Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5744. 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 27-Nov-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_TS_chair.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------------ Chair TS IRC computation ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41225 0.00017 -0.27772 H -1.80383 0.00017 -1.27978 C -0.97695 1.20641 0.25675 H -1.30032 2.12585 -0.19897 H -0.82251 1.27875 1.31733 C -0.97717 -1.20607 0.25687 H -0.82311 -1.27772 1.31758 H -1.30111 -2.12566 -0.19831 C 1.4124 -0.00031 0.27768 H 1.80434 -0.00044 1.27959 C 0.97665 -1.20631 -0.25682 H 1.30036 -2.12605 0.1982 H 0.82257 -1.27773 -1.31757 C 0.97721 1.206 -0.25667 H 0.82286 1.2781 -1.31736 H 1.30136 2.12542 0.19869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412246 0.000168 -0.277716 2 1 0 -1.803827 0.000174 -1.279778 3 6 0 -0.976952 1.206409 0.256752 4 1 0 -1.300322 2.125847 -0.198966 5 1 0 -0.822507 1.278747 1.317331 6 6 0 -0.977172 -1.206070 0.256873 7 1 0 -0.823106 -1.277723 1.317579 8 1 0 -1.301112 -2.125655 -0.198308 9 6 0 1.412403 -0.000307 0.277679 10 1 0 1.804341 -0.000435 1.279592 11 6 0 0.976653 -1.206312 -0.256823 12 1 0 1.300360 -2.126052 0.198201 13 1 0 0.822569 -1.277728 -1.317574 14 6 0 0.977212 1.205995 -0.256666 15 1 0 0.822864 1.278104 -1.317357 16 1 0 1.301356 2.125422 0.198692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389300 2.121238 0.000000 4 H 2.130080 2.437244 1.075924 0.000000 5 H 2.127612 3.056585 1.074204 1.801400 0.000000 6 C 1.389275 2.121245 2.412479 3.378444 2.706069 7 H 2.127218 3.056321 2.705538 3.756585 2.556470 8 H 2.130207 2.437509 3.378581 4.251502 3.757150 9 C 2.878733 3.573487 2.676867 3.479454 2.776991 10 H 3.573743 4.423715 3.199729 4.043036 2.921996 11 C 2.676354 3.198924 3.146674 4.036242 3.448254 12 H 3.479302 4.042429 4.036691 4.999993 4.165534 13 H 2.776458 2.921030 3.447857 4.164405 4.023004 14 C 2.676560 3.199209 2.020484 2.456953 2.392018 15 H 2.776633 2.921305 2.392132 2.545071 3.106256 16 H 3.479555 4.042860 2.457365 2.631893 2.545389 6 7 8 9 10 6 C 0.000000 7 H 1.074229 0.000000 8 H 1.075994 1.801497 0.000000 9 C 2.676633 2.776812 3.479487 0.000000 10 H 3.199426 2.921709 4.042844 1.075846 0.000000 11 C 2.020227 2.392274 2.456996 1.389251 2.121268 12 H 2.457023 2.545933 2.631516 2.130179 2.437550 13 H 2.392297 3.106811 2.545930 2.127097 3.056244 14 C 3.146648 3.447934 4.036590 1.389273 2.121251 15 H 3.448108 4.022979 4.165227 2.127447 3.056485 16 H 4.036572 4.164930 5.000210 2.130093 2.437336 11 12 13 14 15 11 C 0.000000 12 H 1.075990 0.000000 13 H 1.074260 1.801530 0.000000 14 C 2.412307 3.378441 2.705239 0.000000 15 H 2.705680 3.756753 2.555832 1.074285 0.000000 16 H 3.378369 4.251474 3.756292 1.075995 1.801474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5905232 4.0342540 2.4718374 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 231.7639127981 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) = -231.619322388 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15032 -1.10055 -1.03223 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33712 -0.28103 Alpha virt. eigenvalues -- 0.14414 0.20680 0.28002 0.28800 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88001 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97942 0.98264 1.06957 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12133 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28951 1.29577 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40632 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45976 1.48854 1.61266 1.62748 1.67685 Alpha virt. eigenvalues -- 1.77721 1.95845 2.00072 2.28238 2.30820 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303793 0.407693 0.438586 -0.044501 -0.049668 0.438350 2 H 0.407693 0.468719 -0.042377 -0.002377 0.002271 -0.042380 3 C 0.438586 -0.042377 5.373106 0.387642 0.397083 -0.112810 4 H -0.044501 -0.002377 0.387642 0.471746 -0.024079 0.003385 5 H -0.049668 0.002271 0.397083 -0.024079 0.474301 0.000557 6 C 0.438350 -0.042380 -0.112810 0.003385 0.000557 5.373196 7 H -0.049740 0.002275 0.000554 -0.000042 0.001852 0.397084 8 H -0.044472 -0.002377 0.003383 -0.000062 -0.000042 0.387644 9 C -0.052710 0.000011 -0.055800 0.001084 -0.006384 -0.055839 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000217 11 C -0.055874 0.000217 -0.018444 0.000187 0.000461 0.093396 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010557 13 H -0.006396 0.000399 0.000460 -0.000011 -0.000005 -0.021013 14 C -0.055836 0.000218 0.093193 -0.010543 -0.021005 -0.018443 15 H -0.006396 0.000398 -0.021017 -0.000564 0.000959 0.000461 16 H 0.001084 -0.000016 -0.010534 -0.000292 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049740 -0.044472 -0.052710 0.000010 -0.055874 0.001084 2 H 0.002275 -0.002377 0.000011 0.000004 0.000217 -0.000016 3 C 0.000554 0.003383 -0.055800 0.000217 -0.018444 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001852 -0.000042 -0.006384 0.000397 0.000461 -0.000011 6 C 0.397084 0.387644 -0.055839 0.000217 0.093396 -0.010557 7 H 0.474383 -0.024069 -0.006383 0.000398 -0.021002 -0.000562 8 H -0.024069 0.471723 0.001084 -0.000016 -0.010558 -0.000293 9 C -0.006383 0.001084 5.303819 0.407694 0.438352 -0.044470 10 H 0.000398 -0.000016 0.407694 0.468734 -0.042375 -0.002378 11 C -0.021002 -0.010558 0.438352 -0.042375 5.373250 0.387647 12 H -0.000562 -0.000293 -0.044470 -0.002378 0.387647 0.471730 13 H 0.000959 -0.000562 -0.049765 0.002276 0.397093 -0.024069 14 C 0.000461 0.000187 0.438552 -0.042376 -0.112867 0.003386 15 H -0.000005 -0.000011 -0.049708 0.002273 0.000555 -0.000042 16 H -0.000011 0.000000 -0.044494 -0.002379 0.003387 -0.000062 13 14 15 16 1 C -0.006396 -0.055836 -0.006396 0.001084 2 H 0.000399 0.000218 0.000398 -0.000016 3 C 0.000460 0.093193 -0.021017 -0.010534 4 H -0.000011 -0.010543 -0.000564 -0.000292 5 H -0.000005 -0.021005 0.000959 -0.000564 6 C -0.021013 -0.018443 0.000461 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000562 0.000187 -0.000011 0.000000 9 C -0.049765 0.438552 -0.049708 -0.044494 10 H 0.002276 -0.042376 0.002273 -0.002379 11 C 0.397093 -0.112867 0.000555 0.003387 12 H -0.024069 0.003386 -0.000042 -0.000062 13 H 0.474443 0.000553 0.001856 -0.000042 14 C 0.000553 5.373197 0.397086 0.387644 15 H 0.001856 0.397086 0.474410 -0.024084 16 H -0.000042 0.387644 -0.024084 0.471782 Mulliken charges: 1 1 C -0.225007 2 H 0.207339 3 C -0.433430 4 H 0.218444 5 H 0.223875 6 C -0.433436 7 H 0.223848 8 H 0.218441 9 C -0.225041 10 H 0.207322 11 C -0.433424 12 H 0.218426 13 H 0.223824 14 C -0.433406 15 H 0.223829 16 H 0.218396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017667 3 C 0.008889 6 C 0.008852 9 C -0.017718 11 C 0.008827 14 C 0.008818 APT charges: 1 1 C -0.373741 2 H 0.467414 3 C -0.980168 4 H 0.531824 5 H 0.401580 6 C -0.980262 7 H 0.401450 8 H 0.531972 9 C -0.373706 10 H 0.467487 11 C -0.980319 12 H 0.531971 13 H 0.401401 14 C -0.980354 15 H 0.401521 16 H 0.531931 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093672 3 C -0.046764 6 C -0.046840 9 C 0.093781 11 C -0.046947 14 C -0.046902 Electronic spatial extent (au): = 569.8592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6413 ZZ= -36.8762 XY= 0.0020 XZ= 2.0254 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3231 ZZ= 2.0883 XY= 0.0020 XZ= 2.0254 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0031 YYY= -0.0007 ZZZ= -0.0001 XYY= -0.0003 XXY= -0.0031 XXZ= 0.0014 XZZ= -0.0010 YZZ= 0.0028 YYZ= 0.0010 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5936 YYYY= -308.2252 ZZZZ= -86.4998 XXXY= 0.0139 XXXZ= 13.2334 YYYX= 0.0059 YYYZ= -0.0031 ZZZX= 2.6551 ZZZY= -0.0001 XXYY= -111.4721 XXZZ= -73.4566 YYZZ= -68.8259 XXYZ= -0.0010 YYXZ= 4.0255 ZZXY= -0.0001 N-N= 2.317639127981D+02 E-N=-1.001868796019D+03 KE= 2.312268885225D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.861 0.001 69.190 7.399 -0.001 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060082 0.000079055 0.000053340 2 1 -0.000003493 0.000003832 0.000006140 3 6 0.000021038 -0.000088476 -0.000067873 4 1 -0.000025707 0.000043597 -0.000012750 5 1 -0.000034597 -0.000038283 0.000024919 6 6 0.000048470 0.000015563 -0.000011994 7 1 0.000002722 -0.000012138 0.000010000 8 1 0.000000655 0.000006327 -0.000002978 9 6 0.000015635 0.000072353 0.000008052 10 1 -0.000000555 0.000001956 0.000003101 11 6 -0.000015921 -0.000027588 -0.000035547 12 1 -0.000000151 -0.000000923 0.000000109 13 1 -0.000013558 -0.000028467 0.000013714 14 6 0.000068570 -0.000013677 -0.000025156 15 1 0.000016248 -0.000019971 0.000032945 16 1 -0.000019273 0.000006841 0.000003978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088476 RMS 0.000032729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412238 0.007124 -0.277724 2 1 0 -1.803825 0.003068 -1.279783 3 6 0 -0.999726 1.202935 0.259962 4 1 0 -1.300214 2.126969 -0.201148 5 1 0 -0.811954 1.276359 1.314509 6 6 0 -0.954387 -1.209551 0.253642 7 1 0 -0.833615 -1.280101 1.320366 8 1 0 -1.301216 -2.124528 -0.196139 9 6 0 1.412411 0.006644 0.277672 10 1 0 1.804361 0.002454 1.279580 11 6 0 0.953883 -1.209787 -0.253606 12 1 0 1.300480 -2.124925 0.196017 13 1 0 0.833094 -1.280112 -1.320375 14 6 0 0.999996 1.202513 -0.259892 15 1 0 0.812334 1.275725 -1.314553 16 1 0 1.301280 2.126546 0.200861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.374495 2.111178 0.000000 4 H 2.124183 2.434756 1.075525 0.000000 5 H 2.122853 3.055394 1.073648 1.805311 0.000000 6 C 1.404377 2.131522 2.412920 3.385084 2.706562 7 H 2.132051 3.057549 2.705091 3.760431 2.556559 8 H 2.136099 2.439993 3.372081 4.251499 3.753327 9 C 2.878734 3.573494 2.692550 3.476115 2.763152 10 H 3.573755 4.423726 3.216158 4.042833 2.910182 11 C 2.660824 3.182611 3.146675 4.027113 3.429007 12 H 3.482657 4.042653 4.045946 4.999994 4.157179 13 H 2.790271 2.932838 3.467306 4.172753 4.022977 14 C 2.692238 3.215627 2.066188 2.479724 2.401531 15 H 2.762803 2.909494 2.401656 2.535181 3.090352 16 H 3.476229 4.042665 2.480156 2.632372 2.535505 6 7 8 9 10 6 C 0.000000 7 H 1.075854 0.000000 8 H 1.076929 1.797635 0.000000 9 C 2.661098 2.790620 3.482839 0.000000 10 H 3.183111 2.933519 4.043069 1.075854 0.000000 11 C 1.974537 2.382747 2.434241 1.404353 2.131549 12 H 2.434266 2.555827 2.631085 2.136067 2.440030 13 H 2.382771 3.122728 2.555822 2.131925 3.057467 14 C 3.146646 3.467379 4.045842 1.374468 2.111189 15 H 3.428868 4.022958 4.156882 2.122696 3.055301 16 H 4.027451 4.173286 5.000222 2.124201 2.434849 11 12 13 14 15 11 C 0.000000 12 H 1.076925 0.000000 13 H 1.075887 1.797666 0.000000 14 C 2.412749 3.371941 2.704793 0.000000 15 H 2.706181 3.752936 2.555928 1.073725 0.000000 16 H 3.385017 4.251473 3.760143 1.075594 1.805392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5904418 4.0334157 2.4715054 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 231.7628366949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000015 0.000030 -0.000014 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) = -231.620554812 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.28D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119167 0.003635191 -0.000298641 2 1 -0.000053547 0.000137457 0.000021031 3 6 -0.012531764 -0.001312181 0.002124652 4 1 -0.000084701 -0.000046663 -0.000023384 5 1 0.000457974 -0.000198428 -0.000473264 6 6 0.012728982 -0.002324991 -0.001558540 7 1 -0.000395429 -0.000079000 -0.000242734 8 1 0.000004640 0.000200274 0.000163325 9 6 0.000075414 0.003625667 0.000360111 10 1 0.000049857 0.000135301 -0.000011974 11 6 -0.012696730 -0.002364985 0.001512054 12 1 -0.000004193 0.000192997 -0.000166122 13 1 0.000384536 -0.000095633 0.000266435 14 6 0.012619772 -0.001242314 -0.002218299 15 1 -0.000476172 -0.000179595 0.000530536 16 1 0.000040527 -0.000083097 0.000014814 ------------------------------------------------------------------- Cartesian Forces: Max 0.012728982 RMS 0.003808454 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 = 0.000006130 at pt 1 Maximum DWI gradient std dev = 0.024126162 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 0.31439 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412323 0.013684 -0.278130 2 1 0 -1.805584 0.005738 -1.279471 3 6 0 -1.022479 1.200220 0.263272 4 1 0 -1.302750 2.127947 -0.202081 5 1 0 -0.800909 1.273296 1.310413 6 6 0 -0.931435 -1.213382 0.250269 7 1 0 -0.841510 -1.282178 1.321345 8 1 0 -1.301676 -2.123088 -0.193593 9 6 0 1.412420 0.013197 0.278119 10 1 0 1.805934 0.005115 1.279356 11 6 0 0.930979 -1.213670 -0.250252 12 1 0 1.300947 -2.123543 0.193494 13 1 0 0.840926 -1.282367 -1.321322 14 6 0 1.022833 1.199838 -0.263254 15 1 0 0.801160 1.272906 -1.310377 16 1 0 1.303507 2.127518 0.201962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 C 1.361236 2.102403 0.000000 4 H 2.118467 2.432567 1.075074 0.000000 5 H 2.117527 3.053453 1.072817 1.808289 0.000000 6 C 1.419911 2.142544 2.415353 3.392193 2.706383 7 H 2.136213 3.058172 2.704546 3.763313 2.555820 8 H 2.141304 2.442327 3.366163 4.251044 3.748096 9 C 2.878990 3.575149 2.708870 3.474897 2.748146 10 H 3.575334 4.426134 3.234288 4.045366 2.899117 11 C 2.645419 3.167812 3.147470 4.019735 3.408828 12 H 3.485972 4.044008 4.055931 5.001089 4.147749 13 H 2.800915 2.943634 3.485176 4.180704 4.019087 14 C 2.708721 3.233963 2.111997 2.504689 2.409950 15 H 2.747850 2.898583 2.409836 2.527024 3.071671 16 H 3.474841 4.045126 2.504766 2.637390 2.527237 6 7 8 9 10 6 C 0.000000 7 H 1.077044 0.000000 8 H 1.077802 1.792741 0.000000 9 C 2.645548 2.801164 3.486049 0.000000 10 H 3.168113 2.944120 4.044263 1.075823 0.000000 11 C 1.928499 2.369880 2.411431 1.419916 2.142587 12 H 2.411461 2.563214 2.631251 2.141318 2.442395 13 H 2.369793 3.132775 2.563070 2.136188 3.058165 14 C 3.147459 3.485274 4.055864 1.361242 2.102441 15 H 3.408684 4.019052 4.147517 2.117504 3.053454 16 H 4.019815 4.180927 5.001110 2.118494 2.432655 11 12 13 14 15 11 C 0.000000 12 H 1.077801 0.000000 13 H 1.077042 1.792725 0.000000 14 C 2.415290 3.366129 2.704429 0.000000 15 H 2.706248 3.747970 2.555605 1.072821 0.000000 16 H 3.392169 4.251070 3.763202 1.075079 1.808282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5882481 4.0309290 2.4696500 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 231.7468083000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= -0.000014 -0.000002 0.000008 Rot= 1.000000 -0.000002 -0.000045 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623981527 A.U. after 10 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-12 3.63D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041508 0.005630225 -0.000698049 2 1 -0.000168176 0.000213700 0.000036076 3 6 -0.022711778 -0.001870015 0.003937987 4 1 -0.000352419 -0.000017811 0.000006527 5 1 0.000830974 -0.000258587 -0.000669313 6 6 0.022919425 -0.003813946 -0.003358385 7 1 -0.000528797 -0.000134740 -0.000223957 8 1 0.000088543 0.000253539 0.000247994 9 6 0.000022528 0.005632245 0.000697660 10 1 0.000162472 0.000213541 -0.000034247 11 6 -0.022910247 -0.003819060 0.003358127 12 1 -0.000088208 0.000252655 -0.000245956 13 1 0.000530857 -0.000137385 0.000221847 14 6 0.022725600 -0.001867284 -0.003943946 15 1 -0.000828760 -0.000255553 0.000672353 16 1 0.000349495 -0.000021524 -0.000004718 ------------------------------------------------------------------- Cartesian Forces: Max 0.022919425 RMS 0.006831845 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 = 0.000017094 at pt 18 Maximum DWI gradient std dev = 0.017216551 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.62867 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412282 0.019261 -0.278820 2 1 0 -1.808112 0.007895 -1.279061 3 6 0 -1.045425 1.198293 0.266962 4 1 0 -1.308607 2.128791 -0.201949 5 1 0 -0.790649 1.270668 1.305837 6 6 0 -0.908347 -1.217051 0.246608 7 1 0 -0.846767 -1.283841 1.321042 8 1 0 -1.300520 -2.121545 -0.191268 9 6 0 1.412365 0.018774 0.278808 10 1 0 1.808407 0.007270 1.278962 11 6 0 0.907898 -1.217341 -0.246592 12 1 0 1.299792 -2.122003 0.191187 13 1 0 0.846207 -1.284054 -1.321026 14 6 0 1.045789 1.197909 -0.266948 15 1 0 0.790917 1.270307 -1.305796 16 1 0 1.309350 2.128353 0.201858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.350029 2.094976 0.000000 4 H 2.113474 2.430612 1.074694 0.000000 5 H 2.112719 3.051479 1.072106 1.810545 0.000000 6 C 1.434745 2.153541 2.419317 3.399422 2.706394 7 H 2.139495 3.058318 2.703986 3.765482 2.555171 8 H 2.145509 2.444476 3.361008 4.250357 3.742780 9 C 2.879162 3.577505 2.726194 3.476634 2.734099 10 H 3.577661 4.429751 3.253773 4.050891 2.889981 11 C 2.629346 3.153397 3.148730 4.013911 3.388995 12 H 3.487299 4.044399 4.065729 5.002754 4.137947 13 H 2.808129 2.952338 3.501717 4.188444 4.013267 14 C 2.726071 3.253499 2.158295 2.532577 2.418977 15 H 2.733840 2.889524 2.418865 2.522593 3.053192 16 H 3.476578 4.050682 2.532630 2.648916 2.522774 6 7 8 9 10 6 C 0.000000 7 H 1.078269 0.000000 8 H 1.078723 1.787379 0.000000 9 C 2.629449 2.808333 3.487361 0.000000 10 H 3.153644 2.952742 4.044609 1.075774 0.000000 11 C 1.882018 2.353879 2.386998 1.434751 2.153579 12 H 2.387024 2.566477 2.628287 2.145525 2.444534 13 H 2.353810 3.137942 2.566356 2.139477 3.058314 14 C 3.148717 3.501794 4.065670 1.350032 2.095004 15 H 3.388865 4.013223 4.137746 2.112700 3.051478 16 H 4.013964 4.188613 5.002759 2.113493 2.430679 11 12 13 14 15 11 C 0.000000 12 H 1.078723 0.000000 13 H 1.078270 1.787368 0.000000 14 C 2.419269 3.360985 2.703896 0.000000 15 H 2.706287 3.742683 2.555004 1.072104 0.000000 16 H 3.399402 4.250379 3.765394 1.074694 1.810535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849012 4.0268258 2.4667439 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 231.7237364381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= -0.000001 0.000010 0.000001 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628978143 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 5.