066965 1.329359 1.285799 9 6 0 -1.526705 1.178055 -0.327356 10 1 0 -1.066172 1.329893 -1.285790 11 1 0 -2.018654 2.029556 0.104860 12 6 0 -1.482175 0.013345 0.285300 13 1 0 -1.938755 -0.098880 1.253324 14 6 0 -0.744712 -1.187932 -0.247159 15 1 0 -1.219682 -2.102490 0.088025 16 1 0 -0.750481 -1.186816 -1.330449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083308 0.000000 3 H 1.083678 1.752336 0.000000 4 C 1.506794 2.141590 2.141164 0.000000 5 H 2.205263 3.044909 2.426813 1.076164 0.000000 6 C 2.493160 2.683520 3.320967 1.316784 2.073407 7 H 3.478362 3.743437 4.208615 2.094149 2.419851 8 H 2.742555 2.536824 3.700290 2.091564 3.041351 9 C 3.329618 3.677711 4.284869 3.226985 3.807811 10 H 3.459537 4.059368 4.294230 3.038143 3.327822 11 H 4.243556 4.417499 5.253192 4.059085 4.694640 12 C 2.530176 2.741483 3.451525 3.018773 3.752664 13 H 3.065453 2.901579 3.973050 3.752680 4.617129 14 C 1.568748 2.173180 2.171992 2.530173 3.065433 15 H 2.171998 2.502130 2.444652 3.451527 3.973035 16 H 2.173175 3.054756 2.502119 2.741475 2.901549 6 7 8 9 10 6 C 0.000000 7 H 1.074180 0.000000 8 H 1.074070 1.824947 0.000000 9 C 3.123389 3.653675 3.058151 0.000000 10 H 3.058040 3.377108 3.341159 1.074123 0.000000 11 H 3.653710 4.043730 3.377268 1.074187 1.825009 12 C 3.226988 4.059057 3.038257 1.316770 2.091574 13 H 3.807824 4.694625 3.327953 2.073379 3.041363 14 C 3.329623 4.243535 3.459608 2.493159 2.742541 15 H 4.284875 5.253175 4.294299 3.320961 3.700295 16 H 3.677719 4.417479 4.059433 2.683530 2.536824 11 12 13 14 15 11 H 0.000000 12 C 2.094153 0.000000 13 H 2.419833 1.076164 0.000000 14 C 3.478372 1.506795 2.205272 0.000000 15 H 4.208615 2.141162 2.426816 1.083679 0.000000 16 H 3.743450 2.141590 3.044911 1.083306 1.752335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7380444 3.1527369 2.1483389 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 225.2577031656 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000003 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000176 0.000001 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=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) = -231.686033672 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002899611 0.001336382 0.000424605 2 1 0.000067140 0.000231478 0.000462169 3 1 0.000478319 -0.000439891 0.000169010 4 6 0.001982379 0.000434022 0.000568613 5 1 0.000071619 -0.000224855 -0.000061857 6 6 0.004781122 -0.000969128 0.000479951 7 1 0.000322574 -0.000392499 0.000087719 8 1 0.001155876 0.000022057 -0.000757806 9 6 -0.004758901 -0.000944157 -0.000522556 10 1 -0.001178907 0.000020377 0.000790161 11 1 -0.000318861 -0.000396412 -0.000090608 12 6 -0.001985386 0.000421597 -0.000556847 13 1 -0.000073550 -0.000228975 0.000061507 14 6 0.002901188 0.001337038 -0.000421478 15 1 -0.000477404 -0.000438935 -0.000168956 16 1 -0.000067597 0.000231901 -0.000463628 ------------------------------------------------------------------- Cartesian Forces: Max 0.004781122 RMS 0.001318869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000384037 Magnitude of corrector gradient = 0.0084818457 Magnitude of analytic gradient = 0.0091373910 Magnitude of difference = 0.0054487752 Angle between gradients (degrees)= 35.7833 Pt 21 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006527 at pt -1 Maximum DWI gradient std dev = 0.176056620 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740478 -1.188535 0.246337 2 1 0 0.751046 -1.186383 1.330888 3 1 0 1.221760 -2.103162 -0.086442 4 6 0 1.482509 0.013256 -0.285515 5 1 0 1.938671 -0.100522 -1.253758 6 6 0 1.526908 1.176855 0.326658 7 1 0 2.016120 2.028151 -0.106891 8 1 0 1.071546 1.329833 1.284459 9 6 0 -1.526321 1.177620 -0.326669 10 1 0 -1.070945 1.330366 -1.284449 11 1 0 -2.015104 2.029155 0.106881 12 6 0 -1.482499 0.013996 0.285520 13 1 0 -1.938713 -0.099562 1.253765 14 6 0 -0.741071 -1.188165 -0.246331 15 1 0 -1.222803 -2.102551 0.086455 16 1 0 -0.751646 -1.186012 -1.330886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084606 0.000000 3 H 1.085779 1.752393 0.000000 4 C 1.509230 2.141712 2.141692 0.000000 5 H 2.206745 3.044658 2.426347 1.076348 0.000000 6 C 2.493991 2.682411 3.319982 1.315557 2.073392 7 H 3.478376 3.741770 4.207039 2.091996 2.419205 8 H 2.743990 2.536970 3.699647 2.089756 3.039797 9 C 3.326471 3.677283 4.286396 3.226530 3.807796 10 H 3.459685 4.061240 4.298934 3.041837 3.332592 11 H 4.238656 4.414687 5.252685 4.055997 4.692461 12 C 2.527695 2.742704 3.454523 3.019495 3.753251 13 H 3.062489 2.902057 3.974815 3.753248 4.617551 14 C 1.561317 2.171184 2.171517 2.527697 3.062498 15 H 2.171511 2.506803 2.450670 3.454520 3.974822 16 H 2.171191 3.056653 2.506818 2.742716 2.902076 6 7 8 9 10 6 C 0.000000 7 H 1.073312 0.000000 8 H 1.071513 1.820913 0.000000 9 C 3.122346 3.649740 3.060689 0.000000 10 H 3.060731 3.376910 3.345079 1.071467 0.000000 11 H 3.649735 4.036888 3.376854 1.073305 1.820863 12 C 3.226525 4.056001 3.041784 1.315568 2.089739 13 H 3.807795 4.692468 3.332532 2.073411 3.039777 14 C 3.326464 4.238660 3.459655 2.493995 2.743994 15 H 4.286387 5.252685 4.298896 3.319987 3.699643 16 H 3.677282 4.414696 4.061223 2.682411 2.536980 11 12 13 14 15 11 H 0.000000 12 C 2.091996 0.000000 13 H 2.419218 1.076348 0.000000 14 C 3.478371 1.509229 2.206738 0.000000 15 H 4.207035 2.141690 2.426335 1.085778 0.000000 16 H 3.741764 2.141712 3.044654 1.084608 1.752394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7393435 3.1555813 2.1496630 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 225.3296390012 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000003 0.000003 0.000001 Rot= 1.000000 0.000000 -0.000177 -0.000001 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=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) = -231.686035141 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001665821 0.000869108 0.001732116 2 1 -0.000411612 0.000213432 -0.000303281 3 1 -0.000615443 0.000511330 0.000358796 4 6 0.000912724 -0.001554366 -0.000109587 5 1 -0.000055138 -0.000066106 0.000028451 6 6 0.005693117 -0.000168644 -0.000300754 7 1 0.000886111 0.000099223 -0.000168358 8 1 0.000003385 0.000094546 0.000844433 9 6 -0.005709234 -0.000185202 0.000336470 10 1 0.000014198 0.000097360 -0.000874175 11 1 -0.000888737 0.000103320 0.000171468 12 6 -0.000913285 -0.001542799 0.000101378 13 1 0.000055873 -0.000063552 -0.000028365 14 6 -0.001665104 0.000869118 -0.001734535 15 1 0.000614819 0.000510212 -0.000358917 16 1 0.000412505 0.000213021 0.000304859 ------------------------------------------------------------------- Cartesian Forces: Max 0.005709234 RMS 0.001370394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000405340 Magnitude of corrector gradient = 0.0086072818 Magnitude of analytic gradient = 0.0094943705 Magnitude of difference = 0.0055286159 Angle between gradients (degrees)= 35.1346 Pt 21 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004360 at pt 75 Maximum DWI gradient std dev = 0.125870723 at pt 60 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744224 -1.188265 0.247160 2 1 0 0.749730 -1.187180 1.330410 3 1 0 1.218272 -2.103098 -0.088124 4 6 0 1.482158 0.012548 -0.285309 5 1 0 1.938640 -0.099876 -1.253339 6 6 0 1.527189 1.177320 0.327367 7 1 0 2.020162 2.028499 -0.104719 8 