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.34D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073452 0.006009409 -0.001172068 2 1 -0.000319140 0.000202794 0.000059952 3 6 -0.029257510 -0.001579802 0.005333967 4 1 -0.000881903 0.000033163 0.000126532 5 1 0.000920553 -0.000293882 -0.000777341 6 6 0.029378160 -0.004492392 -0.004773648 7 1 -0.000353251 -0.000149864 -0.000301604 8 1 0.000288575 0.000272700 0.000261477 9 6 -0.000087808 0.006008022 0.001172119 10 1 0.000314459 0.000202551 -0.000058558 11 6 -0.029370986 -0.004491390 0.004771908 12 1 -0.000288451 0.000272579 -0.000259704 13 1 0.000355456 -0.000151982 0.000301548 14 6 0.029265513 -0.001583088 -0.005337363 15 1 -0.000918484 -0.000291184 0.000777039 16 1 0.000881365 0.000032366 -0.000124254 ------------------------------------------------------------------- Cartesian Forces: Max 0.029378160 RMS 0.008740357 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 = 0.000017510 at pt 28 Maximum DWI gradient std dev = 0.010871595 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.94295 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412145 0.023732 -0.279763 2 1 0 -1.811606 0.009285 -1.278469 3 6 0 -1.068560 1.197135 0.271008 4 1 0 -1.319014 2.129608 -0.200333 5 1 0 -0.782185 1.268353 1.301106 6 6 0 -0.885277 -1.220375 0.242628 7 1 0 -0.848779 -1.285156 1.319493 8 1 0 -1.297256 -2.119989 -0.189375 9 6 0 1.412219 0.023245 0.279752 10 1 0 1.811863 0.008657 1.278380 11 6 0 0.884834 -1.220662 -0.242613 12 1 0 1.296527 -2.120446 0.189308 13 1 0 0.848238 -1.285386 -1.319479 14 6 0 1.068929 1.196748 -0.270996 15 1 0 0.782470 1.268013 -1.301066 16 1 0 1.319754 2.129164 0.200259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.340997 2.089016 0.000000 4 H 2.109430 2.429156 1.074428 0.000000 5 H 2.108335 3.049454 1.071534 1.812253 0.000000 6 C 1.448546 2.164228 2.424614 3.406865 2.706431 7 H 2.142007 3.058108 2.703590 3.767175 2.554444 8 H 2.148700 2.446322 3.356720 4.249667 3.737338 9 C 2.879252 3.580684 2.744514 3.482367 2.721924 10 H 3.580819 4.434750 3.274769 4.060470 2.883823 11 C 2.612664 3.139516 3.150444 4.010367 3.370047 12 H 3.486321 4.043590 4.075127 5.005581 4.128086 13 H 2.811429 2.958484 3.516629 4.196625 4.005912 14 C 2.744407 3.274531 2.205136 2.564662 2.429661 15 H 2.721696 2.883425 2.429558 2.523925 3.036354 16 H 3.482318 4.060289 2.564708 2.669002 2.524086 6 7 8 9 10 6 C 0.000000 7 H 1.079430 0.000000 8 H 1.079657 1.781786 0.000000 9 C 2.612749 2.811599 3.486371 0.000000 10 H 3.139724 2.958827 4.043768 1.075726 0.000000 11 C 1.835416 2.334470 2.360750 1.448552 2.164261 12 H 2.360772 2.564638 2.621281 2.148715 2.446370 13 H 2.334412 3.137522 2.564535 2.141992 3.058103 14 C 3.150430 3.516690 4.075075 1.341000 2.089038 15 H 3.369932 4.005868 4.127914 2.108320 3.049454 16 H 4.010407 4.196761 5.005583 2.109446 2.429211 11 12 13 14 15 11 C 0.000000 12 H 1.079656 0.000000 13 H 1.079431 1.781777 0.000000 14 C 2.424576 3.356703 2.703518 0.000000 15 H 2.706345 3.737261 2.554312 1.071532 0.000000 16 H 3.406850 4.249687 3.767106 1.074428 1.812245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806985 4.0205911 2.4627101 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 231.6903037422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000005 0.000001 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634846324 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.20D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255003 0.005135543 -0.001597846 2 1 -0.000466328 0.000112138 0.000088206 3 6 -0.032443365 -0.000847501 0.006268101 4 1 -0.001564679 0.000068098 0.000311039 5 1 0.000772206 -0.000259501 -0.000796120 6 6 0.032022595 -0.004343805 -0.005690150 7 1 -0.000000262 -0.000124963 -0.000400714 8 1 0.000572536 0.000262060 0.000219173 9 6 -0.000266775 0.005134265 0.001597855 10 1 0.000462336 0.000111799 -0.000087048 11 6 -0.032016838 -0.004339988 0.005688553 12 1 -0.000572495 0.000262154 -0.000217574 13 1 0.000002347 -0.000126668 0.000400612 14 6 0.032449607 -0.000853479 -0.006270610 15 1 -0.000770413 -0.000257339 0.000795790 16 1 0.001564526 0.000067187 -0.000309268 ------------------------------------------------------------------- Cartesian Forces: Max 0.032449607 RMS 0.009580741 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 = 0.000014764 at pt 33 Maximum DWI gradient std dev = 0.007877268 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 1.25721 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411880 0.027078 -0.280929 2 1 0 -1.816075 0.009655 -1.277645 3 6 0 -1.091942 1.196635 0.275391 4 1 0 -1.334906 2.130354 -0.197034 5 1 0 -0.776110 1.266622 1.296473 6 6 0 -0.862559 -1.223211 0.238394 7 1 0 -0.847487 -1.286065 1.316918 8 1 0 -1.291643 -2.118548 -0.188006 9 6 0 1.411946 0.026589 0.280917 10 1 0 1.816300 0.009024 1.277565 11 6 0 0.862119 -1.223496 -0.238380 12 1 0 1.290914 -2.119003 0.187952 13 1 0 0.846963 -1.286308 -1.316906 14 6 0 1.092314 1.196243 -0.275381 15 1 0 0.776409 1.266298 -1.296434 16 1 0 1.335646 2.129902 0.196974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075695 0.000000 3 C 1.334060 2.084517 0.000000 4 H 2.106356 2.428294 1.074266 0.000000 5 H 2.104488 3.047552 1.071101 1.813518 0.000000 6 C 1.461052 2.174287 2.430975 3.414544 2.706709 7 H 2.143828 3.057582 2.703394 3.768494 2.553766 8 H 2.151000 2.447772 3.353365 4.249132 3.732134 9 C 2.879178 3.584623 2.763782 3.492773 2.712310 10 H 3.584742 4.441085 3.297369 4.074872 2.881405 11 C 2.595538 3.126252 3.152673 4.009606 3.352648 12 H 3.482902 4.041353 4.084005 5.010008 4.118721 13 H 2.810801 2.961896 3.529839 4.205740 3.997695 14 C 2.763687 3.297158 2.252626 2.601942 2.442680 15 H 2.712108 2.881055 2.442585 2.532376 3.022165 16 H 3.492729 4.074713 2.601983 2.699461 2.532521 6 7 8 9 10 6 C 0.000000 7 H 1.080459 0.000000 8 H 1.080536 1.776260 0.000000 9 C 2.595609 2.810943 3.482944 0.000000 10 H 3.126429 2.962189 4.041505 1.075693 0.000000 11 C 1.789366 2.312060 2.332884 1.461058 2.174316 12 H 2.332902 2.557560 2.609779 2.151013 2.447812 13 H 2.312013 3.131804 2.557474 2.143816 3.057577 14 C 3.152658 3.529886 4.083959 1.334062 2.084534 15 H 3.352546 3.997650 4.118571 2.104476 3.047553 16 H 4.009637 4.205850 5.010008 2.106369 2.428339 11 12 13 14 15 11 C 0.000000 12 H 1.080536 0.000000 13 H 1.080460 1.776252 0.000000 14 C 2.430945 3.353352 2.703337 0.000000 15 H 2.706639 3.732074 2.553662 1.071099 0.000000 16 H 3.414533 4.249149 3.768439 1.074266 1.813511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761140 4.0114910 2.4574710 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 231.6441355088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640998458 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 8.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-12 2.98D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000462621 0.003716613 -0.001857730 2 1 -0.000583864 -0.000025409 0.000120526 3 6 -0.033107690 -0.000149633 0.006697644 4 1 -0.002275186 0.000072529 0.000511070 5 1 0.000469347 -0.000167269 -0.000741367 6 6 0.031412968 -0.003592773 -0.006013395 7 1 0.000373078 -0.000075824 -0.000466862 8 1 0.000842136 0.000223886 0.000150891 9 6 -0.000472645 0.003715514 0.001857822 10 1 0.000580441 -0.000025800 -0.000119538 11 6 -0.031408103 -0.003587807 0.006011815 12 1 -0.000842124 0.000224127 -0.000149459 13 1 -0.000371209 -0.000077161 0.000466789 14 6 0.033112887 -0.000156872 -0.006699594 15 1 -0.000467811 -0.000165570 0.000741072 16 1 0.002275152 0.000071447 -0.000509686 ------------------------------------------------------------------- Cartesian Forces: Max 0.033112887 RMS 0.009578765 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= -0.0033032138 Current lowest Hessian eigenvalue = 0.0004463127 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011624 at pt 45 Maximum DWI gradient std dev = 0.006452399 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.57144 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411482 0.029383 -0.282255 2 1 0 -1.821502 0.008809 -1.276517 3 6 0 -1.115721 1.196597 0.280061 4 1 0 -1.357039 2.130863 -0.191964 5 1 0 -0.772883 1.265745 1.292132 6 6 0 -0.840675 -1.225443 0.234057 7 1 0 -0.843259 -1.286492 1.313650 8 1 0 -1.283871 -2.117306 -0.187134 9 6 0 1.411541 0.028893 0.282244 10 1 0 1.821699 0.008174 1.276444 11 6 0 0.840238 -1.225723 -0.234044 12 1 0 1.283142 -2.117758 0.187091 13 1 0 0.842750 -1.286745 -1.313639 14 6 0 1.116097 1.196199 -0.280053 15 1 0 0.773195 1.265434 -1.292094 16 1 0 1.357779 2.130400 0.191914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075684 0.000000 3 C 1.328933 2.081322 0.000000 4 H 2.104123 2.427981 1.074195 0.000000 5 H 2.101213 3.045890 1.070797 1.814444 0.000000 6 C 1.472068 2.183399 2.438041 3.422413 2.707422 7 H 2.145068 3.056751 2.703382 3.769503 2.553298 8 H 2.152581 2.448707 3.350895 4.248801 3.727515 9 C 2.878909 3.589248 2.783988 3.508302 2.705806 10 H 3.589352 4.448654 3.321681 4.094680 2.883329 11 C 2.578344 3.113789 3.155585 4.012040 3.337482 12 H 3.477282 4.037728 4.092448 5.016474 4.110529 13 H 2.806689 2.962781 3.541536 4.216310 3.989426 14 C 2.783904 3.321494 2.301030 2.645327 2.458627 15 H 2.705626 2.883020 2.458539 2.548951 3.011409 16 H 3.508264 4.094541 2.645365 2.741823 2.549084 6 7 8 9 10 6 C 0.000000 7 H 1.081321 0.000000 8 H 1.081316 1.771085 0.000000 9 C 2.578402 2.806806 3.477317 0.000000 10 H 3.113939 2.963030 4.037857 1.075682 0.000000 11 C 1.744875 2.287621 2.304118 1.472074 2.183424 12 H 2.304133 2.545922 2.594147 2.152592 2.448739 13 H 2.287583 3.121742 2.545851 2.145057 3.056745 14 C 3.155569 3.541570 4.092407 1.328935 2.081336 15 H 3.337391 3.989380 4.110400 2.101204 3.045891 16 H 4.012064 4.216398 5.016472 2.104134 2.428018 11 12 13 14 15 11 C 0.000000 12 H 1.081316 0.000000 13 H 1.081322 1.771079 0.000000 14 C 2.438016 3.350886 2.703337 0.000000 15 H 2.707366 3.727469 2.553218 1.070795 0.000000 16 H 3.422405 4.248816 3.769460 1.074195 1.814438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718047 3.9983397 2.4508348 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 231.5804590611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000016 0.000001 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.647005011 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602512 0.002291377 -0.001913269 2 1 -0.000659591 -0.000173544 0.000154774 3 6 -0.032121676 0.000256551 0.006661118 4 1 -0.002898653 0.000033523 0.000684225 5 1 0.000104996 -0.000041365 -0.000639974 6 6 0.028274533 -0.002524031 -0.005712447 7 1 0.000644210 -0.000014060 -0.000472575 8 1 0.001006643 0.000173860 0.000088992 9 6 -0.000611141 0.002290522 0.001913428 10 1 0.000656663 -0.000173945 -0.000153924 11 6 -0.028270314 -0.002519029 0.005710909 12 1 -0.001006639 0.000174193 -0.000087734 13 1 -0.000642590 -0.000015093 0.000472530 14 6 0.032126084 0.000248834 -0.006662595 15 1 -0.000103672 -0.000040082 0.000639690 16 1 0.002898636 0.000032291 -0.000683147 ------------------------------------------------------------------- Cartesian Forces: Max 0.032126084 RMS 0.008980176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008709 at pt 33 Maximum DWI gradient std dev = 0.005515353 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.88566 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411010 0.030787 -0.283671 2 1 0 -1.827870 0.006620 -1.275013 3 6 0 -1.140156 1.196794 0.284962 4 1 0 -1.386005 2.130846 -0.185138 5 1 0 -0.772870 1.265962 1.288217 6 6 0 -0.820275 -1.226975 0.229852 7 1 0 -0.836854 -1.286333 1.310100 8 1 0 -1.274575 -2.116272 -0.186598 9 6 0 1.411063 0.030297 0.283660 10 1 0 1.828042 0.005981 1.274947 11 6 0 0.819842 -1.227252 -0.229840 12 1 0 1.273846 -2.116720 0.186566 13 1 0 0.836359 -1.286594 -1.310091 14 6 0 1.140535 1.196390 -0.284955 15 1 0 0.773194 1.265661 -1.288181 16 1 0 1.386744 2.130371 0.185097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.325246 2.079180 0.000000 4 H 2.102518 2.428047 1.074192 0.000000 5 H 2.098503 3.044523 1.070609 1.815140 0.000000 6 C 1.481431 2.191260 2.445407 3.430339 2.708712 7 H 2.145825 3.055593 2.703482 3.770200 2.553190 8 H 2.153578 2.448969 3.349155 4.248579 3.723747 9 C 2.878535 3.594539 2.805251 3.529259 2.702882 10 H 3.594630 4.457353 3.347880 4.120315 2.890064 11 C 2.561691 3.102452 3.159527 4.018032 3.325259 12 H 3.470066 4.033042 4.100787 5.025414 4.104293 13 H 2.799946 2.961714 3.552185 4.228867 3.982005 14 C 2.805177 3.347716 2.350820 2.695658 2.478070 15 H 2.702721 2.889791 2.477988 2.574371 3.004686 16 H 3.529225 4.120193 2.695694 2.797358 2.574493 6 7 8 9 10 6 C 0.000000 7 H 1.082005 0.000000 8 H 1.081974 1.766495 0.000000 9 C 2.561738 2.800041 3.470094 0.000000 10 H 3.102578 2.961922 4.033151 1.075692 0.000000 11 C 1.703320 2.262642 2.275699 1.481436 2.191282 12 H 2.275711 2.531191 2.575597 2.153587 2.448993 13 H 2.262612 3.108865 2.531134 2.145817 3.055587 14 C 3.159509 3.552208 4.100751 1.325248 2.079190 15 H 3.325177 3.981958 4.104182 2.098496 3.044524 16 H 4.018048 4.228935 5.025411 2.102527 2.428076 11 12 13 14 15 11 C 0.000000 12 H 1.081973 0.000000 13 H 1.082006 1.766489 0.000000 14 C 2.445388 3.349149 2.703449 0.000000 15 H 2.708667 3.723712 2.553131 1.070608 0.000000 16 H 3.430333 4.248592 3.770168 1.074192 1.815135 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684876 3.9793871 2.4424178 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 231.4877898892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000033 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652577654 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 6.