1 0 1.067139 1.329320 1.285873 9 6 0 -1.526601 1.178079 -0.327361 10 1 0 -1.066346 1.329853 -1.285864 11 1 0 -2.019185 2.029506 0.104698 12 6 0 -1.482155 0.013292 0.285299 13 1 0 -1.938716 -0.098889 1.253320 14 6 0 -0.744818 -1.187896 -0.247155 15 1 0 -1.219331 -2.102486 0.088136 16 1 0 -0.750318 -1.186820 -1.330403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083265 0.000000 3 H 1.083538 1.752335 0.000000 4 C 1.506660 2.141576 2.141139 0.000000 5 H 2.205157 3.044914 2.426840 1.076149 0.000000 6 C 2.493082 2.683542 3.321024 1.316850 2.073440 7 H 3.478421 3.743553 4.208729 2.094306 2.419908 8 H 2.742523 2.536830 3.700297 2.091588 3.041334 9 C 3.329610 3.677545 4.284587 3.226896 3.807689 10 H 3.459660 4.059369 4.294091 3.038301 3.327931 11 H 4.243911 4.417729 5.253259 4.059511 4.694988 12 C 2.530209 2.741295 3.451211 3.018732 3.752606 13 H 3.065497 2.901390 3.972770 3.752623 4.617059 14 C 1.568946 2.173105 2.171775 2.530206 3.065476 15 H 2.171782 2.501646 2.443968 3.451213 3.972755 16 H 2.173100 3.054517 2.501633 2.741287 2.901359 6 7 8 9 10 6 C 0.000000 7 H 1.074350 0.000000 8 H 1.074003 1.825062 0.000000 9 C 3.123188 3.654082 3.058249 0.000000 10 H 3.058137 3.377831 3.341495 1.074056 0.000000 11 H 3.654117 4.044772 3.377992 1.074357 1.825124 12 C 3.226899 4.059482 3.038416 1.316836 2.091598 13 H 3.807702 4.694973 3.328064 2.073412 3.041346 14 C 3.329615 4.243890 3.459731 2.493081 2.742509 15 H 4.284592 5.253242 4.294160 3.321018 3.700302 16 H 3.677553 4.417708 4.059435 2.683553 2.536829 11 12 13 14 15 11 H 0.000000 12 C 2.094311 0.000000 13 H 2.419891 1.076149 0.000000 14 C 3.478432 1.506661 2.205166 0.000000 15 H 4.208729 2.141137 2.426844 1.083540 0.000000 16 H 3.743567 2.141577 3.044916 1.083263 1.752333 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7381045 3.1527894 2.1483765 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 225.2586071897 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000003 -0.000007 -0.000001 Rot= 1.000000 0.000000 0.000180 0.000001 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=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) = -231.686030745 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003081335 0.001373175 0.000417443 2 1 0.000101221 0.000228629 0.000489233 3 1 0.000557861 -0.000504525 0.000155773 4 6 0.002000246 0.000542333 0.000599751 5 1 0.000083133 -0.000226749 -0.000067375 6 6 0.004935631 -0.000972653 0.000381283 7 1 0.000224986 -0.000478002 0.000122737 8 1 0.001118632 0.000035344 -0.000727047 9 6 -0.004913515 -0.000947609 -0.000423745 10 1 -0.001141671 0.000033721 0.000759411 11 1 -0.000221149 -0.000482185 -0.000125747 12 6 -0.002003329 0.000530103 -0.000588049 13 1 -0.000085021 -0.000230898 0.000067005 14 6 0.003083020 0.001373785 -0.000414173 15 1 -0.000556980 -0.000503546 -0.000155714 16 1 -0.000101730 0.000229079 -0.000490787 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935631 RMS 0.001363594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000441931 Magnitude of corrector gradient = 0.0085026533 Magnitude of analytic gradient = 0.0094472567 Magnitude of difference = 0.0057985118 Angle between gradients (degrees)= 37.2249 Pt 21 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007386 at pt -1 Maximum DWI gradient std dev = 0.178891174 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740405 -1.188583 0.246348 2 1 0 0.751166 -1.186341 1.330933 3 1 0 1.222093 -2.103188 -0.086296 4 6 0 1.482501 0.013306 -0.285519 5 1 0 1.938735 -0.100532 -1.253738 6 6 0 1.526963 1.176846 0.326647 7 1 0 2.015726 2.028146 -0.107021 8 1 0 1.071350 1.329907 1.284404 9 6 0 -1.526377 1.177611 -0.326658 10 1 0 -1.070749 1.330441 -1.284394 11 1 0 -2.014709 2.029149 0.107011 12 6 0 -1.482491 0.014046 0.285524 13 1 0 -1.938777 -0.099572 1.253744 14 6 0 -0.740997 -1.188213 -0.246343 15 1 0 -1.223137 -2.102576 0.086309 16 1 0 -0.751767 -1.185971 -1.330930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084641 0.000000 3 H 1.085900 1.752404 0.000000 4 C 1.509346 2.141710 2.141740 0.000000 5 H 2.206832 3.044639 2.426341 1.076362 0.000000 6 C 2.494067 2.682369 3.319953 1.315503 2.073370 7 H 3.478312 3.741624 4.206923 2.091834 2.419123 8 H 2.744062 2.536964 3.699687 2.089770 3.039848 9 C 3.326485 3.677374 4.286666 3.226553 3.807903 10 H 3.459614 4.061219 4.299113 3.041657 3.332509 11 H 4.238380 4.414457 5.252663 4.055636 4.692217 12 C 2.527671 2.742815 3.454809 3.019482 3.753298 13 H 3.062484 2.902209 3.975083 3.753294 4.617636 14 C 1.561185 2.171257 2.171755 2.527673 3.062492 15 H 2.171749 2.507279 2.451314 3.454807 3.975090 16 H 2.171264 3.056849 2.507294 2.742827 2.902229 6 7 8 9 10 6 C 0.000000 7 H 1.073158 0.000000 8 H 1.071592 1.820836 0.000000 9 C 3.122450 3.649403 3.060539 0.000000 10 H 3.060581 3.376290 3.344744 1.071547 0.000000 11 H 3.649398 4.036115 3.376234 1.073152 1.820786 12 C 3.226548 4.055640 3.041605 1.315513 2.089754 13 H 3.807900 4.692223 3.332449 2.073389 3.039828 14 C 3.326479 4.238384 3.459584 2.494072 2.744067 15 H 4.286656 5.252664 4.299075 3.319958 3.699683 16 H 3.677373 4.414467 4.061203 2.682369 2.536975 11 12 13 14 15 11 H 0.000000 12 C 2.091833 0.000000 13 H 2.419136 1.076362 0.000000 14 C 3.478307 1.509345 2.206825 0.000000 15 H 4.206920 2.141738 2.426329 1.085899 0.000000 16 H 3.741617 2.141711 3.044634 1.084644 1.752405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7392306 3.1555965 2.1496456 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 225.3286585796 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000003 0.000010 0.000001 Rot= 1.000000 0.000000 -0.000180 -0.000001 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=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) = -231.686033098 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001802663 0.000844694 0.001739116 2 1 -0.000439400 0.000212882 -0.000325457 3 1 -0.000684472 0.000568299 0.000367617 4 6 0.000905231 -0.001654155 -0.000131313 5 1 -0.000066485 -0.000062076 0.000033355 6 6 0.005560687 -0.000173097 -0.000201300 7 1 0.000966540 0.000182180 -0.000200821 8 1 0.000041437 0.000079798 0.000800474 9 6 -0.005576339 -0.000189376 0.000236114 10 1 -0.000024214 0.000082521 -0.000829604 11 1 -0.000969226 0.000186453 0.000203992 12 6 -0.000905784 -0.001642956 0.000123355 13 1 0.000067172 -0.000059557 -0.000033262 14 6 -0.001802026 0.000844773 -0.001741644 15 1 0.000683886 0.000567165 -0.000367738 16 1 0.000440333 0.000212453 0.000327117 ------------------------------------------------------------------- Cartesian Forces: Max 0.005576339 RMS 0.001363182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000453076 Magnitude of corrector gradient = 0.0086879597 Magnitude of analytic gradient = 0.0094444035 Magnitude of difference = 0.0057944475 Angle between gradients (degrees)= 36.9759 Pt 21 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005021 at pt -1 Maximum DWI gradient std dev = 0.134508758 at pt 60 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744308 -1.188231 0.247151 2 1 0 0.749575 -1.187179 1.330368 3 1 0 1.217942 -2.103094 -0.088223 4 6 0 1.482139 0.012500 -0.285310 5 1 0 1.938603 -0.099890 -1.253337 6 6 0 1.527083 1.177341 0.327368 7 1 0 2.020668 2.028447 -0.104572 8 1 0 1.067338 1.329286 1.285936 9 6 0 -1.526495 