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.09D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000559054 0.001135807 -0.001784219 2 1 -0.000691630 -0.000302514 0.000185422 3 6 -0.030156965 0.000334140 0.006251717 4 1 -0.003350624 -0.000053129 0.000803233 5 1 -0.000251464 0.000091220 -0.000518432 6 6 0.023361751 -0.001384713 -0.004846889 7 1 0.000754535 0.000052995 -0.000416221 8 1 0.001016266 0.000128842 0.000055758 9 6 -0.000566404 0.001135186 0.001784410 10 1 0.000689152 -0.000302890 -0.000184691 11 6 -0.023358083 -0.001380428 0.004845442 12 1 -0.001016260 0.000129202 -0.000054685 13 1 -0.000753178 0.000052199 0.000416195 14 6 0.030160666 0.000326407 -0.006252798 15 1 0.000252612 0.000092130 0.000518153 16 1 0.003350573 -0.000054455 -0.000802396 ------------------------------------------------------------------- Cartesian Forces: Max 0.030160666 RMS 0.008008433 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 = 0.000006362 at pt 33 Maximum DWI gradient std dev = 0.005027168 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 2.19982 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410640 0.031444 -0.285097 2 1 0 -1.835160 0.003041 -1.273095 3 6 0 -1.165553 1.197005 0.290027 4 1 0 -1.422141 2.129914 -0.176692 5 1 0 -0.776414 1.267457 1.284825 6 6 0 -0.802194 -1.227739 0.226096 7 1 0 -0.829321 -1.285435 1.306736 8 1 0 -1.264795 -2.115375 -0.186104 9 6 0 1.410687 0.030954 0.285086 10 1 0 1.835308 0.002398 1.273035 11 6 0 0.801764 -1.228012 -0.226085 12 1 0 1.264065 -2.115820 0.186081 13 1 0 0.828839 -1.285704 -1.306728 14 6 0 1.165935 1.196595 -0.290021 15 1 0 0.776749 1.267164 -1.284790 16 1 0 1.422880 2.129425 0.176658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075716 0.000000 3 C 1.322636 2.077805 0.000000 4 H 2.101299 2.428225 1.074236 0.000000 5 H 2.096336 3.043459 1.070521 1.815717 0.000000 6 C 1.488981 2.197592 2.452651 3.438081 2.710640 7 H 2.146168 3.054081 2.703564 3.770491 2.553534 8 H 2.154043 2.448377 3.347896 4.248214 3.720981 9 C 2.878367 3.600587 2.827846 3.555810 2.704039 10 H 3.600666 4.467115 3.376175 4.151988 2.902000 11 C 2.546457 3.092748 3.165030 4.027885 3.316754 12 H 3.462195 4.027898 4.109581 5.037217 4.100896 13 H 2.791751 2.959541 3.562452 4.243859 3.976381 14 C 2.827780 3.376030 2.402560 2.753555 2.501575 15 H 2.703897 2.901760 2.501501 2.609087 3.002538 16 H 3.555781 4.151881 2.753588 2.866880 2.609198 6 7 8 9 10 6 C 0.000000 7 H 1.082519 0.000000 8 H 1.082500 1.762671 0.000000 9 C 2.546494 2.791825 3.462217 0.000000 10 H 3.092853 2.959713 4.027988 1.075715 0.000000 11 C 1.666479 2.239036 2.249372 1.488986 2.197609 12 H 2.249382 2.515487 2.556101 2.154051 2.448394 13 H 2.239013 3.095107 2.515443 2.146161 3.054074 14 C 3.165012 3.562464 4.109549 1.322637 2.077813 15 H 3.316681 3.976334 4.100802 2.096331 3.043460 16 H 4.027896 4.243908 5.037213 2.101306 2.428247 11 12 13 14 15 11 C 0.000000 12 H 1.082500 0.000000 13 H 1.082520 1.762667 0.000000 14 C 2.452637 3.347893 2.703541 0.000000 15 H 2.710606 3.720956 2.553493 1.070520 0.000000 16 H 3.438077 4.248225 3.770468 1.074236 1.815712 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668503 3.9523947 2.4316328 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 231.3452853716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657551666 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.00D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236389 0.000336025 -0.001519970 2 1 -0.000684736 -0.000392737 0.000205078 3 6 -0.027669412 0.000177062 0.005579891 4 1 -0.003578730 -0.000178883 0.000855917 5 1 -0.000558282 0.000206522 -0.000395281 6 6 0.017535258 -0.000362958 -0.003591005 7 1 0.000709486 0.000119718 -0.000314210 8 1 0.000875275 0.000098344 0.000058989 9 6 -0.000242482 0.000335562 0.001520162 10 1 0.000682680 -0.000393064 -0.000204450 11 6 -0.017532128 -0.000359814 0.003589707 12 1 -0.000875262 0.000098670 -0.000058110 13 1 -0.000708394 0.000119100 0.000314193 14 6 0.027672440 0.000169581 -0.005580654 15 1 0.000559279 0.000207102 0.000395011 16 1 0.003578619 -0.000180229 -0.000855268 ------------------------------------------------------------------- Cartesian Forces: Max 0.027672440 RMS 0.006879689 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 = 0.000004330 at pt 33 Maximum DWI gradient std dev = 0.004928351 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 2.51388 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410694 0.031509 -0.286443 2 1 0 -1.843303 -0.001849 -1.270800 3 6 0 -1.192095 1.197046 0.295151 4 1 0 -1.465129 2.127650 -0.166964 5 1 0 -0.783829 1.270301 1.282045 6 6 0 -0.787337 -1.227705 0.223140 7 1 0 -0.821833 -1.283622 1.304026 8 1 0 -1.255816 -2.114503 -0.185259 9 6 0 1.410736 0.031018 0.286432 10 1 0 1.843428 -0.002495 1.270746 11 6 0 0.786910 -1.227976 -0.223130 12 1 0 1.255087 -2.114943 0.185246 13 1 0 0.821362 -1.283898 -1.304018 14 6 0 1.192480 1.196628 -0.295146 15 1 0 0.784175 1.270014 -1.282012 16 1 0 1.465866 2.127145 0.166937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.320801 2.076926 0.000000 4 H 2.100249 2.428216 1.074301 0.000000 5 H 2.094688 3.042674 1.070516 1.816272 0.000000 6 C 1.494612 2.202190 2.459356 3.445285 2.713176 7 H 2.146140 3.052223 2.703449 3.770201 2.554301 8 H 2.153971 2.446803 3.346821 4.247353 3.719227 9 C 2.879002 3.607605 2.852091 3.587761 2.709831 10 H 3.607673 4.477883 3.406624 4.189400 2.919353 11 C 2.533727 3.085290 3.172665 4.041665 3.312727 12 H 3.454871 4.023090 4.119472 5.052051 4.101222 13 H 2.783492 2.957227 3.573015 4.261407 3.973448 14 C 2.852033 3.406497 2.456552 2.818886 2.529576 15 H 2.709705 2.919144 2.529508 2.652968 3.005499 16 H 3.587735 4.189308 2.818915 2.949953 2.653069 6 7 8 9 10 6 C 0.000000 7 H 1.082881 0.000000 8 H 1.082900 1.759737 0.000000 9 C 2.533755 2.783548 3.454888 0.000000 10 H 3.085376 2.957366 4.023164 1.075741 0.000000 11 C 1.636279 2.218863 2.227127 1.494616 2.202204 12 H 2.227133 2.501272 2.538091 2.153976 2.446813 13 H 2.218847 3.082528 2.501239 2.146135 3.052216 14 C 3.172647 3.573017 4.119444 1.320802 2.076932 15 H 3.312662 3.973400 4.101144 2.094685 3.042674 16 H 4.041670 4.261440 5.052046 2.100254 2.428232 11 12 13 14 15 11 C 0.000000 12 H 1.082900 0.000000 13 H 1.082882 1.759733 0.000000 14 C 2.459345 3.346820 2.703435 0.000000 15 H 2.713151 3.719212 2.554277 1.070515 0.000000 16 H 3.445282 4.247361 3.770187 1.074301 1.816268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674573 3.9152460 2.4178500 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 231.1260298299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000067 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661881548 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386778 -0.000129887 -0.001181467 2 1 -0.000648579 -0.000435936 0.000207581 3 6 -0.024968118 -0.000076824 0.004757310 4 1 -0.003565974 -0.000320312 0.000842619 5 1 -0.000793516 0.000286463 -0.000281503 6 6 0.011838206 0.000418011 -0.002231479 7 1 0.000565124 0.000179565 -0.000195380 8 1 0.000641899 0.000082437 0.000092101 9 6 0.000381919 -0.000130310 0.001181643 10 1 0.000646917 -0.000436203 -0.000207048 11 6 -0.011835629 0.000419954 0.002230382 12 1 -0.000641878 0.000082688 -0.000091419 13 1 -0.000564280 0.000179087 0.000195364 14 6 0.024970513 -0.000083898 -0.004757837 15 1 0.000794377 0.000286762 0.000281249 16 1 0.003565795 -0.000321599 -0.000842116 ------------------------------------------------------------------- Cartesian Forces: Max 0.024970513 RMS 0.005804892 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 = 0.000002415 at pt 33 Maximum DWI gradient std dev = 0.005025819 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 2.82782 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411609 0.031139 -0.287611 2 1 0 -1.852131 -0.007789 -1.268274 3 6 0 -1.219640 1.196797 0.300166 4 1 0 -1.513456 2.123786 -0.156567 5 1 0 -0.795218 1.274359 1.279957 6 6 0 -0.776251 -1.226918 0.221227 7 1 0 -0.815351 -1.280772 1.302302 8 1 0 -1.248728 -2.113557 -0.183675 9 6 0 1.411646 0.030647 0.287601 10 1 0 1.852235 -0.008438 1.268226 11 6 0 0.775826 -1.227187 -0.221218 12 1 0 1.247999 -2.113995 0.183670 13 1 0 0.814890 -1.281053 -1.302295 14 6 0 1.220027 1.196372 -0.300161 15 1 0 0.795575 1.274075 -1.279927 16 1 0 1.514191 2.123263 0.156546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075767 0.000000 3 C 1.319505 2.076313 0.000000 4 H 2.099219 2.427798 1.074357 0.000000 5 H 2.093515 3.042113 1.070579 1.816864 0.000000 6 C 1.498434 2.205086 2.465202 3.451582 2.716184 7 H 2.145800 3.050125 2.702975 3.769173 2.555308 8 H 2.153382 2.444322 3.345653 4.245691 3.718315 9 C 2.881256 3.615862 2.878146 3.624188 2.720631 10 H 3.615920 4.489561 3.438917 4.231347 2.941889 11 C 2.524414 3.080489 3.182676 4.058820 3.313524 12 H 3.449234 4.019334 4.130878 5.069535 4.105791 13 H 2.776459 2.955564 3.584262 4.280983 3.973739 14 C 2.878095 3.438808 2.512443 2.890095 2.562043 15 H 2.720521 2.941709 2.561982 2.704731 3.013905 16 H 3.624164 4.231267 2.890121 3.043795 2.704821 6 7 8 9 10 6 C 0.000000 7 H 1.083122 0.000000 8 H 1.083194 1.757691 0.000000 9 C 2.524434 2.776500 3.449247 0.000000 10 H 3.080558 2.955674 4.019393 1.075766 0.000000 11 C 1.613908 2.203595 2.210403 1.498436 2.205097 12 H 2.210408 2.490585 2.523606 2.153386 2.444327 13 H 2.203583 3.072721 2.490561 2.145797 3.050117 14 C 3.182657 3.584256 4.130854 1.319506 2.076317 15 H 3.313467 3.973692 4.105727 2.093513 3.042113 16 H 4.058820 4.281002 5.069529 2.099222 2.427809 11 12 13 14 15 11 C 0.000000 12 H 1.083194 0.000000 13 H 1.083123 1.757688 0.000000 14 C 2.465195 3.345654 2.702969 0.000000 15 H 2.716167 3.718308 2.555299 1.070578 0.000000 16 H 3.451581 4.245698 3.769166 1.074357 1.816861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706090 3.8672409 2.4007865 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 230.8105920770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665622464 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001205745 -0.000349114 -0.000832580 2 1 -0.000596355 -0.000436978 0.000191926 3 6 -0.022278100 -0.000312491 0.003896775 4 1 -0.003344243 -0.000441287 0.000773883 5 1 -0.000948390 0.000322699 -0.000184361 6 6 0.007261626 0.000920795 -0.001073370 7 1 0.000400556 0.000225403 -0.000091187 8 1 0.000405338 0.000074752 0.000138345 9 6 0.001202026 -0.000349615 0.000832747 10 1 0.000595049 -0.000437187 -0.000191484 11 6 -0.007259590 0.000921806 0.001072498 12 1 -0.000405311 0.000074920 -0.000137848 13 1 -0.000399927 0.000225049 0.000091166 14 6 0.022279934 -0.000319074 -0.003897147 15 1 0.000949122 0.000322773 0.000184131 16 1 0.003344010 -0.000442450 -0.000773494 ------------------------------------------------------------------- Cartesian Forces: Max 0.022279934 RMS 0.004927085 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 = 0.000000840 at pt 32 Maximum DWI gradient std dev = 0.005250241 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 3.14176 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413769 0.030478 -0.288529 2 1 0 -1.861413 -0.014413 -1.265731 3 6 0 -1.247784 1.196225 0.304881 4 1 0 -1.564645 2.118374 -0.146257 5 1 0 -0.810282 1.279269 1.278580 6 6 0 -0.768648 -1.225494 0.220358 7 1 0 -0.810199 -1.276895 1.301623 8 1 0 -1.243830 -2.112518 -0.181109 9 6 0 1.413802 0.029986 0.288518 10 1 0 1.861499 -0.015065 1.265688 11 6 0 0.768226 -1.225763 -0.220351 12 1 0 1.243101 -2.112953 0.181111 13 1 0 0.809746 -1.277181 -1.301616 14 6 0 1.248173 1.195791 -0.304876 15 1 0 0.810650 1.278984 -1.278552 16 1 0 1.565376 2.117832 0.146241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.318579 2.075814 0.000000 4 H 2.098169 2.426947 1.074376 0.000000 5 H 2.092727 3.041711 1.070698 1.817504 0.000000 6 C 1.500871 2.206652 2.470109 3.456800 2.719449 7 H 2.145252 3.047986 2.702091 3.767412 2.556268 8 H 2.152406 2.441282 3.344246 4.243180 3.717913 9 C 2.885852 3.625561 2.905928 3.663542 2.736326 10 H 3.625610 4.502016 3.472465 4.275934 2.968818 11 C 2.518708 3.078179 3.194712 4.078115 3.318684 12 H 3.445841 4.016868 4.143728 5.088686 4.114364 13 H 2.771343 2.954820 3.596109 4.301440 3.977103 14 C 2.905884 3.472371 2.569359 2.964501 2.598373 15 H 2.736230 2.968663 2.598319 2.762009 3.027598 16 H 3.663520 4.275864 2.964523 3.143658 2.762089 6 7 8 9 10 6 C 0.000000 7 H 1.083284 0.000000 8 H 1.083414 1.756359 0.000000 9 C 2.518723 2.771371 3.445849 0.000000 10 H 3.078234 2.954907 4.016914 1.075789 0.000000 11 C 1.598813 2.193272 2.199146 1.500873 2.206659 12 H 2.199149 2.484065 2.513170 2.152409 2.441282 13 H 2.193264 3.066118 2.484049 2.145250 3.047978 14 C 3.194693 3.596097 4.143707 1.318580 2.075816 15 H 3.318633 3.977057 4.114311 2.092726 3.041711 16 H 4.078111 4.301446 5.088679 2.098171 2.426954 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083284 1.756357 0.000000 14 C 2.470104 3.344248 2.702092 0.000000 15 H 2.719439 3.717912 2.556270 1.070697 0.000000 16 H 3.456800 4.243186 3.767411 1.074376 1.817502 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762650 3.8099215 2.3807945 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 230.4017710205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000091 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668874218 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002018057 -0.000434964 -0.000525476 2 1 -0.000539899 -0.000412114 0.000164272 3 6 -0.019747649 -0.000480841 0.003095834 4 1 -0.002992913 -0.000511045 0.000668397 5 1 -0.001026971 0.000320363 -0.000109270 6 6 0.004232496 0.001200272 -0.000272019 7 1 0.000275153 0.000253755 -0.000019082 8 1 0.000233759 0.000068376 0.000180949 9 6 0.002015301 -0.000435606 0.000525654 10 1 0.000538896 -0.000412278 -0.000163916 11 6 -0.004230934 0.001200760 0.000271358 12 1 -0.000233731 0.000068478 -0.000180613 13 1 -0.000274696 0.000253518 0.000019056 14 6 0.019749011 -0.000486896 -0.003096115 15 1 0.001027580 0.000320272 0.000109073 16 1 0.002992653 -0.000512051 -0.000668102 ------------------------------------------------------------------- Cartesian Forces: Max 0.019749011 RMS 0.004258940 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 = 0.000000105 at pt 78 Maximum DWI gradient std dev = 0.005698984 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 3.45583 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417341 0.029614 -0.289170 2 1 0 -1.870959 -0.021442 -1.263339 3 6 0 -1.276162 1.195355 0.309165 4 1 0 -1.616381 2.111726 -0.136650 5 1 0 -0.828448 1.284603 1.277841 6 6 0 -0.763578 -1.223548 0.220343 7 1 0 -0.806046 -1.272098 1.301821 8 1 0 -1.240593 -2.111435 -0.177503 9 6 0 1.417370 0.029121 0.289160 10 1 0 1.871029 -0.022097 1.263302 11 6 0 0.763158 -1.223816 -0.220336 12 1 0 1.239864 -2.111869 0.177509 13 1 0 0.805601 -1.272388 -1.301814 14 6 0 1.276553 1.194913 -0.309161 15 1 0 0.828826 1.284316 -1.277816 16 1 0 1.617108 2.111167 0.136638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.317910 2.075367 0.000000 4 H 2.097157 2.425828 1.074354 0.000000 5 H 2.092203 3.041411 1.070862 1.818174 0.000000 6 C 1.502473 2.207411 2.474211 3.461036 2.722743 7 H 2.144618 3.046018 2.700870 3.765117 2.556911 8 H 2.151233 2.438129 3.342600 4.240045 3.717656 9 C 2.893105 3.636746 2.935237 3.704350 2.756343 10 H 3.636787 4.515129 3.506761 4.321469 2.999142 11 C 2.516029 3.077683 3.208050 4.098176 3.327147 12 H 3.444486 4.015364 4.157577 5.108384 4.126096 13 H 2.768055 2.954712 3.608150 4.321554 3.982830 14 C 2.935198 3.506680 2.626534 3.039634 2.637736 15 H 2.756259 2.999009 2.637687 2.822393 3.045971 16 H 3.704329 4.321408 3.039653 3.245018 2.822463 6 7 8 9 10 6 C 0.000000 7 H 1.083400 0.000000 8 H 1.083591 1.755482 0.000000 9 C 2.516039 2.768074 3.444492 0.000000 10 H 3.077727 2.954779 4.015401 1.075816 0.000000 11 C 1.589063 2.186709 2.191967 1.502475 2.207416 12 H 2.191970 2.480935 2.505734 2.151235 2.438126 13 H 2.186703 3.062078 2.480924 2.144618 3.046011 14 C 3.208031 3.608133 4.157559 1.317911 2.075368 15 H 3.327102 3.982786 4.126052 2.092203 3.041411 16 H 4.098170 4.321552 5.108376 2.097159 2.425832 11 12 13 14 15 11 C 0.000000 12 H 1.083591 0.000000 13 H 1.083400 1.755481 0.000000 14 C 2.474209 3.342604 2.700875 0.000000 15 H 2.722738 3.717660 2.556922 1.070862 0.000000 16 H 3.461036 4.240049 3.765120 1.074354 1.818172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5842084 3.7461458 2.3586507 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 229.9218842903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000101 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671724746 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002645357 -0.000472876 -0.000284567 2 1 -0.000484378 -0.000378823 0.000133807 3 6 -0.017440410 -0.000589105 0.002406927 4 1 -0.002599591 -0.000526352 0.000548530 5 1 -0.001044644 0.000294091 -0.000057301 6 6 0.002508039 0.001348473 0.000212865 7 1 0.000203761 0.000267501 0.000023491 8 1 0.000139665 0.000060719 0.000212579 9 6 0.002643348 -0.000473657 0.000284772 10 1 0.000483618 -0.000378955 -0.000133528 11 6 -0.002506848 0.001348766 -0.000213352 12 1 -0.000139636 0.000060783 -0.000212370 13 1 -0.000203432 0.000267368 -0.000023517 14 6 0.017441394 -0.000594622 -0.002407157 15 1 0.001045139 0.000293891 0.000057136 16 1 0.002599334 -0.000527201 -0.000548314 ------------------------------------------------------------------- Cartesian Forces: Max 0.017441394 RMS 0.003735376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000457 at pt 70 Maximum DWI gradient std dev = 0.006136319 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 3.77003 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422259 0.028572 -0.289550 2 1 0 -1.880627 -0.028775 -1.261181 3 6 0 -1.304572 1.194224 0.312964 4 1 0 -1.667237 2.104203 -0.128103 5 1 0 -0.849118 1.290039 1.277614 6 6 0 -0.760049 -1.221140 0.220981 7 1 0 -0.802313 -1.266467 1.302700 8 1 0 -1.238234 -2.110370 -0.172865 9 6 0 1.422285 0.028077 0.289541 10 1 0 1.880682 -0.029433 1.261148 11 6 0 0.759631 -1.221407 -0.220975 12 1 0 1.237506 -2.110802 0.172875 13 1 0 0.801874 -1.266758 -1.302694 14 6 0 1.304965 1.193772 -0.312961 15 1 0 0.849505 1.289748 -1.277591 16 1 0 1.667960 2.103626 0.128094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317428 2.074969 0.000000 4 H 2.096264 2.424664 1.074304 0.000000 5 H 2.091840 3.041177 1.071059 1.818852 0.000000 6 C 1.503644 2.207767 2.477690 3.464499 2.725881 7 H 2.143996 3.044360 2.699414 3.762540 2.557057 8 H 2.150012 2.435187 3.340773 4.236587 3.717268 9 C 2.902891 3.649273 2.965838 3.745647 2.779947 10 H 3.649308 4.528751 3.541502 4.366939 3.032010 11 C 2.515510 3.078207 3.222002 4.118009 3.337844 12 H 3.444576 4.014237 4.171927 5.127805 4.140068 13 H 2.766063 2.954680 3.619931 4.340455 3.990109 14 C 2.965803 3.541431 2.683555 3.114008 2.679416 15 H 2.779874 3.031896 2.679373 2.884207 3.068288 16 H 3.745628 4.366885 3.114023 3.345023 2.884268 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.083746 1.754848 0.000000 9 C 2.515516 2.766075 3.444580 0.000000 10 H 3.078242 2.954732 4.014266 1.075851 0.000000 11 C 1.582641 2.182495 2.187243 1.503645 2.207770 12 H 2.187244 2.479973 2.499764 2.150013 2.435182 13 H 2.182492 3.059656 2.479966 2.143996 3.044353 14 C 3.221983 3.619911 4.171911 1.317429 2.074970 15 H 3.337805 3.990067 4.140033 2.091840 3.041177 16 H 4.118000 4.340447 5.127797 2.096265 2.424666 11 12 13 14 15 11 C 0.000000 12 H 1.083746 0.000000 13 H 1.083493 1.754847 0.000000 14 C 2.477689 3.340778 2.699423 0.000000 15 H 2.725878 3.717275 2.557073 1.071058 0.000000 16 H 3.464500 4.236591 3.762546 1.074304 1.818850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942695 3.6786505 2.3351646 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 229.3982335241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674234866 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.36D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003014143 -0.000499410 -0.000108966 2 1 -0.000429417 -0.000346836 0.000106457 3 6 -0.015364375 -0.000658459 0.001838349 4 1 -0.002222827 -0.000505584 0.000432439 5 1 -0.001020818 0.000258357 -0.000024442 6 6 0.001601708 0.001429452 0.000500991 7 1 0.000172233 0.000272811 0.000047633 8 1 0.000098683 0.000053008 0.000234864 9 6 0.003012674 -0.000500281 0.000109200 10 1 0.000428843 -0.000346945 -0.000106243 11 6 -0.001600778 0.001429719 -0.000501349 12 1 -0.000098656 0.000053053 -0.000234747 13 1 -0.000171994 0.000272763 -0.000047658 14 6 0.015365063 -0.000663445 -0.001838548 15 1 0.001021213 0.000258092 0.000024307 16 1 0.002222591 -0.000506295 -0.000432288 ------------------------------------------------------------------- Cartesian Forces: Max 0.015365063 RMS 0.003298203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 69 Maximum DWI gradient std dev = 0.006334589 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.08430 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428312 0.027344 -0.289701 2 1 0 -1.890256 -0.036421 -1.259281 3 6 0 -1.332923 1.192853 0.316270 4 1 0 -1.716577 2.096068 -0.120774 5 1 0 -0.871814 1.295404 1.277778 6 6 0 -0.757363 -1.218288 0.222165 7 1 0 -0.798498 -1.260007 1.304152 8 1 0 -1.236172 -2.109348 -0.167162 9 6 0 1.428335 0.026847 0.289692 10 1 0 1.890299 -0.037082 1.259252 11 6 0 0.756946 -1.218555 -0.222159 12 1 0 1.235444 -2.109779 0.167173 13 1 0 0.798064 -1.260299 -1.304146 14 6 0 1.333316 1.192393 -0.316267 15 1 0 0.872209 1.295107 -1.277757 16 1 0 1.717295 2.095474 0.120767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317084 2.074632 0.000000 4 H 2.095531 2.423607 1.074242 0.000000 5 H 2.091567 3.040995 1.071277 1.819515 0.000000 6 C 1.504586 2.207926 2.480671 3.467370 2.728748 7 H 2.143433 3.043072 2.697785 3.759857 2.556599 8 H 2.148811 2.432607 3.338802 4.233020 3.716576 9 C 2.914812 3.662836 2.997469 3.786902 2.806463 10 H 3.662866 4.542643 3.576467 4.411843 3.066779 11 C 2.516383 3.079082 3.236101 4.137067 3.350024 12 H 3.445523 4.012927 4.186421 5.146503 4.155629 13 H 2.764756 2.954142 3.631089 4.357635 3.998305 14 C 2.997438 3.576405 2.740244 3.186957 2.722901 15 H 2.806399 3.066679 2.722864 2.946517 3.093926 16 H 3.786884 4.411795 3.186970 3.442357 2.946570 6 7 8 9 10 6 C 0.000000 7 H 1.083572 0.000000 8 H 1.083891 1.754338 0.000000 9 C 2.516387 2.764762 3.445526 0.000000 10 H 3.079110 2.954183 4.012950 1.075892 0.000000 11 C 1.578150 2.179622 2.183817 1.504587 2.207928 12 H 2.183818 2.480274 2.494127 2.148811 2.432601 13 H 2.179620 3.058142 2.480269 2.143434 3.043066 14 C 3.236083 3.631068 4.186406 1.317084 2.074632 15 H 3.349989 3.998265 4.155599 2.091568 3.040995 16 H 4.137057 4.357622 5.146494 2.095531 2.423607 11 12 13 14 15 11 C 0.000000 12 H 1.083891 0.000000 13 H 1.083572 1.754337 0.000000 14 C 2.480671 3.338807 2.697794 0.000000 15 H 2.728748 3.716585 2.556617 1.071276 0.000000 16 H 3.467371 4.233024 3.759864 1.074242 1.819514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063672 3.6094744 2.3109899 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 228.8535797346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676447956 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003139544 -0.000520171 0.000013883 2 1 -0.000373317 -0.000318365 0.000083632 3 6 -0.013507678 -0.000701743 0.001377845 4 1 -0.001887991 -0.000468248 0.000329599 5 1 -0.000972607 0.000222176 -0.000004786 6 6 0.001127419 0.001467815 0.000689564 7 1 0.000162436 0.000274650 0.000062264 8 1 0.000083180 0.000046893 0.000252141 9 6 0.003138453 -0.000521074 -0.000013629 10 1 0.000372881 -0.000318456 -0.000083469 11 6 -0.001126666 0.001468110 -0.000689830 12 1 -0.000083153 0.000046930 -0.000252087 13 1 -0.000162257 0.000274664 -0.000062285 14 6 0.013508141 -0.000706217 -0.001378021 15 1 0.000972917 0.000221880 0.000004679 16 1 0.001887785 -0.000468845 -0.000329500 ------------------------------------------------------------------- Cartesian Forces: Max 0.013508141 RMS 0.002916884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006343976 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.39861 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435235 0.025920 -0.289651 2 1 0 -1.899632 -0.044414 -1.257656 3 6 0 -1.361167 1.191256 0.319094 4 1 0 -1.764213 2.087476 -0.114726 5 1 0 -0.896209 1.300629 1.278248 6 6 0 -0.755114 -1.215006 0.223869 7 1 0 -0.794255 -1.252658 1.306152 8 1 0 -1.234122 -2.108369 -0.160285 9 6 0 1.435256 0.025421 0.289644 10 1 0 1.899665 -0.045077 1.257630 11 6 0 0.754699 -1.215272 -0.223864 12 1 0 1.233394 -2.108799 0.160297 13 1 0 0.793825 -1.252949 -1.306147 14 6 0 1.361562 1.190787 -0.319092 15 1 0 0.896611 1.300324 -1.278230 16 1 0 1.764927 2.086867 0.114721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.316839 2.074359 0.000000 4 H 2.094956 2.422722 1.074177 0.000000 5 H 2.091349 3.040856 1.071506 1.820148 0.000000 6 C 1.505379 2.207968 2.483237 3.469772 2.731308 7 H 2.142943 3.042174 2.695995 3.757155 2.555475 8 H 2.147643 2.430440 3.336686 4.229444 3.715485 9 C 2.928361 3.677022 3.029855 3.827818 2.835353 10 H 3.677047 4.556460 3.611426 4.455912 3.102944 11 C 2.518073 3.079790 3.250088 4.155115 3.363272 12 H 3.446891 4.011001 4.200873 5.164302 4.172437 13 H 2.763598 2.952562 3.641365 4.372812 4.007003 14 C 3.029827 3.611372 2.796522 3.258265 2.767867 15 H 2.835295 3.102857 2.767834 3.008876 3.122464 16 H 3.827800 4.455869 3.258275 3.536591 3.008922 6 7 8 9 10 6 C 0.000000 7 H 1.083645 0.000000 8 H 1.084030 1.753898 0.000000 9 C 2.518076 2.763602 3.446893 0.000000 10 H 3.079813 2.952595 4.011019 1.075939 0.000000 11 C 1.574802 2.177523 2.181071 1.505379 2.207970 12 H 2.181072 2.481396 2.488254 2.147644 2.430434 13 H 2.177522 3.057140 2.481393 2.142944 3.042169 14 C 3.250071 3.641344 4.200860 1.316840 2.074359 15 H 3.363240 4.006966 4.172411 2.091350 3.040856 16 H 4.155104 4.372797 5.164294 2.094956 2.422722 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.083645 1.753898 0.000000 14 C 2.483238 3.336691 2.696006 0.000000 15 H 2.731309 3.715495 2.555494 1.071505 0.000000 16 H 3.469773 4.229447 3.757163 1.074177 1.820147 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6204323 3.5400065 2.2866015 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 228.3039098235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678398821 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.22D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003076444 -0.000531221 0.000098600 2 1 -0.000315483 -0.000292429 0.000064599 3 6 -0.011854468 -0.000724457 0.001008668 4 1 -0.001599950 -0.000426102 0.000242513 5 1 -0.000912517 0.000189429 0.000006704 6 6 0.000866201 0.001469369 0.000830130 7 1 0.000162463 0.000275176 0.000071809 8 1 0.000076481 0.000042905 0.000267200 9 6 0.003075612 -0.000532105 -0.000098343 10 1 0.000315149 -0.000292503 -0.000064476 11 6 -0.000865566 0.001469691 -0.000830330 12 1 -0.000076456 0.000042938 -0.000267185 13 1 -0.000162321 0.000275230 -0.000071827 14 6 0.011854765 -0.000728441 -0.001008823 15 1 0.000912759 0.000189126 -0.000006788 16 1 0.001599775 -0.000426606 -0.000242451 ------------------------------------------------------------------- Cartesian Forces: Max 0.011854765 RMS 0.002577745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006289140 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 4.71294 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442757 0.024295 -0.289425 2 1 0 -1.908488 -0.052769 -1.256332 3 6 0 -1.389282 1.189445 0.321456 4 1 0 -1.810151 2.078515 -0.109988 5 1 0 -0.922107 1.305706 1.278981 6 6 0 -0.753075 -1.211314 0.226123 7 1 0 -0.789349 -1.244330 1.308724 8 1 0 -1.231994 -2.107423 -0.152079 9 6 0 1.442777 0.023793 0.289418 10 1 0 1.908512 -0.053434 1.256309 11 6 0 0.752661 -1.211580 -0.226118 12 1 0 1.231267 -2.107852 0.152091 13 1 0 0.788923 -1.244618 -1.308719 14 6 0 1.389677 1.188966 -0.321453 15 1 0 0.922515 1.305392 -1.278965 16 1 0 1.810861 2.077890 0.109983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.316666 2.074146 0.000000 4 H 2.094516 2.422013 1.074113 0.000000 5 H 2.091169 3.040758 1.071739 1.820739 0.000000 6 C 1.506049 2.207913 2.485456 3.471795 2.733582 7 H 2.142529 3.041677 2.694045 3.754474 2.553662 8 H 2.146510 2.428708 3.334413 4.225886 3.713948 9 C 2.943020 3.691366 3.062732 3.868196 2.866218 10 H 3.691388 4.569776 3.646114 4.498936 3.140092 11 C 2.520170 3.079918 3.263844 4.172075 3.377409 12 H 3.448390 4.008127 4.215226 5.181175 4.190379 13 H 2.762155 2.949454 3.650577 4.385813 4.015964 14 C 3.062706 3.646066 2.852358 3.327899 2.814136 15 H 2.866167 3.140015 2.814107 3.071106 3.153683 16 H 3.868179 4.498898 3.327908 3.627687 3.071146 6 7 8 9 10 6 C 0.000000 7 H 1.083712 0.000000 8 H 1.084164 1.753513 0.000000 9 C 2.520171 2.762156 3.448391 0.000000 10 H 3.079937 2.949481 4.008143 1.075989 0.000000 11 C 1.572183 2.175915 2.178732 1.506049 2.207914 12 H 2.178732 2.483216 2.481971 2.146510 2.428701 13 H 2.175915 3.056461 2.483215 2.142530 3.041672 14 C 3.263828 3.650557 4.215214 1.316666 2.074146 15 H 3.377381 4.015930 4.190356 2.091170 3.040758 16 H 4.172064 4.385797 5.181167 2.094516 2.422012 11 12 13 14 15 11 C 0.000000 12 H 1.084163 0.000000 13 H 1.083712 1.753513 0.000000 14 C 2.485457 3.334418 2.694055 0.000000 15 H 2.733584 3.713958 2.553681 1.071738 0.000000 16 H 3.471795 4.225889 3.754482 1.074113 1.820738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363561 3.4711857 2.2623346 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 227.7596799721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680117443 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002885196 -0.000529387 0.000157707 2 1 -0.000256770 -0.000267719 0.000048499 3 6 -0.010388101 -0.000730346 0.000715293 4 1 -0.001354983 -0.000384405 0.000170284 5 1 -0.000848543 0.000160963 0.000013368 6 6 0.000712396 0.001437777 0.000942473 7 1 0.000166109 0.000274543 0.000077691 8 1 0.000071749 0.000040921 0.000280556 9 6 0.002884544 -0.000530215 -0.000157463 10 1 0.000256509 -0.000267777 -0.000048406 11 6 -0.000711844 0.001438110 -0.000942625 12 1 -0.000071725 0.000040953 -0.000280562 13 1 -0.000165990 0.000274620 -0.000077704 14 6 0.010388278 -0.000733872 -0.000715428 15 1 0.000848732 0.000160667 -0.000013433 16 1 0.001354835 -0.000384833 -0.000170249 ------------------------------------------------------------------- Cartesian Forces: Max 0.010388278 RMS 0.002274375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006258945 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.02728 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450630 0.022475 -0.289035 2 1 0 -1.916530 -0.061471 -1.255346 3 6 0 -1.417251 1.187430 0.323378 4 1 0 -1.854449 2.069236 -0.106578 5 1 0 -0.949408 1.310643 1.279968 6 6 0 -0.751110 -1.207245 0.228969 7 1 0 -0.783615 -1.234937 1.311903 8 1 0 -1.229795 -2.106494 -0.142386 9 6 0 1.450648 0.021971 0.289029 10 1 0 1.916546 -0.062138 1.255326 11 6 0 0.750697 -1.207510 -0.228965 12 1 0 1.229069 -2.106922 0.142398 13 1 0 0.783192 -1.235223 -1.311898 14 6 0 1.417646 1.186942 -0.323376 15 1 0 0.949822 1.310320 -1.279953 16 1 0 1.855155 2.068597 0.106575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073982 0.000000 4 H 2.094180 2.421453 1.074052 0.000000 5 H 2.091021 3.040696 1.071971 1.821284 0.000000 6 C 1.506609 2.207758 2.487394 3.473512 2.735632 7 H 2.142194 3.041592 2.691940 3.751844 2.551173 8 H 2.145410 2.427427 3.331968 4.222345 3.711945 9 C 2.958306 3.705393 3.095854 3.907872 2.898776 10 H 3.705413 4.582132 3.680237 4.540698 3.177865 11 C 2.522363 3.079117 3.277319 4.187939 3.392393 12 H 3.449820 4.004042 4.229482 5.197151 4.209463 13 H 2.760075 2.944383 3.658596 4.396521 4.025060 14 C 3.095831 3.680194 2.907736 3.395888 2.861636 15 H 2.898730 3.177796 2.861609 3.133161 3.187518 16 H 3.907856 4.540663 3.395894 3.715723 3.133196 6 7 8 9 10 6 C 0.000000 7 H 1.083775 0.000000 8 H 1.084294 1.753181 0.000000 9 C 2.522363 2.760076 3.449820 0.000000 10 H 3.079133 2.944406 4.004054 1.076041 0.000000 11 C 1.570072 2.174658 2.176699 1.506609 2.207758 12 H 2.176699 2.485759 2.475301 2.145410 2.427421 13 H 2.174658 3.056013 2.485758 2.142196 3.041588 14 C 3.277304 3.658577 4.229471 1.316543 2.073982 15 H 3.392366 4.025028 4.209443 2.091022 3.040696 16 H 4.187928 4.396505 5.197142 2.094180 2.421451 11 12 13 14 15 11 C 0.000000 12 H 1.084294 0.000000 13 H 1.083775 1.753181 0.000000 14 C 2.487395 3.331973 2.691949 0.000000 15 H 2.735634 3.711954 2.551191 1.071971 0.000000 16 H 3.473512 4.222348 3.751852 1.074052 1.821283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539921 3.4036661 2.2384310 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 227.2277697364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681630438 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002617451 -0.000514177 0.000200150 2 1 -0.000199012 -0.000243437 0.000035030 3 6 -0.009091481 -0.000723636 0.000484801 4 1 -0.001147268 -0.000345155 0.000111173 5 1 -0.000785136 0.000136294 0.000017003 6 6 0.000616581 0.001379270 0.001030886 7 1 0.000170176 0.000272136 0.000079974 8 1 0.000067242 0.000040755 0.000291364 9 6 0.002616926 -0.000514927 -0.000199933 10 1 0.000198805 -0.000243480 -0.000034961 11 6 -0.000616092 0.001379595 -0.001031002 12 1 -0.000067220 0.000040786 -0.000291381 13 1 -0.000170071 0.000272223 -0.000079984 14 6 0.009091572 -0.000726739 -0.000484914 15 1 0.000785285 0.000136014 -0.000017053 16 1 0.001147143 -0.000345519 -0.000111153 ------------------------------------------------------------------- Cartesian Forces: Max 0.009091572 RMS 0.002003128 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 = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006315723 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.34161 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458632 0.020475 -0.288486 2 1 0 -1.923470 -0.070477 -1.254736 3 6 0 -1.445058 1.185222 0.324889 4 1 0 -1.897173 2.059676 -0.104510 5 1 0 -0.978067 1.315449 1.281221 6 6 0 -0.749130 -1.202836 0.232447 7 1 0 -0.776937 -1.224424 1.315710 8 1 0 -1.227556 -2.105566 -0.131083 9 6 0 1.458648 0.019969 0.288481 10 1 0 1.923479 -0.071146 1.254718 11 6 0 0.748719 -1.203099 -0.232443 12 1 0 1.226831 -2.105993 0.131094 13 1 0 0.776519 -1.224706 -1.315707 14 6 0 1.445454 1.184724 -0.324887 15 1 0 0.978487 1.315116 -1.281208 16 1 0 1.897876 2.059022 0.104506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.316453 2.073854 0.000000 4 H 2.093921 2.421004 1.073993 0.000000 5 H 2.090904 3.040667 1.072199 1.821779 0.000000 6 C 1.507068 2.207492 2.489113 3.474986 2.737535 7 H 2.141945 3.041928 2.689704 3.749302 2.548057 8 H 2.144346 2.426619 3.329339 4.218807 3.709473 9 C 2.973789 3.718659 3.129001 3.946693 2.932812 10 H 3.718676 4.593079 3.713500 4.580970 3.215947 11 C 2.524416 3.077095 3.290495 4.202715 3.408233 12 H 3.451032 3.998530 4.243659 5.212265 4.229732 13 H 2.757092 2.936989 3.665339 4.404860 4.034227 14 C 3.128980 3.713461 2.962645 3.462262 2.910348 15 H 2.932770 3.215886 2.910324 3.195060 3.223995 16 H 3.946677 4.580937 3.462268 3.800800 3.195091 6 7 8 9 10 6 C 0.000000 7 H 1.083836 0.000000 8 H 1.084420 1.752906 0.000000 9 C 2.524416 2.757092 3.451033 0.000000 10 H 3.077109 2.937008 3.998541 1.076097 0.000000 11 C 1.568335 2.173675 2.174945 1.507069 2.207493 12 H 2.174945 2.489090 2.468350 2.144347 2.426613 13 H 2.173674 3.055746 2.489089 2.141946 3.041924 14 C 3.290481 3.665321 4.243648 1.316453 2.073854 15 H 3.408209 4.034199 4.229713 2.090905 3.040667 16 H 4.202704 4.404844 5.212256 2.093921 2.421003 11 12 13 14 15 11 C 0.000000 12 H 1.084420 0.000000 13 H 1.083836 1.752905 0.000000 14 C 2.489113 3.329344 2.689712 0.000000 15 H 2.737537 3.709481 2.548073 1.072199 0.000000 16 H 3.474986 4.218810 3.749309 1.073993 1.821779 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731846 3.3379122 2.2150711 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 226.7129347524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682961715 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-08 3.