1.178100 -0.327362 10 1 0 -1.066545 1.329819 -1.285927 11 1 0 -2.019691 2.029455 0.104550 12 6 0 -1.482136 0.013244 0.285300 13 1 0 -1.938679 -0.098902 1.253318 14 6 0 -0.744902 -1.187862 -0.247147 15 1 0 -1.219001 -2.102483 0.088235 16 1 0 -0.750162 -1.186819 -1.330361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083230 0.000000 3 H 1.083411 1.752333 0.000000 4 C 1.506541 2.141564 2.141117 0.000000 5 H 2.205061 3.044916 2.426864 1.076135 0.000000 6 C 2.493011 2.683558 3.321075 1.316909 2.073474 7 H 3.478480 3.743659 4.208832 2.094450 2.419962 8 H 2.742502 2.536837 3.700301 2.091602 3.041308 9 C 3.329585 3.677378 4.284316 3.226805 3.807570 10 H 3.459782 4.059380 4.293980 3.038479 3.328068 11 H 4.244235 4.417940 5.253322 4.059915 4.695323 12 C 2.530227 2.741116 3.450917 3.018696 3.752553 13 H 3.065523 2.901205 3.972503 3.752570 4.616994 14 C 1.569100 2.173019 2.171558 2.530225 3.065501 15 H 2.171565 2.501193 2.443324 3.450920 3.972487 16 H 2.173014 3.054290 2.501180 2.741107 2.901173 6 7 8 9 10 6 C 0.000000 7 H 1.074514 0.000000 8 H 1.073921 1.825151 0.000000 9 C 3.122981 3.654462 3.058359 0.000000 10 H 3.058247 3.378545 3.341847 1.073974 0.000000 11 H 3.654498 4.045767 3.378707 1.074521 1.825214 12 C 3.226808 4.059886 3.038594 1.316895 2.091612 13 H 3.807583 4.695307 3.328202 2.073446 3.041320 14 C 3.329590 4.244213 3.459854 2.493010 2.742487 15 H 4.284321 5.253305 4.294051 3.321068 3.700305 16 H 3.677385 4.417917 4.059446 2.683568 2.536836 11 12 13 14 15 11 H 0.000000 12 C 2.094455 0.000000 13 H 2.419945 1.076135 0.000000 14 C 3.478492 1.506542 2.205069 0.000000 15 H 4.208833 2.141115 2.426868 1.083412 0.000000 16 H 3.743673 2.141564 3.044918 1.083227 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7381690 3.1528584 2.1484211 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 225.2599013567 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= 0.000003 -0.000014 -0.000001 Rot= 1.000000 0.000000 0.000182 0.000001 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=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) = -231.686027799 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003235589 0.001407812 0.000417803 2 1 0.000132243 0.000225619 0.000511780 3 1 0.000630651 -0.000563661 0.000143553 4 6 0.002011803 0.000638762 0.000627642 5 1 0.000093839 -0.000227596 -0.000072533 6 6 0.005094684 -0.000972324 0.000277124 7 1 0.000131347 -0.000560069 0.000156096 8 1 0.001074550 0.000048993 -0.000686270 9 6 -0.005072666 -0.000947156 -0.000319493 10 1 -0.001097604 0.000047413 0.000718670 11 1 -0.000127388 -0.000564516 -0.000159225 12 6 -0.002014951 0.000626676 -0.000615980 13 1 -0.000095687 -0.000231774 0.000072143 14 6 0.003237372 0.001408386 -0.000414392 15 1 -0.000629801 -0.000562660 -0.000143490 16 1 -0.000132803 0.000226096 -0.000513430 ------------------------------------------------------------------- Cartesian Forces: Max 0.005094684 RMS 0.001406721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000500316 Magnitude of corrector gradient = 0.0085225005 Magnitude of analytic gradient = 0.0097460522 Magnitude of difference = 0.0061132355 Angle between gradients (degrees)= 38.3675 Pt 21 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008201 at pt -1 Maximum DWI gradient std dev = 0.181395759 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740355 -1.188627 0.246363 2 1 0 0.751273 -1.186305 1.330973 3 1 0 1.222392 -2.103213 -0.086165 4 6 0 1.482492 0.013351 -0.285522 5 1 0 1.938797 -0.100538 -1.253715 6 6 0 1.527019 1.176839 0.326640 7 1 0 2.015375 2.028142 -0.107132 8 1 0 1.071137 1.329976 1.284358 9 6 0 -1.526432 1.177604 -0.326651 10 1 0 -1.070535 1.330510 -1.284349 11 1 0 -2.014357 2.029145 0.107122 12 6 0 -1.482483 0.014091 0.285527 13 1 0 -1.938838 -0.099578 1.253722 14 6 0 -0.740948 -1.188257 -0.246358 15 1 0 -1.223436 -2.102601 0.086178 16 1 0 -0.751874 -1.185935 -1.330971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084668 0.000000 3 H 1.086003 1.752414 0.000000 4 C 1.509443 2.141708 2.141783 0.000000 5 H 2.206906 3.044621 2.426338 1.076375 0.000000 6 C 2.494135 2.682334 3.319931 1.315458 2.073349 7 H 3.478251 3.741492 4.206822 2.091690 2.419049 8 H 2.744123 2.536958 3.699729 2.089794 3.039904 9 C 3.326517 3.677462 4.286913 3.226578 3.808006 10 H 3.459545 4.061188 4.299257 3.041466 3.332404 11 H 4.238146 4.414254 5.252645 4.055312 4.691999 12 C 2.527661 2.742913 3.455065 3.019466 3.753340 13 H 3.062495 2.902351 3.975327 3.753336 4.617715 14 C 1.561099 2.171336 2.171982 2.527663 3.062504 15 H 2.171977 2.507706 2.451892 3.455063 3.975334 16 H 2.171344 3.057024 2.507721 2.742926 2.902372 6 7 8 9 10 6 C 0.000000 7 H 1.073017 0.000000 8 H 1.071682 1.820786 0.000000 9 C 3.122555 3.649109 3.060381 0.000000 10 H 3.060422 3.375703 3.344401 1.071638 0.000000 11 H 3.649103 4.035423 3.375648 1.073010 1.820737 12 C 3.226573 4.055316 3.041413 1.315468 2.089777 13 H 3.808003 4.692005 3.332344 2.073367 3.039886 14 C 3.326511 4.238150 3.459515 2.494139 2.744128 15 H 4.286904 5.252646 4.299219 3.319937 3.699726 16 H 3.677461 4.414265 4.061172 2.682334 2.536969 11 12 13 14 15 11 H 0.000000 12 C 2.091689 0.000000 13 H 2.419061 1.076375 0.000000 14 C 3.478246 1.509442 2.206899 0.000000 15 H 4.206818 2.141781 2.426326 1.086002 0.000000 16 H 3.741485 2.141708 3.044616 1.084670 1.752415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7391177 3.1555935 2.1496211 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 225.3273265837 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\sds111\AAA- Physical Computational\Part 2\Part F\Attempt 4\Part 2 using 70 calc steps\irccalc70step.chk" B after Tr= -0.000003 0.000017 0.000001 Rot= 1.000000 0.000000 -0.000181 -0.000001 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=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) = -231.686031257 A.U. after 9 cycles NFock= 9 Conv=0.77D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001907200 0.000824350 0.001738414 2 1 -0.000463071 0.000212418 -0.000342156 3 1 -0.000743906 0.000617141 0.000374941 4 6 0.000903970 -0.001738666 -0.000148347 5 1 -0.000076472 -0.000059116 0.000037458 6 6 0.005429380 -0.000181416 -0.000101454 7 1 0.001039848 0.000258554 -0.000230413 8 1 0.000084371 0.000065261 0.000749236 9 6 -0.005444553 -0.000197424 0.000135347 10 1 -0.000067531 0.000067903 -0.000777721 11 1 -0.001042582 0.000262976 0.000233633 12 6 -0.000904529 -0.001727799 0.000140633 13 1 0.000077114 -0.000056639 -0.000037359 14 6 -0.001906634 0.000824492 -0.001741043 15 1 0.000743355 0.000615993 -0.000375061 16 1 0.000464037 0.000211973 0.000343893 ------------------------------------------------------------------- Cartesian Forces: Max 0.005444553 RMS 0.001354892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000497296 Magnitude of corrector gradient = 0.0087622679 Magnitude of analytic gradient = 0.0093869691 Magnitude of difference = 0.0060141143 Angle between gradients (degrees)= 38.5100 Pt 21 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005873 at pt -1 Maximum DWI gradient std dev = 0.142470188 at pt 60 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Thu Mar 13 14:03:12 2014. Job cpu time: 0 days 0 hours 24 minutes 10.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1