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002313385 -0.000486714 0.000231247 2 1 -0.000144441 -0.000219253 0.000024366 3 6 -0.007947609 -0.000708664 0.000306918 4 1 -0.000971292 -0.000309108 0.000063712 5 1 -0.000724309 0.000114553 0.000018345 6 6 0.000553563 0.001301406 0.001093678 7 1 0.000172776 0.000267274 0.000078356 8 1 0.000063054 0.000042282 0.000298350 9 6 0.002312953 -0.000487374 -0.000231062 10 1 0.000144273 -0.000219281 -0.000024315 11 6 -0.000553124 0.001301714 -0.001093767 12 1 -0.000063033 0.000042313 -0.000298370 13 1 -0.000172680 0.000267364 -0.000078362 14 6 0.007947640 -0.000711383 -0.000307012 15 1 0.000724428 0.000114292 -0.000018383 16 1 0.000971186 -0.000309419 -0.000063701 ------------------------------------------------------------------- Cartesian Forces: Max 0.007947640 RMS 0.001761319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006527586 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.65595 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466579 0.018316 -0.287780 2 1 0 -1.929068 -0.079720 -1.254529 3 6 0 -1.472687 1.182825 0.326021 4 1 0 -1.938386 2.049859 -0.103767 5 1 0 -1.008054 1.320113 1.282761 6 6 0 -0.747074 -1.198123 0.236571 7 1 0 -0.769259 -1.212775 1.320139 8 1 0 -1.225304 -2.104613 -0.118114 9 6 0 1.466593 0.017808 0.287775 10 1 0 1.929070 -0.080390 1.254513 11 6 0 0.746665 -1.198385 -0.236568 12 1 0 1.224579 -2.105039 0.118124 13 1 0 0.768844 -1.213054 -1.320135 14 6 0 1.473083 1.182318 -0.326020 15 1 0 1.008478 1.319769 -1.282750 16 1 0 1.939085 2.049192 0.103764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076156 0.000000 3 C 1.316385 2.073750 0.000000 4 H 2.093712 2.420629 1.073938 0.000000 5 H 2.090818 3.040664 1.072420 1.822227 0.000000 6 C 1.507433 2.207105 2.490668 3.476269 2.739368 7 H 2.141785 3.042677 2.687375 3.746886 2.544395 8 H 2.143322 2.426297 3.326516 4.215250 3.706535 9 C 2.989106 3.730781 3.161977 3.984523 2.968143 10 H 3.730796 4.602230 3.745632 4.619535 3.254059 11 C 2.526150 3.073630 3.303361 4.216424 3.424943 12 H 3.451916 3.991439 4.257760 5.226545 4.251199 13 H 2.753024 2.927026 3.670766 4.410810 4.043435 14 C 3.161957 3.745598 3.017072 3.527060 2.960271 15 H 2.968105 3.254004 2.960249 3.256845 3.263165 16 H 3.984509 4.619506 3.527064 3.883022 3.256872 6 7 8 9 10 6 C 0.000000 7 H 1.083894 0.000000 8 H 1.084541 1.752690 0.000000 9 C 2.526150 2.753024 3.451916 0.000000 10 H 3.073643 2.927043 3.991448 1.076156 0.000000 11 C 1.566882 2.172917 2.173463 1.507433 2.207106 12 H 2.173463 2.493263 2.461246 2.143322 2.426292 13 H 2.172917 3.055619 2.493263 2.141786 3.042674 14 C 3.303348 3.670750 4.257750 1.316385 2.073750 15 H 3.424921 4.043409 4.251183 2.090818 3.040664 16 H 4.216414 4.410796 5.226537 2.093712 2.420628 11 12 13 14 15 11 C 0.000000 12 H 1.084541 0.000000 13 H 1.083894 1.752690 0.000000 14 C 2.490669 3.326520 2.687382 0.000000 15 H 2.739369 3.706543 2.544408 1.072420 0.000000 16 H 3.476269 4.215253 3.746892 1.073938 1.822226 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937938 3.2742421 2.1923875 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 226.2185296165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000074 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684132716 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 3.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002002836 -0.000448647 0.000253530 2 1 -0.000095203 -0.000195107 0.000016829 3 6 -0.006940144 -0.000689043 0.000173587 4 1 -0.000822340 -0.000276588 0.000026892 5 1 -0.000666584 0.000094909 0.000017585 6 6 0.000508621 0.001211240 0.001127582 7 1 0.000172644 0.000259436 0.000072665 8 1 0.000059631 0.000045331 0.000300301 9 6 0.002002477 -0.000449215 -0.000253379 10 1 0.000095066 -0.000195121 -0.000016792 11 6 -0.000508226 0.001211523 -0.001127649 12 1 -0.000059611 0.000045361 -0.000300320 13 1 -0.000172554 0.000259523 -0.000072668 14 6 0.006940131 -0.000691419 -0.000173663 15 1 0.000666680 0.000094669 -0.000017613 16 1 0.000822249 -0.000276853 -0.000026886 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940144 RMS 0.001546484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006989489 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.97028 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474325 0.016028 -0.286916 2 1 0 -1.933163 -0.089109 -1.254728 3 6 0 -1.500124 1.180239 0.326818 4 1 0 -1.978165 2.039806 -0.104289 5 1 0 -1.039320 1.324604 1.284606 6 6 0 -0.744903 -1.193142 0.241325 7 1 0 -0.760585 -1.200030 1.325138 8 1 0 -1.223049 -2.103605 -0.103518 9 6 0 1.474337 0.015517 0.286912 10 1 0 1.933158 -0.089780 1.254714 11 6 0 0.744496 -1.193403 -0.241321 12 1 0 1.222325 -2.104030 0.103528 13 1 0 0.760175 -1.200304 -1.325134 14 6 0 1.500520 1.179722 -0.326818 15 1 0 1.039748 1.324249 -1.284596 16 1 0 1.978860 2.039125 0.104285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073657 0.000000 4 H 2.093534 2.420292 1.073886 0.000000 5 H 2.090761 3.040683 1.072632 1.822628 0.000000 6 C 1.507709 2.206586 2.492108 3.477403 2.741197 7 H 2.141714 3.043812 2.685002 3.744635 2.540297 8 H 2.142339 2.426466 3.323490 4.211656 3.703142 9 C 3.003978 3.741478 3.194618 4.021263 3.004592 10 H 3.741491 4.609310 3.776422 4.656229 3.291960 11 C 2.527443 3.068601 3.315912 4.229101 3.442501 12 H 3.452392 3.982696 4.271768 5.240009 4.273817 13 H 2.747790 2.914409 3.674899 4.414440 4.052664 14 C 3.194601 3.776390 3.071009 3.590335 3.011388 15 H 3.004558 3.291910 3.011369 3.318576 3.305045 16 H 4.021249 4.656202 3.590339 3.962518 3.318600 6 7 8 9 10 6 C 0.000000 7 H 1.083948 0.000000 8 H 1.084658 1.752535 0.000000 9 C 2.527442 2.747789 3.452392 0.000000 10 H 3.068612 2.914424 3.982704 1.076218 0.000000 11 C 1.565649 2.172350 2.172255 1.507709 2.206587 12 H 2.172255 2.498295 2.454124 2.142340 2.426462 13 H 2.172350 3.055594 2.498295 2.141715 3.043809 14 C 3.315900 3.674884 4.271759 1.316329 2.073657 15 H 3.442480 4.052640 4.273801 2.090761 3.040683 16 H 4.229092 4.414427 5.240001 2.093533 2.420291 11 12 13 14 15 11 C 0.000000 12 H 1.084658 0.000000 13 H 1.083948 1.752535 0.000000 14 C 2.492109 3.323494 2.685008 0.000000 15 H 2.741198 3.703149 2.540309 1.072631 0.000000 16 H 3.477403 4.211659 3.744640 1.073886 1.822627 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7157136 3.2128388 2.1704652 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 225.7466882366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685162424 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-02 3.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.91D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001706901 -0.000401692 0.000267879 2 1 -0.000053025 -0.000171077 0.000012591 3 6 -0.006053608 -0.000667265 0.000078350 4 1 -0.000696393 -0.000247682 -0.000000052 5 1 -0.000611693 0.000076741 0.000014818 6 6 0.000472194 0.001114440 0.001129795 7 1 0.000168938 0.000248280 0.000063122 8 1 0.000057248 0.000049570 0.000296265 9 6 0.001706601 -0.000402171 -0.000267759 10 1 0.000052911 -0.000171079 -0.000012564 11 6 -0.000471837 0.001114698 -0.001129847 12 1 -0.000057228 0.000049598 -0.000296281 13 1 -0.000168855 0.000248362 -0.000063123 14 6 0.006053562 -0.000669337 -0.000078410 15 1 0.000611771 0.000076522 -0.000014838 16 1 0.000696313 -0.000247909 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.006053608 RMS 0.001356052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007813098 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.28462 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481775 0.013649 -0.285901 2 1 0 -1.935697 -0.098533 -1.255312 3 6 0 -1.527359 1.177456 0.327340 4 1 0 -2.016613 2.029525 -0.105950 5 1 0 -1.071789 1.328865 1.286766 6 6 0 -0.742598 -1.187925 0.246646 7 1 0 -0.750998 -1.186281 1.330613 8 1 0 -1.220785 -2.102499 -0.087442 9 6 0 1.481787 0.013136 0.285897 10 1 0 1.935686 -0.099204 1.255300 11 6 0 0.742192 -1.188185 -0.246643 12 1 0 1.220061 -2.102922 0.087451 13 1 0 0.750593 -1.186551 -1.330610 14 6 0 1.527755 1.176930 -0.327340 15 1 0 1.072221 1.328499 -1.286758 16 1 0 2.017305 2.028831 0.105947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316278 2.073566 0.000000 4 H 2.093368 2.419961 1.073840 0.000000 5 H 2.090733 3.040718 1.072831 1.822985 0.000000 6 C 1.507903 2.205933 2.493469 3.478423 2.743073 7 H 2.141725 3.045277 2.682638 3.742580 2.535900 8 H 2.141398 2.427117 3.320261 4.208005 3.699312 9 C 3.018220 3.750599 3.226812 4.056867 3.041978 10 H 3.750611 4.614194 3.805740 4.690966 3.329456 11 C 2.528236 3.062000 3.328149 4.240809 3.460840 12 H 3.452417 3.972329 4.285644 5.252674 4.297453 13 H 2.741416 2.899242 3.677824 4.415922 4.061902 14 C 3.226796 3.805711 3.124473 3.652188 3.063667 15 H 3.041947 3.329411 3.063649 3.380332 3.349598 16 H 4.056855 4.690941 3.652192 4.039480 3.380354 6 7 8 9 10 6 C 0.000000 7 H 1.084000 0.000000 8 H 1.084768 1.752436 0.000000 9 C 2.528236 2.741416 3.452417 0.000000 10 H 3.062009 2.899256 3.972336 1.076284 0.000000 11 C 1.564588 2.171948 2.171311 1.507903 2.205934 12 H 2.171311 2.504148 2.447103 2.141398 2.427113 13 H 2.171948 3.055631 2.504148 2.141725 3.045275 14 C 3.328138 3.677811 4.285636 1.316278 2.073566 15 H 3.460822 4.061881 4.297438 2.090733 3.040718 16 H 4.240800 4.415910 5.252667 2.093368 2.419961 11 12 13 14 15 11 C 0.000000 12 H 1.084768 0.000000 13 H 1.084000 1.752436 0.000000 14 C 2.493470 3.320265 2.682643 0.000000 15 H 2.743074 3.699318 2.535910 1.072831 0.000000 16 H 3.478423 4.208008 3.742584 1.073840 1.822985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388821 3.1537481 2.1493357 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 225.2982301733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000024 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686067269 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 3.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 2.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001439111 -0.000347536 0.000274472 2 1 -0.000019006 -0.000147303 0.000011461 3 6 -0.005273326 -0.000644720 0.000015747 4 1 -0.000589951 -0.000222259 -0.000017914 5 1 -0.000559040 0.000059663 0.000010331 6 6 0.000437849 0.001015163 0.001099114 7 1 0.000161217 0.000233675 0.000050465 8 1 0.000055848 0.000054446 0.000285667 9 6 0.001438862 -0.000347937 -0.000274377 10 1 0.000018912 -0.000147296 -0.000011443 11 6 -0.000437528 0.001015394 -0.001099155 12 1 -0.000055827 0.000054474 -0.000285681 13 1 -0.000161139 0.000233750 -0.000050465 14 6 0.005273257 -0.000646525 -0.000015794 15 1 0.000559104 0.000059463 -0.000010346 16 1 0.000589881 -0.000222452 0.000017917 ------------------------------------------------------------------- Cartesian Forces: Max 0.005273326 RMS 0.001187242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009083059 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.59897 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488887 0.011226 -0.284747 2 1 0 -1.936723 -0.107865 -1.256238 3 6 0 -1.554405 1.174463 0.327662 4 1 0 -2.053878 2.019022 -0.108559 5 1 0 -1.105358 1.332817 1.289248 6 6 0 -0.740161 -1.182500 0.252434 7 1 0 -0.740656 -1.171682 1.336427 8 1 0 -1.218485 -2.101248 -0.070143 9 6 0 1.488897 0.010711 0.284743 10 1 0 1.936707 -0.108535 1.256227 11 6 0 0.739757 -1.182759 -0.252431 12 1 0 1.217761 -2.101671 0.070151 13 1 0 0.740256 -1.171947 -1.336424 14 6 0 1.554801 1.173928 -0.327662 15 1 0 1.105794 1.332439 -1.289240 16 1 0 2.054567 2.018315 0.108556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316228 2.073468 0.000000 4 H 2.093204 2.419615 1.073798 0.000000 5 H 2.090731 3.040761 1.073017 1.823303 0.000000 6 C 1.508024 2.205152 2.494780 3.479355 2.745027 7 H 2.141804 3.046998 2.680334 3.740739 2.531353 8 H 2.140495 2.428223 3.316832 4.204281 3.695070 9 C 3.031751 3.758132 3.258504 4.091363 3.080122 10 H 3.758143 4.616920 3.833560 4.723761 3.366414 11 C 2.528536 3.053944 3.340087 4.251646 3.479848 12 H 3.451989 3.960473 4.299333 5.264567 4.321896 13 H 2.734045 2.881825 3.679713 4.415554 4.071153 14 C 3.258489 3.833534 3.177516 3.712782 3.117063 15 H 3.080094 3.366374 3.117048 3.442227 3.396732 16 H 4.091352 4.723738 3.712785 4.114178 3.442247 6 7 8 9 10 6 C 0.000000 7 H 1.084047 0.000000 8 H 1.084872 1.752385 0.000000 9 C 2.528536 2.734044 3.451989 0.000000 10 H 3.053952 2.881838 3.960480 1.076353 0.000000 11 C 1.563665 2.171685 2.170613 1.508024 2.205152 12 H 2.170613 2.510723 2.440282 2.140495 2.428219 13 H 2.171685 3.055688 2.510723 2.141804 3.046996 14 C 3.340077 3.679701 4.299326 1.316228 2.073468 15 H 3.479832 4.071133 4.321883 2.090731 3.040761 16 H 4.251638 4.415543 5.264561 2.093203 2.419615 11 12 13 14 15 11 C 0.000000 12 H 1.084872 0.000000 13 H 1.084047 1.752385 0.000000 14 C 2.494780 3.316835 2.680338 0.000000 15 H 2.745027 3.695076 2.531362 1.073017 0.000000 16 H 3.479355 4.204284 3.740743 1.073798 1.823302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632858 3.0968783 2.1289713 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8725371107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686861113 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-08 3.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001206390 -0.000287789 0.000273389 2 1 0.000006553 -0.000123937 0.000012812 3 6 -0.004585386 -0.000622032 -0.000019151 4 1 -0.000499841 -0.000199935 -0.000027730 5 1 -0.000508098 0.000043464 0.000004726 6 6 0.000401387 0.000916266 0.001036667 7 1 0.000149470 0.000215727 0.000035904 8 1 0.000055070 0.000059203 0.000268421 9 6 0.001206186 -0.000288121 -0.000273316 10 1 -0.000006631 -0.000123923 -0.000012799 11 6 -0.000401097 0.000916471 -0.001036699 12 1 -0.000055048 0.000059230 -0.000268432 13 1 -0.000149398 0.000215795 -0.000035903 14 6 0.004585298 -0.000623602 0.000019114 15 1 0.000508149 0.000043283 -0.000004735 16 1 0.000499778 -0.000200100 0.000027732 ------------------------------------------------------------------- Cartesian Forces: Max 0.004585386 RMS 0.001037161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010823489 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.91332 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495663 0.008812 -0.283474 2 1 0 -1.936385 -0.116957 -1.257452 3 6 0 -1.581294 1.171238 0.327879 4 1 0 -2.090147 2.008293 -0.111860 5 1 0 -1.139912 1.336355 1.292064 6 6 0 -0.737617 -1.176891 0.258547 7 1 0 -0.729786 -1.156434 1.342413 8 1 0 -1.216115 -2.099804 -0.051979 9 6 0 1.495671 0.008295 0.283471 10 1 0 1.936364 -0.117627 1.257443 11 6 0 0.737215 -1.177148 -0.258544 12 1 0 1.215393 -2.100225 0.051986 13 1 0 0.729390 -1.156694 -1.342411 14 6 0 1.581690 1.170695 -0.327879 15 1 0 1.140351 1.335964 -1.292057 16 1 0 2.090832 2.007574 0.111857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073358 0.000000 4 H 2.093032 2.419237 1.073761 0.000000 5 H 2.090752 3.040808 1.073188 1.823582 0.000000 6 C 1.508082 2.204259 2.496059 3.480220 2.747071 7 H 2.141933 3.048884 2.678135 3.739117 2.526803 8 H 2.139626 2.429740 3.313211 4.200473 3.690453 9 C 3.044587 3.764192 3.289700 4.124848 3.118862 10 H 3.764202 4.617670 3.859946 4.754715 3.402754 11 C 2.528412 3.044661 3.351760 4.261751 3.499383 12 H 3.451144 3.947365 4.312777 5.275733 4.346876 13 H 2.725915 2.862626 3.680815 4.413750 4.080446 14 C 3.289687 3.859923 3.230246 3.772349 3.171557 15 H 3.118837 3.402717 3.171543 3.504427 3.446343 16 H 4.124837 4.754695 3.772352 4.186960 3.504445 6 7 8 9 10 6 C 0.000000 7 H 1.084088 0.000000 8 H 1.084968 1.752368 0.000000 9 C 2.528411 2.725915 3.451144 0.000000 10 H 3.044668 2.862637 3.947371 1.076423 0.000000 11 C 1.562854 2.171539 2.170129 1.508082 2.204259 12 H 2.170129 2.517869 2.433730 2.139626 2.429736 13 H 2.171539 3.055728 2.517868 2.141934 3.048883 14 C 3.351751 3.680805 4.312771 1.316176 2.073358 15 H 3.499368 4.080429 4.346864 2.090753 3.040808 16 H 4.261744 4.413741 5.275727 2.093032 2.419237 11 12 13 14 15 11 C 0.000000 12 H 1.084968 0.000000 13 H 1.084088 1.752368 0.000000 14 C 2.496059 3.313214 2.678139 0.000000 15 H 2.747072 3.690458 2.526810 1.073188 0.000000 16 H 3.480220 4.200476 3.739120 1.073761 1.823582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7889579 3.0420168 2.1092890 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4675883953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687555411 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 3.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001009926 -0.000224046 0.000264866 2 1 0.000024073 -0.000101124 0.000015728 3 6 -0.003976717 -0.000599369 -0.000031052 4 1 -0.000423310 -0.000180144 -0.000030784 5 1 -0.000458460 0.000028060 -0.000001216 6 6 0.000360669 0.000819558 0.000946058 7 1 0.000134119 0.000194871 0.000020953 8 1 0.000054319 0.000063023 0.000245031 9 6 0.001009762 -0.000224320 -0.000264808 10 1 -0.000024137 -0.000101105 -0.000015720 11 6 -0.000360410 0.000819737 -0.000946084 12 1 -0.000054296 0.000063049 -0.000245041 13 1 -0.000134054 0.000194930 -0.000020951 14 6 0.003976614 -0.000600733 0.000031023 15 1 0.000458500 0.000027897 0.000001211 16 1 0.000423254 -0.000180285 0.000030786 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976717 RMS 0.000903003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012988313 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.22768 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502142 0.006471 -0.282115 2 1 0 -1.934880 -0.125642 -1.258908 3 6 0 -1.608085 1.167754 0.328108 4 1 0 -2.125635 1.997335 -0.115544 5 1 0 -1.175348 1.339343 1.295250 6 6 0 -0.735008 -1.171118 0.264814 7 1 0 -0.718671 -1.140777 1.348389 8 1 0 -1.213644 -2.098119 -0.033387 9 6 0 1.502149 0.005952 0.282113 10 1 0 1.934854 -0.126311 1.258900 11 6 0 0.734607 -1.171373 -0.264812 12 1 0 1.212922 -2.098539 0.033393 13 1 0 0.718280 -1.141032 -1.348387 14 6 0 1.608479 1.167201 -0.328108 15 1 0 1.175790 1.338940 -1.295244 16 1 0 2.126317 1.996604 0.115541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316121 2.073231 0.000000 4 H 2.092851 2.418821 1.073727 0.000000 5 H 2.090795 3.040853 1.073343 1.823825 0.000000 6 C 1.508092 2.203280 2.497316 3.481035 2.749201 7 H 2.142091 3.050846 2.676069 3.737699 2.522375 8 H 2.138784 2.431614 3.309409 4.196572 3.685496 9 C 3.056816 3.768983 3.320460 4.157470 3.158064 10 H 3.768992 4.616730 3.885021 4.783987 3.438432 11 C 2.527977 3.034460 3.363224 4.271297 3.519292 12 H 3.449954 3.933322 4.325922 5.286239 4.372087 13 H 2.717347 2.842233 3.681454 4.411021 4.089854 14 C 3.320448 3.885000 3.282819 3.831177 3.227169 15 H 3.158042 3.438400 3.227156 3.567154 3.498358 16 H 4.157461 4.783969 3.831179 4.258227 3.567170 6 7 8 9 10 6 C 0.000000 7 H 1.084123 0.000000 8 H 1.085056 1.752371 0.000000 9 C 2.527977 2.717347 3.449954 0.000000 10 H 3.034467 2.842242 3.933327 1.076494 0.000000 11 C 1.562137 2.171490 2.169815 1.508092 2.203280 12 H 2.169815 2.525385 2.427484 2.138784 2.431612 13 H 2.171490 3.055721 2.525385 2.142091 3.050845 14 C 3.363216 3.681445 4.325916 1.316121 2.073231 15 H 3.519279 4.089839 4.372077 2.090795 3.040853 16 H 4.271291 4.411013 5.286234 2.092851 2.418821 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 H 1.084123 1.752371 0.000000 14 C 2.497316 3.309412 2.676073 0.000000 15 H 2.749201 3.685501 2.522381 1.073343 0.000000 16 H 3.481035 4.196574 3.737702 1.073727 1.823825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8159720 2.9888650 2.0901638 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0802450832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688159611 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 3.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 1.67D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000846609 -0.000157797 0.000249520 2 1 0.000034730 -0.000078981 0.000019190 3 6 -0.003435434 -0.000576798 -0.000024628 4 1 -0.000357862 -0.000162218 -0.000028607 5 1 -0.000410116 0.000013401 -0.000006682 6 6 0.000315220 0.000726142 0.000833323 7 1 0.000116004 0.000171821 0.000007158 8 1 0.000052946 0.000065141 0.000216595 9 6 0.000846485 -0.000158024 -0.000249475 10 1 -0.000034782 -0.000078959 -0.000019185 11 6 -0.000314990 0.000726296 -0.000833344 12 1 -0.000052923 0.000065166 -0.000216603 13 1 -0.000115946 0.000171871 -0.000007156 14 6 0.003435321 -0.000577978 0.000024607 15 1 0.000410147 0.000013255 0.000006679 16 1 0.000357811 -0.000162337 0.000028608 ------------------------------------------------------------------- Cartesian Forces: Max 0.003435434 RMS 0.000782336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015502422 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.54205 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508379 0.004275 -0.280715 2 1 0 -1.932403 -0.133716 -1.260588 3 6 0 -1.634850 1.163973 0.328488 4 1 0 -2.160558 1.986149 -0.119264 5 1 0 -1.211598 1.341608 1.298885 6 6 0 -0.732393 -1.165200 0.271048 7 1 0 -0.707633 -1.124976 1.354170 8 1 0 -1.211049 -2.096151 -0.014854 9 6 0 1.508385 0.003754 0.280713 10 1 0 1.932371 -0.134384 1.260582 11 6 0 0.731994 -1.165454 -0.271046 12 1 0 1.210328 -2.096569 0.014860 13 1 0 0.707248 -1.125226 -1.354168 14 6 0 1.635244 1.163411 -0.328489 15 1 0 1.212043 1.341192 -1.298880 16 1 0 2.161236 1.985407 0.119260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076564 0.000000 3 C 1.316064 2.073089 0.000000 4 H 2.092661 2.418369 1.073697 0.000000 5 H 2.090855 3.040895 1.073483 1.824035 0.000000 6 C 1.508068 2.202247 2.498554 3.481810 2.751394 7 H 2.142254 3.052805 2.674143 3.736455 2.518148 8 H 2.137960 2.433794 3.305434 4.192570 3.680230 9 C 3.068561 3.772734 3.350867 4.189393 3.197629 10 H 3.772742 4.614410 3.908912 4.811725 3.473407 11 C 2.527376 3.023688 3.374555 4.280479 3.539433 12 H 3.448519 3.918714 4.338725 5.296174 4.397216 13 H 2.708704 2.821278 3.682009 4.407943 4.099503 14 C 3.350857 3.908894 3.335436 3.889574 3.283992 15 H 3.197609 3.473378 3.283981 3.630688 3.552804 16 H 4.189384 4.811709 3.889576 4.328371 3.630702 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085137 1.752380 0.000000 9 C 2.527376 2.708704 3.448518 0.000000 10 H 3.023694 2.821286 3.918719 1.076564 0.000000 11 C 1.561504 2.171518 2.169619 1.508068 2.202247 12 H 2.169619 2.533046 2.421560 2.137961 2.433791 13 H 2.171518 3.055648 2.533046 2.142254 3.052803 14 C 3.374548 3.682001 4.338720 1.316064 2.073089 15 H 3.539422 4.099490 4.397206 2.090855 3.040895 16 H 4.280473 4.407936 5.296169 2.092661 2.418369 11 12 13 14 15 11 C 0.000000 12 H 1.085137 0.000000 13 H 1.084151 1.752380 0.000000 14 C 2.498554 3.305437 2.674145 0.000000 15 H 2.751394 3.680234 2.518153 1.073483 0.000000 16 H 3.481810 4.192572 3.736457 1.073697 1.824035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8444258 2.9370910 2.0714529 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7067758133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688681706 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 3.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710458 -0.000090377 0.000228412 2 1 0.000040242 -0.000057581 0.000022375 3 6 -0.002951288 -0.000554517 -0.000004571 4 1 -0.000301380 -0.000145478 -0.000022860 5 1 -0.000363435 -0.000000581 -0.000011108 6 6 0.000266060 0.000636631 0.000706259 7 1 0.000096269 0.000147514 -0.000004162 8 1 0.000050383 0.000064999 0.000184703 9 6 0.000710369 -0.000090564 -0.000228378 10 1 -0.000040282 -0.000057558 -0.000022373 11 6 -0.000265858 0.000636759 -0.000706276 12 1 -0.000050361 0.000065022 -0.000184709 13 1 -0.000096219 0.000147555 0.000004164 14 6 0.002951167 -0.000555534 0.000004555 15 1 0.000363457 -0.000000711 0.000011108 16 1 0.000301335 -0.000145579 0.000022861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951288 RMS 0.000673297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018305425 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.85641 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514414 0.002310 -0.279332 2 1 0 -1.929078 -0.140926 -1.262527 3 6 0 -1.661668 1.159849 0.329183 4 1 0 -2.195092 1.974755 -0.122647 5 1 0 -1.248650 1.342920 1.303111 6 6 0 -0.729842 -1.159160 0.277052 7 1 0 -0.697019 -1.109314 1.359582 8 1 0 -1.208335 -2.093866 0.003097 9 6 0 1.514419 0.001788 0.279330 10 1 0 1.929042 -0.141591 1.262521 11 6 0 0.729445 -1.159414 -0.277050 12 1 0 1.207615 -2.094284 -0.003092 13 1 0 0.696639 -1.109560 -1.359580 14 6 0 1.662062 1.159278 -0.329184 15 1 0 1.249098 1.342492 -1.303108 16 1 0 2.195767 1.974002 0.122644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072936 0.000000 4 H 2.092465 2.417891 1.073669 0.000000 5 H 2.090931 3.040934 1.073608 1.824213 0.000000 6 C 1.508023 2.201198 2.499764 3.482549 2.753610 7 H 2.142401 3.054701 2.672334 3.735332 2.514147 8 H 2.137150 2.436237 3.301288 4.188459 3.674665 9 C 3.079924 3.775627 3.380994 4.220741 3.237486 10 H 3.775634 4.610961 3.931675 4.837985 3.507585 11 C 2.526759 3.012678 3.385841 4.289495 3.559697 12 H 3.446950 3.903925 4.351158 5.305638 4.421965 13 H 2.700361 2.800368 3.682899 4.405123 4.109590 14 C 3.380985 3.931659 3.388307 3.947821 3.342208 15 H 3.237469 3.507560 3.342199 3.695360 3.609865 16 H 4.220734 4.837970 3.947823 4.397704 3.695372 6 7 8 9 10 6 C 0.000000 7 H 1.084174 0.000000 8 H 1.085211 1.752381 0.000000 9 C 2.526759 2.700361 3.446950 0.000000 10 H 3.012683 2.800376 3.903929 1.076631 0.000000 11 C 1.560944 2.171606 2.169487 1.508023 2.201198 12 H 2.169487 2.540605 2.415958 2.137150 2.436235 13 H 2.171605 3.055507 2.540605 2.142401 3.054700 14 C 3.385835 3.682892 4.351153 1.316005 2.072936 15 H 3.559687 4.109579 4.421957 2.090931 3.040934 16 H 4.289490 4.405117 5.305634 2.092465 2.417891 11 12 13 14 15 11 C 0.000000 12 H 1.085211 0.000000 13 H 1.084174 1.752381 0.000000 14 C 2.499764 3.301291 2.672336 0.000000 15 H 2.753610 3.674669 2.514151 1.073608 0.000000 16 H 3.482549 4.188460 3.735334 1.073669 1.824213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8744198 2.8863911 2.0530257 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3435416380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689128848 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594427 -0.000022866 0.000203101 2 1 0.000042595 -0.000036926 0.000024935 3 6 -0.002516088 -0.000533040 0.000024391 4 1 -0.000252201 -0.000129308 -0.000015218 5 1 -0.000319121 -0.000013988 -0.000014387 6 6 0.000215263 0.000551359 0.000573521 7 1 0.000076214 0.000122967 -0.000012100 8 1 0.000046260 0.000062323 0.000151233 9 6 0.000594372 -0.000023019 -0.000203075 10 1 -0.000042626 -0.000036903 -0.000024936 11 6 -0.000215087 0.000551463 -0.000573535 12 1 -0.000046239 0.000062344 -0.000151238 13 1 -0.000076173 0.000123000 0.000012103 14 6 0.002515960 -0.000533910 -0.000024403 15 1 0.000319135 -0.000014103 0.000014390 16 1 0.000252160 -0.000129393 0.000015219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516088 RMS 0.000574693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021416090 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 8.17077 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520251 0.000683 -0.278037 2 1 0 -1.924898 -0.146939 -1.264821 3 6 0 -1.688605 1.155326 0.330384 4 1 0 -2.229335 1.963200 -0.125310 5 1 0 -1.286573 1.342979 1.308154 6 6 0 -0.727432 -1.153033 0.282628 7 1 0 -0.687181 -1.094093 1.364467 8 1 0 -1.205540 -2.091242 0.019929 9 6 0 1.520254 0.000159 0.278035 10 1 0 1.924858 -0.147603 1.264816 11 6 0 0.727037 -1.153285 -0.282625 12 1 0 1.204821 -2.091659 -0.019924 13 1 0 0.686806 -1.094334 -1.364465 14 6 0 1.688997 1.154746 -0.330385 15 1 0 1.287022 1.342538 -1.308152 16 1 0 2.230006 1.962434 0.125307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076697 0.000000 3 C 1.315948 2.072778 0.000000 4 H 2.092270 2.417406 1.073642 0.000000 5 H 2.091020 3.040974 1.073722 1.824361 0.000000 6 C 1.507968 2.200170 2.500931 3.483250 2.755798 7 H 2.142512 3.056501 2.670592 3.734262 2.510331 8 H 2.136347 2.438929 3.296959 4.184226 3.668783 9 C 3.090936 3.777713 3.410854 4.251545 3.277589 10 H 3.777719 4.606483 3.953214 4.862639 3.540763 11 C 2.526256 3.001700 3.397174 4.298530 3.580020 12 H 3.445364 3.889324 4.363203 5.314735 4.446074 13 H 2.692674 2.780015 3.684571 4.403169 4.120391 14 C 3.410847 3.953200 3.441630 4.006118 3.402097 15 H 3.277574 3.540741 3.402088 3.761529 3.669939 16 H 4.251538 4.862627 4.006120 4.466378 3.761540 6 7 8 9 10 6 C 0.000000 7 H 1.084191 0.000000 8 H 1.085281 1.752366 0.000000 9 C 2.526256 2.692674 3.445364 0.000000 10 H 3.001704 2.780022 3.889328 1.076696 0.000000 11 C 1.560447 2.171735 2.169368 1.507968 2.200170 12 H 2.169368 2.547812 2.410691 2.136348 2.438927 13 H 2.171734 3.055309 2.547812 2.142512 3.056500 14 C 3.397169 3.684565 4.363199 1.315948 2.072778 15 H 3.580011 4.120381 4.446067 2.091021 3.040974 16 H 4.298526 4.403164 5.314732 2.092270 2.417406 11 12 13 14 15 11 C 0.000000 12 H 1.085281 0.000000 13 H 1.084191 1.752366 0.000000 14 C 2.500931 3.296961 2.670594 0.000000 15 H 2.755798 3.668787 2.510334 1.073722 0.000000 16 H 3.483250 4.184228 3.734263 1.073642 1.824361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9060259 2.8365514 2.0347946 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9877137998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689507892 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492189 0.000044073 0.000175697 2 1 0.000043697 -0.000016954 0.000027173 3 6 -0.002123960 -0.000513273 0.000057624 4 1 -0.000209164 -0.000113257 -0.000007212 5 1 -0.000278101 -0.000027013 -0.000017120 6 6 0.000165529 0.000470617 0.000443447 7 1 0.000057114 0.000099140 -0.000016245 8 1 0.000040462 0.000057110 0.000118067 9 6 0.000492167 0.000043950 -0.000175677 10 1 -0.000043717 -0.000016931 -0.000027176 11 6 -0.000165379 0.000470698 -0.000443459 12 1 -0.000040442 0.000057128 -0.000118071 13 1 -0.000057081 0.000099164 0.000016247 14 6 0.002123828 -0.000514011 -0.000057632 15 1 0.000278108 -0.000027114 0.000017125 16 1 0.000209128 -0.000113327 0.000007213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123960 RMS 0.000486004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025038263 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 8.48510 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525824 -0.000474 -0.276913 2 1 0 -1.919665 -0.151326 -1.267643 3 6 0 -1.715693 1.150341 0.332308 4 1 0 -2.263268 1.951570 -0.126867 5 1 0 -1.325512 1.341402 1.314326 6 6 0 -0.725248 -1.146871 0.287578 7 1 0 -0.678475 -1.079647 1.368688 8 1 0 -1.202745 -2.088265 0.035085 9 6 0 1.525826 -0.001000 0.276912 10 1 0 1.919623 -0.151988 1.267639 11 6 0 0.724855 -1.147122 -0.287576 12 1 0 1.202028 -2.088680 -0.035081 13 1 0 0.678105 -1.079885 -1.368686 14 6 0 1.716084 1.149751 -0.332309 15 1 0 1.325962 1.340947 -1.314324 16 1 0 2.263935 1.950793 0.126864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072628 0.000000 4 H 2.092083 2.416941 1.073614 0.000000 5 H 2.091124 3.041023 1.073827 1.824481 0.000000 6 C 1.507912 2.199194 2.502032 3.483906 2.757903 7 H 2.142572 3.058197 2.668848 3.733166 2.506609 8 H 2.135555 2.441886 3.292420 4.179857 3.662533 9 C 3.101498 3.778844 3.440364 4.281682 3.317891 10 H 3.778849 4.600846 3.973213 4.885302 3.572574 11 C 2.525959 2.990924 3.408645 4.307736 3.600395 12 H 3.443873 3.875244 4.374852 5.323563 4.469320 13 H 2.685963 2.760588 3.687487 4.402671 4.132271 14 C 3.440357 3.973201 3.495542 4.064525 3.464021 15 H 3.317878 3.572556 3.464014 3.829555 3.733647 16 H 4.281676 4.885291 4.064526 4.534308 3.829563 6 7 8 9 10 6 C 0.000000 7 H 1.084206 0.000000 8 H 1.085348 1.752331 0.000000 9 C 2.525959 2.685963 3.443873 0.000000 10 H 2.990928 2.760593 3.875247 1.076760 0.000000 11 C 1.560000 2.171888 2.169217 1.507912 2.199194 12 H 2.169217 2.554409 2.405796 2.135555 2.441885 13 H 2.171888 3.055082 2.554409 2.142572 3.058197 14 C 3.408641 3.687482 4.374848 1.315894 2.072628 15 H 3.600387 4.132263 4.469314 2.091124 3.041023 16 H 4.307733 4.402666 5.323560 2.092083 2.416941 11 12 13 14 15 11 C 0.000000 12 H 1.085348 0.000000 13 H 1.084206 1.752331 0.000000 14 C 2.502032 3.292422 2.668849 0.000000 15 H 2.757902 3.662536 2.506611 1.073827 0.000000 16 H 3.483906 4.179859 3.733167 1.073614 1.824481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9392505 2.7875014 2.0167417 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6379179936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689825817 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 2.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-12 1.39D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399728 0.000110185 0.000148616 2 1 0.000045087 0.000002517 0.000030254 3 6 -0.001771352 -0.000496613 0.000090781 4 1 -0.000171675 -0.000097006 -0.000000102 5 1 -0.000241367 -0.000039953 -0.000020739 6 6 0.000119540 0.000394810 0.000323071 7 1 0.000040025 0.000076825 -0.000016695 8 1 0.000033158 0.000049609 0.000086851 9 6 0.000399737 0.000110089 -0.000148602 10 1 -0.000045098 0.000002540 -0.000030258 11 6 -0.000119414 0.000394870 -0.000323081 12 1 -0.000033141 0.000049623 -0.000086854 13 1 -0.000039999 0.000076842 0.000016697 14 6 0.001771216 -0.000497233 -0.000090785 15 1 0.000241368 -0.000040041 0.000020746 16 1 0.000171644 -0.000097064 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771352 RMS 0.000407338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029773363 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.79940 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530986 -0.001000 -0.276052 2 1 0 -1.912980 -0.153539 -1.271223 3 6 0 -1.742906 1.144827 0.335193 4 1 0 -2.296718 1.940008 -0.126940 5 1 0 -1.365673 1.337713 1.322013 6 6 0 -0.723372 -1.140755 0.291709 7 1 0 -0.671258 -1.066363 1.372119 8 1 0 -1.200079 -2.084935 0.047983 9 6 0 1.530988 -0.001527 0.276051 10 1 0 1.912935 -0.154197 1.271220 11 6 0 0.722981 -1.141005 -0.291707 12 1 0 1.199363 -2.085349 -0.047979 13 1 0 0.670893 -1.066598 -1.372117 14 6 0 1.743296 1.144228 -0.335194 15 1 0 1.366123 1.337244 -1.322012 16 1 0 2.297382 1.939220 0.126937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315846 2.072499 0.000000 4 H 2.091911 2.416521 1.073586 0.000000 5 H 2.091241 3.041093 1.073929 1.824574 0.000000 6 C 1.507857 2.198299 2.503043 3.484506 2.759869 7 H 2.142568 3.059800 2.667022 3.731966 2.502859 8 H 2.134780 2.445163 3.287631 4.175330 3.655830 9 C 3.111351 3.778634 3.469295 4.310834 3.358309 10 H 3.778639 4.593652 3.991088 4.905275 3.602449 11 C 2.525911 2.980408 3.420326 4.317218 3.620857 12 H 3.442577 3.861981 4.386092 5.332196 4.491507 13 H 2.680509 2.742308 3.692118 4.404187 4.145678 14 C 3.469290 3.991078 3.550074 4.122906 3.528379 15 H 3.358299 3.602434 3.528373 3.899735 3.801786 16 H 4.310830 4.905266 4.122907 4.601110 3.899742 6 7 8 9 10 6 C 0.000000 7 H 1.084222 0.000000 8 H 1.085416 1.752278 0.000000 9 C 2.525911 2.680509 3.442577 0.000000 10 H 2.980411 2.742313 3.861983 1.076825 0.000000 11 C 1.559587 2.172048 2.168999 1.507857 2.198299 12 H 2.168999 2.560123 2.401360 2.134780 2.445162 13 H 2.172048 3.054865 2.560123 2.142569 3.059800 14 C 3.420323 3.692114 4.386089 1.315846 2.072499 15 H 3.620851 4.145671 4.491502 2.091242 3.041093 16 H 4.317215 4.404183 5.332194 2.091911 2.416521 11 12 13 14 15 11 C 0.000000 12 H 1.085416 0.000000 13 H 1.084222 1.752278 0.000000 14 C 2.503043 3.287632 2.667023 0.000000 15 H 2.759869 3.655832 2.502861 1.073929 0.000000 16 H 3.484506 4.175332 3.731966 1.073586 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9739884 2.7393576 1.9989380 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2946989432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 0.000119 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690090003 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-12 1.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316212 0.000175477 0.000124247 2 1 0.000047784 0.000021741 0.000036303 3 6 -0.001456776 -0.000484776 0.000120152 4 1 -0.000139603 -0.000080450 0.000005312 5 1 -0.000209868 -0.000053234 -0.000027661 6 6 0.000079517 0.000324612 0.000217396 7 1 0.000025651 0.000056628 -0.000014063 8 1 0.000024805 0.000040312 0.000058843 9 6 0.000316251 0.000175406 -0.000124238 10 1 -0.000047787 0.000021765 -0.000036310 11 6 -0.000079413 0.000324655 -0.000217404 12 1 -0.000024791 0.000040323 -0.000058845 13 1 -0.000025632 0.000056640 0.000014064 14 6 0.001456635 -0.000485290 -0.000120154 15 1 0.000209861 -0.000053311 0.000027669 16 1 0.000139577 -0.000080497 -0.000005311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456776 RMS 0.000339383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.037020289 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 9.11364 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535511 -0.000704 -0.275541 2 1 0 -1.904281 -0.152928 -1.275809 3 6 0 -1.770127 1.138727 0.339274 4 1 0 -2.329341 1.928720 -0.125179 5 1 0 -1.407245 1.331379 1.331617 6 6 0 -0.721891 -1.134804 0.294825 7 1 0 -0.665879 -1.054694 1.374650 8 1 0 -1.197712 -2.081268 0.058009 9 6 0 1.535512 -0.001232 0.275541 10 1 0 1.904235 -0.153582 1.275806 11 6 0 0.721502 -1.135053 -0.294823 12 1 0 1.196997 -2.081681 -0.058005 13 1 0 0.665518 -1.054926 -1.374648 14 6 0 1.770516 1.138119 -0.339275 15 1 0 1.407695 1.330896 -1.331617 16 1 0 2.330001 1.927920 0.125176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091758 2.416171 1.073557 0.000000 5 H 2.091377 3.041198 1.074032 1.824646 0.000000 6 C 1.507806 2.197503 2.503941 3.485036 2.761650 7 H 2.142495 3.061332 2.665045 3.730596 2.498964 8 H 2.134037 2.448838 3.282551 4.170629 3.648582 9 C 3.120076 3.776490 3.497259 4.338476 3.398672 10 H 3.776493 4.584270 4.006007 4.921575 3.629617 11 C 2.526109 2.970124 3.432255 4.327023 3.641450 12 H 3.441568 3.849813 4.396895 5.340682 4.512439 13 H 2.676555 2.725296 3.698921 4.408231 4.161090 14 C 3.497255 4.005999 3.605078 4.180874 3.595468 15 H 3.398663 3.629605 3.595464 3.972193 3.875139 16 H 4.338473 4.921568 4.180875 4.666063 3.972199 6 7 8 9 10 6 C 0.000000 7 H 1.084241 0.000000 8 H 1.085487 1.752212 0.000000 9 C 2.526109 2.676555 3.441568 0.000000 10 H 2.970127 2.725300 3.849815 1.076893 0.000000 11 C 1.559187 2.172193 2.168685 1.507806 2.197503 12 H 2.168685 2.564666 2.397518 2.134037 2.448837 13 H 2.172193 3.054711 2.564666 2.142495 3.061332 14 C 3.432252 3.698917 4.396893 1.315806 2.072405 15 H 3.641445 4.161085 4.512435 2.091377 3.041198 16 H 4.327020 4.408228 5.340680 2.091758 2.416171 11 12 13 14 15 11 C 0.000000 12 H 1.085487 0.000000 13 H 1.084241 1.752212 0.000000 14 C 2.503941 3.282552 2.665045 0.000000 15 H 2.761650 3.648584 2.498965 1.074032 0.000000 16 H 3.485036 4.170630 3.730597 1.073557 1.824646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0099761 2.6924516 1.9815518 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9607273087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000069 0.000000 Rot= 1.000000 0.000000 0.000145 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690308356 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-10 2.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-12 1.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243754 0.000239548 0.000104420 2 1 0.000052353 0.000040949 0.000048298 3 6 -0.001180355 -0.000479186 0.000143082 4 1 -0.000112989 -0.000063781 0.000008840 5 1 -0.000184431 -0.000067313 -0.000041099 6 6 0.000046848 0.000260934 0.000129316 7 1 0.000014270 0.000039013 -0.000009551 8 1 0.000016205 0.000030092 0.000034925 9 6 0.000243822 0.000239498 -0.000104415 10 1 -0.000052347 0.000040974 -0.000048307 11 6 -0.000046764 0.000260961 -0.000129322 12 1 -0.000016195 0.000030099 -0.000034927 13 1 -0.000014257 0.000039020 0.000009552 14 6 0.001180208 -0.000479606 -0.000143082 15 1 0.000184418 -0.000067382 0.000041109 16 1 0.000112968 -0.000063819 -0.000008839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180355 RMS 0.000283298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049433189 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 9.42781 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539125 0.000603 -0.275448 2 1 0 -1.892981 -0.148838 -1.281585 3 6 0 -1.797121 1.132012 0.344728 4 1 0 -2.360631 1.917964 -0.121314 5 1 0 -1.450280 1.321898 1.343438 6 6 0 -0.720878 -1.129170 0.296754 7 1 0 -0.662647 -1.045132 1.376190 8 1 0 -1.195837 -2.077305 0.064575 9 6 0 1.539127 0.000074 0.275447 10 1 0 1.892934 -0.149488 1.281583 11 6 0 0.720491 -1.129419 -0.296752 12 1 0 1.195123 -2.077716 -0.064572 13 1 0 0.662289 -1.045363 -1.376188 14 6 0 1.797508 1.131395 -0.344729 15 1 0 1.450728 1.321399 -1.343438 16 1 0 2.361288 1.917154 0.121312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315775 2.072356 0.000000 4 H 2.091627 2.415905 1.073527 0.000000 5 H 2.091531 3.041347 1.074140 1.824701 0.000000 6 C 1.507757 2.196823 2.504705 3.485484 2.763206 7 H 2.142355 3.062814 2.662875 3.729023 2.494848 8 H 2.133346 2.452987 3.277155 4.165751 3.640715 9 C 3.127159 3.771722 3.523725 4.363925 3.438659 10 H 3.771725 4.571978 4.017020 4.933082 3.653201 11 C 2.526513 2.960011 3.444406 4.337123 3.662161 12 H 3.440930 3.839021 4.407200 5.349026 4.531890 13 H 2.674304 2.709633 3.708263 4.415208 4.178904 14 C 3.523721 4.017014 3.660152 4.237774 3.665287 15 H 3.438653 3.653192 3.665283 4.046720 3.954131 16 H 4.363922 4.933077 4.237775 4.728149 4.046724 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.085565 1.752142 0.000000 9 C 2.526513 2.674304 3.440930 0.000000 10 H 2.960013 2.709636 3.839022 1.076967 0.000000 11 C 1.558779 2.172305 2.168261 1.507757 2.196823 12 H 2.168261 2.567749 2.394445 2.133346 2.452986 13 H 2.172305 3.054675 2.567749 2.142355 3.062814 14 C 3.444404 3.708260 4.407198 1.315775 2.072356 15 H 3.662157 4.178900 4.531887 2.091532 3.041348 16 H 4.337121 4.415206 5.349024 2.091627 2.415905 11 12 13 14 15 11 C 0.000000 12 H 1.085565 0.000000 13 H 1.084267 1.752142 0.000000 14 C 2.504705 3.277156 2.662875 0.000000 15 H 2.763206 3.640717 2.494849 1.074140 0.000000 16 H 3.485484 4.165751 3.729023 1.073527 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0467688 2.6473203 1.9648341 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6405864048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690489221 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-03 7.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 5.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-12 1.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185823 0.000300690 0.000089890 2 1 0.000058912 0.000060012 0.000069332 3 6 -0.000943209 -0.000479909 0.000158374 4 1 -0.000091680 -0.000047691 0.000011058 5 1 -0.000165534 -0.000082311 -0.000064258 6 6 0.000021955 0.000204653 0.000059932 7 1 0.000005707 0.000024359 -0.000005096 8 1 0.000008529 0.000020405 0.000015727 9 6 0.000185917 0.000300656 -0.000089888 10 1 -0.000058899 0.000060038 -0.000069342 11 6 -0.000021890 0.000204669 -0.000059936 12 1 -0.000008521 0.000020410 -0.000015728 13 1 -0.000005699 0.000024362 0.000005097 14 6 0.000943056 -0.000480248 -0.000158374 15 1 0.000165514 -0.000082374 0.000064269 16 1 0.000091665 -0.000047722 -0.000011058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943209 RMS 0.000240349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070792997 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 9.74188 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541591 0.003058 -0.275784 2 1 0 -1.878679 -0.140797 -1.288558 3 6 0 -1.823554 1.124706 0.351599 4 1 0 -2.390035 1.908003 -0.115244 5 1 0 -1.494576 1.308954 1.357508 6 6 0 -0.720378 -1.124008 0.297392 7 1 0 -0.661739 -1.038098 1.376696 8 1 0 -1.194614 -2.073107 0.067273 9 6 0 1.541593 0.002528 0.275784 10 1 0 1.878634 -0.141442 1.288557 11 6 0 0.719993 -1.124256 -0.297391 12 1 0 1.193902 -2.073518 -0.067270 13 1 0 0.661383 -1.038328 -1.376695 14 6 0 1.823939 1.124079 -0.351600 15 1 0 1.495022 1.308440 -1.357508 16 1 0 2.390689 1.907183 0.115242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077049 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091518 2.415727 1.073499 0.000000 5 H 2.091702 3.041542 1.074256 1.824748 0.000000 6 C 1.507713 2.196270 2.505324 3.485845 2.764513 7 H 2.142157 3.064257 2.660518 3.727252 2.490509 8 H 2.132731 2.457650 3.271454 4.160719 3.632219 9 C 3.132131 3.763770 3.548132 4.386506 3.477815 10 H 3.763772 4.556196 4.023334 4.938868 3.672458 11 C 2.527066 2.950034 3.456682 4.347419 3.682868 12 H 3.440722 3.829844 4.416914 5.357184 4.549618 13 H 2.673870 2.695411 3.720299 4.425299 4.199256 14 C 3.548130 4.023329 3.714659 4.292782 3.737348 15 H 3.477810 3.672451 3.737345 4.122664 4.038441 16 H 4.386504 4.938864 4.292782 4.786277 4.122667 6 7 8 9 10 6 C 0.000000 7 H 1.084305 0.000000 8 H 1.085653 1.752081 0.000000 9 C 2.527066 2.673870 3.440722 0.000000 10 H 2.950035 2.695413 3.829845 1.077049 0.000000 11 C 1.558344 2.172366 2.167722 1.507713 2.196270 12 H 2.167722 2.569151 2.392303 2.132731 2.457650 13 H 2.172366 3.054802 2.569151 2.142157 3.064257 14 C 3.456680 3.720297 4.416913 1.315753 2.072354 15 H 3.682865 4.199253 4.549616 2.091702 3.041542 16 H 4.347417 4.425298 5.357183 2.091518 2.415727 11 12 13 14 15 11 C 0.000000 12 H 1.085653 0.000000 13 H 1.084305 1.752081 0.000000 14 C 2.505324 3.271455 2.660518 0.000000 15 H 2.764513 3.632221 2.490510 1.074256 0.000000 16 H 3.485845 4.160720 3.727252 1.073499 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0838090 2.6045970 1.9490612 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3397590046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000148 0.000000 Rot= 1.000000 0.000000 0.000208 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640943 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-06 5.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.24D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144701 0.000354957 0.000080197 2 1 0.000066980 0.000078012 0.000100579 3 6 -0.000746543 -0.000484442 0.000166387 4 1 -0.000074944 -0.000033415 0.000013086 5 1 -0.000152821 -0.000097456 -0.000098140 6 6 0.000004224 0.000156344 0.000008932 7 1 -0.000000579 0.000012937 -0.000003077 8 1 0.000003150 0.000013234 0.000001639 9 6 0.000144818 0.000354932 -0.000080196 10 1 -0.000066960 0.000078040 -0.000100589 11 6 -0.000004174 0.000156352 -0.000008935 12 1 -0.000003146 0.000013235 -0.000001639 13 1 0.000000584 0.000012938 0.000003077 14 6 0.000746383 -0.000484713 -0.000166386 15 1 0.000152794 -0.000097514 0.000098152 16 1 0.000074934 -0.000033441 -0.000013086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746543 RMS 0.000210957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103852182 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 10.05592 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542793 0.006682 -0.276488 2 1 0 -1.861347 -0.128726 -1.296489 3 6 0 -1.849098 1.116887 0.359740 4 1 0 -2.417144 1.899009 -0.107115 5 1 0 -1.539699 1.292575 1.373487 6 6 0 -0.720382 -1.119421 0.296764 7 1 0 -0.663097 -1.033766 1.376211 8 1 0 -1.194117 -2.068745 0.066071 9 6 0 1.542796 0.006152 0.276488 10 1 0 1.861305 -0.129364 1.296489 11 6 0 0.719998 -1.119669 -0.296763 12 1 0 1.193407 -2.069155 -0.066068 13 1 0 0.662743 -1.033996 -1.376210 14 6 0 1.849481 1.116252 -0.359741 15 1 0 1.540140 1.292045 -1.373488 16 1 0 2.417795 1.898180 0.107113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072389 0.000000 4 H 2.091430 2.415623 1.073474 0.000000 5 H 2.091877 3.041764 1.074373 1.824789 0.000000 6 C 1.507676 2.195845 2.505801 3.486121 2.765563 7 H 2.141918 3.065653 2.658029 3.725334 2.486021 8 H 2.132210 2.462812 3.265500 4.155582 3.623152 9 C 3.134748 3.752418 3.570099 4.405813 3.515688 10 H 3.752419 4.536703 4.024641 4.938576 3.687095 11 C 2.527707 2.940198 3.468924 4.357757 3.703361 12 H 3.440954 3.822398 4.425948 5.365081 4.565459 13 H 2.675217 2.682703 3.734858 4.438336 4.221909 14 C 3.570098 4.024638 3.767909 4.345183 3.810736 15 H 3.515685 3.687090 3.810734 4.199071 4.126897 16 H 4.405811 4.938573 4.345184 4.839683 4.199074 6 7 8 9 10 6 C 0.000000 7 H 1.084355 0.000000 8 H 1.085753 1.752036 0.000000 9 C 2.527707 2.675217 3.440954 0.000000 10 H 2.940199 2.682705 3.822398 1.077132 0.000000 11 C 1.557874 2.172366 2.167079 1.507676 2.195845 12 H 2.167079 2.568815 2.391178 2.132210 2.462811 13 H 2.172366 3.055106 2.568815 2.141918 3.065653 14 C 3.468923 3.734857 4.425947 1.315737 2.072389 15 H 3.703359 4.221907 4.565458 2.091877 3.041764 16 H 4.357757 4.438335 5.365081 2.091430 2.415623 11 12 13 14 15 11 C 0.000000 12 H 1.085753 0.000000 13 H 1.084355 1.752036 0.000000 14 C 2.505801 3.265500 2.658030 0.000000 15 H 2.765562 3.623153 2.486021 1.074373 0.000000 16 H 3.486121 4.155583 3.725334 1.073474 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1206286 2.5647812 1.9344315 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0627406827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 0.000238 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690771123 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-06 4.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119511 0.000397381 0.000074169 2 1 0.000075189 0.000093231 0.000139293 3 6 -0.000590175 -0.000488402 0.000168468 4 1 -0.000061662 -0.000022281 0.000015909 5 1 -0.000144657 -0.000110937 -0.000139574 6 6 -0.000007756 0.000116257 -0.000025437 7 1 -0.000005249 0.000004752 -0.000005104 8 1 0.000000956 0.000010139 -0.000007425 9 6 0.000119645 0.000397360 -0.000074170 10 1 -0.000075161 0.000093261 -0.000139303 11 6 0.000007793 0.000116258 0.000025435 12 1 -0.000000953 0.000010140 0.000007425 13 1 0.000005251 0.000004751 0.000005103 14 6 0.000590011 -0.000488617 -0.000168467 15 1 0.000144624 -0.000110991 0.000139585 16 1 0.000061655 -0.000022302 -0.000015909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590175 RMS 0.000193478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.147059648 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 10.36999 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542791 0.011370 -0.277428 2 1 0 -1.841338 -0.112983 -1.304943 3 6 0 -1.873575 1.108658 0.368844 4 1 0 -2.441882 1.890990 -0.097292 5 1 0 -1.585163 1.273129 1.390747 6 6 0 -0.720819 -1.115417 0.295034 7 1 0 -0.666414 -1.031975 1.374864 8 1 0 -1.194298 -2.064269 0.061382 9 6 0 1.542796 0.010841 0.277428 10 1 0 1.841301 -0.113615 1.304943 11 6 0 0.720436 -1.115665 -0.295032 12 1 0 1.193590 -2.064680 -0.061379 13 1 0 0.666060 -1.032206 -1.374862 14 6 0 1.873955 1.108014 -0.368846 15 1 0 1.585598 1.272583 -1.390748 16 1 0 2.442531 1.890152 0.097290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.315723 2.072441 0.000000 4 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092042 3.041986 1.074485 1.824824 0.000000 6 C 1.507647 2.195533 2.506153 3.486325 2.766375 7 H 2.141652 3.066979 2.655489 3.723340 2.481502 8 H 2.131788 2.468405 3.259358 4.150388 3.613615 9 C 3.135078 3.737859 3.589589 4.421881 3.552038 10 H 3.737860 4.513684 4.021260 4.932582 3.697441 11 C 2.528382 2.930526 3.480982 4.367990 3.723436 12 H 3.441575 3.816590 4.434260 5.372641 4.579421 13 H 2.678141 2.671499 3.751474 4.453826 4.246312 14 C 3.589587 4.021258 3.819446 4.394683 3.884446 15 H 3.552036 3.697438 3.884445 4.275049 4.217871 16 H 4.421880 4.932580 4.394683 4.888287 4.275051 6 7 8 9 10 6 C 0.000000 7 H 1.084415 0.000000 8 H 1.085862 1.752007 0.000000 9 C 2.528382 2.678141 3.441575 0.000000 10 H 2.930526 2.671500 3.816590 1.077210 0.000000 11 C 1.557368 2.172306 2.166354 1.507647 2.195533 12 H 2.166354 2.566883 2.391041 2.131788 2.468405 13 H 2.172306 3.055566 2.566883 2.141652 3.066979 14 C 3.480982 3.751473 4.434259 1.315723 2.072441 15 H 3.723435 4.246311 4.579420 2.092042 3.041986 16 H 4.367989 4.453826 5.372640 2.091360 2.415571 11 12 13 14 15 11 C 0.000000 12 H 1.085862 0.000000 13 H 1.084415 1.752007 0.000000 14 C 2.506153 3.259359 2.655489 0.000000 15 H 2.766375 3.613615 2.481503 1.074485 0.000000 16 H 3.486325 4.150389 3.723340 1.073453 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1570796 2.5280115 1.9209748 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8111881070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000223 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885879 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-12 1.23D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106589 0.000425148 0.000070849 2 1 0.000081659 0.000104047 0.000179520 3 6 -0.000470973 -0.000488337 0.000165980 4 1 -0.000050928 -0.000014868 0.000019648 5 1 -0.000138567 -0.000120800 -0.000182159 6 6 -0.000015581 0.000084430 -0.000046303 7 1 -0.000008758 -0.000000573 -0.000010753 8 1 0.000001649 0.000011071 -0.000012250 9 6 0.000106734 0.000425127 -0.000070851 10 1 -0.000081627 0.000104078 -0.000179529 11 6 0.000015608 0.000084427 0.000046302 12 1 -0.000001645 0.000011072 0.000012250 13 1 0.000008758 -0.000000576 0.000010752 14 6 0.000470807 -0.000488509 -0.000165979 15 1 0.000138530 -0.000120851 0.000182169 16 1 0.000050923 -0.000014886 -0.000019648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488509 RMS 0.000184263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194238152 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 10.68414 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541775 0.016939 -0.278444 2 1 0 -1.819214 -0.094198 -1.313430 3 6 0 -1.897007 1.100106 0.378559 4 1 0 -2.464505 1.883801 -0.086234 5 1 0 -1.630620 1.251160 1.408582 6 6 0 -0.721583 -1.111915 0.292451 7 1 0 -0.671236 -1.032304 1.372832 8 1 0 -1.195023 -2.059698 0.053905 9 6 0 1.541781 0.016410 0.278444 10 1 0 1.819183 -0.094821 1.313430 11 6 0 0.721201 -1.112163 -0.292449 12 1 0 1.194316 -2.060108 -0.053902 13 1 0 0.670882 -1.032536 -1.372831 14 6 0 1.897384 1.099454 -0.378560 15 1 0 1.631048 1.250599 -1.408584 16 1 0 2.465151 1.882955 0.086232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077275 0.000000 3 C 1.315710 2.072496 0.000000 4 H 2.091303 2.415551 1.073436 0.000000 5 H 2.092188 3.042188 1.074583 1.824849 0.000000 6 C 1.507629 2.195312 2.506406 3.486472 2.766987 7 H 2.141369 3.068208 2.652973 3.721338 2.477075 8 H 2.131458 2.474350 3.253081 4.145166 3.603702 9 C 3.133439 3.720562 3.606894 4.435140 3.586913 10 H 3.720563 4.487575 4.013963 4.921787 3.704302 11 C 2.529057 2.921021 3.492763 4.378018 3.742975 12 H 3.442490 3.812162 4.441875 5.379817 4.591690 13 H 2.682337 2.661688 3.769559 4.471130 4.271819 14 C 3.606893 4.013961 3.869190 4.441478 3.957739 15 H 3.586912 3.704300 3.957739 4.350070 4.309861 16 H 4.435139 4.921785 4.441478 4.932672 4.350071 6 7 8 9 10 6 C 0.000000 7 H 1.084480 0.000000 8 H 1.085975 1.751987 0.000000 9 C 2.529057 2.682337 3.442490 0.000000 10 H 2.921022 2.661689 3.812162 1.077275 0.000000 11 C 1.556834 2.172192 2.165571 1.507629 2.195312 12 H 2.165571 2.563637 2.391770 2.131458 2.474350 13 H 2.172192 3.056132 2.563637 2.141369 3.068208 14 C 3.492763 3.769559 4.441874 1.315710 2.072496 15 H 3.742974 4.271818 4.591689 2.092188 3.042188 16 H 4.378018 4.471129 5.379817 2.091303 2.415551 11 12 13 14 15 11 C 0.000000 12 H 1.085975 0.000000 13 H 1.084480 1.751987 0.000000 14 C 2.506406 3.253082 2.652973 0.000000 15 H 2.766987 3.603703 2.477075 1.074583 0.000000 16 H 3.486472 4.145166 3.721338 1.073436 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1933948 2.4940373 1.9085515 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5835565502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690989562 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 3.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-04 5.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-06 3.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-12 1.30D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101668 0.000439486 0.000069824 2 1 0.000085023 0.000109953 0.000215748 3 6 -0.000382599 -0.000483748 0.000159856 4 1 -0.000042319 -0.000010680 0.000023645 5 1 -0.000132431 -0.000126162 -0.000220178 6 6 -0.000020504 0.000060467 -0.000057444 7 1 -0.000011283 -0.000003700 -0.000018018 8 1 0.000003999 0.000014484 -0.000014093 9 6 0.000101819 0.000439462 -0.000069825 10 1 -0.000084988 0.000109985 -0.000215756 11 6 0.000020524 0.000060462 0.000057444 12 1 -0.000003994 0.000014485 0.000014093 13 1 0.000011282 -0.000003703 0.000018018 14 6 0.000382433 -0.000483888 -0.000159855 15 1 0.000132390 -0.000126210 0.000220186 16 1 0.000042316 -0.000010695 -0.000023645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483888 RMS 0.000179450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238776799 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 10.99838 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539980 0.023195 -0.279390 2 1 0 -1.795545 -0.073031 -1.321529 3 6 0 -1.919558 1.091284 0.388573 4 1 0 -2.485449 1.877220 -0.074358 5 1 0 -1.675907 1.227201 1.426390 6 6 0 -0.722567 -1.108788 0.289269 7 1 0 -0.677104 -1.034248 1.370294 8 1 0 -1.196133 -2.055020 0.044384 9 6 0 1.539988 0.022667 0.279390 10 1 0 1.795520 -0.073646 1.321529 11 6 0 0.722186 -1.109036 -0.289268 12 1 0 1.195428 -2.055430 -0.044382 13 1 0 0.676749 -1.034482 -1.370292 14 6 0 1.919932 1.090625 -0.388574 15 1 0 1.676327 1.226624 -1.426391 16 1 0 2.486093 1.876367 0.074355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.315700 2.072548 0.000000 4 H 2.091257 2.415550 1.073421 0.000000 5 H 2.092317 3.042363 1.074665 1.824864 0.000000 6 C 1.507621 2.195164 2.506584 3.486577 2.767444 7 H 2.141073 3.069325 2.650539 3.719378 2.472833 8 H 2.131205 2.480583 3.246696 4.139920 3.593480 9 C 3.130246 3.701064 3.622475 4.446195 3.620565 10 H 3.701065 4.458868 4.003658 4.907247 3.708639 11 C 2.529712 2.911673 3.504239 4.387805 3.761959 12 H 3.443598 3.808796 4.448865 5.386603 4.602543 13 H 2.687497 2.653112 3.788575 4.489650 4.297864 14 C 3.622474 4.003657 3.917351 4.486073 4.030236 15 H 3.620564 3.708637 4.030236 4.423986 4.401799 16 H 4.446194 4.907246 4.486073 4.973766 4.423986 6 7 8 9 10 6 C 0.000000 7 H 1.084545 0.000000 8 H 1.086089 1.751971 0.000000 9 C 2.529711 2.687497 3.443598 0.000000 10 H 2.911673 2.653113 3.808797 1.077324 0.000000 11 C 1.556283 2.172038 2.164754 1.507621 2.195164 12 H 2.164754 2.559394 2.393208 2.131205 2.480583 13 H 2.172038 3.056752 2.559394 2.141073 3.069325 14 C 3.504238 3.788575 4.448865 1.315700 2.072548 15 H 3.761958 4.297863 4.602542 2.092317 3.042363 16 H 4.387805 4.489649 5.386603 2.091257 2.415550 11 12 13 14 15 11 C 0.000000 12 H 1.086089 0.000000 13 H 1.084545 1.751971 0.000000 14 C 2.506584 3.246696 2.650539 0.000000 15 H 2.767444 3.593480 2.472834 1.074665 0.000000 16 H 3.486577 4.139921 3.719378 1.073421 1.824864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2300492 2.4623885 1.8969317 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3763119300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084968 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-04 5.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.37D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101545 0.000444110 0.000070867 2 1 0.000084976 0.000111571 0.000245455 3 6 -0.000317082 -0.000476120 0.000150766 4 1 -0.000035612 -0.000008678 0.000027171 5 1 -0.000125173 -0.000127380 -0.000251148 6 6 -0.000023370 0.000043276 -0.000062260 7 1 -0.000012910 -0.000005321 -0.000024959 8 1 0.000006772 0.000018630 -0.000014157 9 6 0.000101698 0.000444083 -0.000070868 10 1 -0.000084939 0.000111602 -0.000245460 11 6 0.000023384 0.000043269 0.000062259 12 1 -0.000006765 0.000018633 0.000014156 13 1 0.000012909 -0.000005326 0.000024958 14 6 0.000316918 -0.000476234 -0.000150765 15 1 0.000125131 -0.000127425 0.000251154 16 1 0.000035609 -0.000008689 -0.000027171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476234 RMS 0.000176448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277389367 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.31268 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537623 0.029978 -0.280152 2 1 0 -1.770804 -0.050036 -1.328926 3 6 0 -1.941435 1.082218 0.398657 4 1 0 -2.505165 1.871029 -0.061982 5 1 0 -1.720983 1.201678 1.443731 6 6 0 -0.723684 -1.105911 0.285699 7 1 0 -0.683644 -1.037356 1.367396 8 1 0 -1.197491 -2.050213 0.033449 9 6 0 1.537633 0.029451 0.280152 10 1 0 1.770787 -0.050642 1.328926 11 6 0 0.723305 -1.106160 -0.285697 12 1 0 1.196788 -2.050624 -0.033447 13 1 0 0.683288 -1.037592 -1.367395 14 6 0 1.941806 1.081552 -0.398659 15 1 0 1.721395 1.201085 -1.443733 16 1 0 2.505807 1.870169 0.061980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077359 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.091220 2.415558 1.073407 0.000000 5 H 2.092433 3.042515 1.074732 1.824869 0.000000 6 C 1.507623 2.195073 2.506709 3.486650 2.767780 7 H 2.140770 3.070321 2.648224 3.717494 2.468840 8 H 2.131017 2.487059 3.240210 4.134641 3.582978 9 C 3.125883 3.679838 3.636796 4.455635 3.653302 10 H 3.679838 4.427984 3.991161 4.889909 3.711326 11 C 2.530343 2.902465 3.515421 4.397354 3.780420 12 H 3.444818 3.806208 4.455318 5.393017 4.612256 13 H 2.693371 2.645621 3.808111 4.508926 4.324035 14 C 3.636795 3.991160 3.964250 4.529038 4.101811 15 H 3.653301 3.711325 4.101811 4.496873 4.493040 16 H 4.455635 4.889908 4.529038 5.012506 4.496874 6 7 8 9 10 6 C 0.000000 7 H 1.084607 0.000000 8 H 1.086199 1.751951 0.000000 9 C 2.530343 2.693371 3.444818 0.000000 10 H 2.902465 2.645622 3.806208 1.077359 0.000000 11 C 1.555722 2.171856 2.163920 1.507623 2.195073 12 H 2.163920 2.554427 2.395213 2.131017 2.487059 13 H 2.171856 3.057382 2.554427 2.140770 3.070321 14 C 3.515420 3.808111 4.455318 1.315696 2.072597 15 H 3.780420 4.324034 4.612256 2.092433 3.042515 16 H 4.397354 4.508926 5.393017 2.091220 2.415558 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.084607 1.751951 0.000000 14 C 2.506709 3.240210 2.648224 0.000000 15 H 2.767780 3.582978 2.468840 1.074732 0.000000 16 H 3.486650 4.134641 3.717494 1.073407 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2675776 2.4325680 1.8858798 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1854765577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000287 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173741 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 3.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-06 3.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-10 2.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.45D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104337 0.000442648 0.000073625 2 1 0.000081960 0.000109942 0.000268726 3 6 -0.000266787 -0.000466959 0.000139254 4 1 -0.000030491 -0.000007914 0.000029855 5 1 -0.000116547 -0.000125375 -0.000275305 6 6 -0.000024763 0.000031279 -0.000063179 7 1 -0.000013763 -0.000005981 -0.000030601 8 1 0.000009266 0.000022439 -0.000013261 9 6 0.000104490 0.000442617 -0.000073626 10 1 -0.000081923 0.000109971 -0.000268730 11 6 0.000024773 0.000031271 0.000063179 12 1 -0.000009258 0.000022442 0.000013261 13 1 0.000013761 -0.000005985 0.000030601 14 6 0.000266626 -0.000467054 -0.000139253 15 1 0.000116506 -0.000125416 0.000275310 16 1 0.000030489 -0.000007924 -0.000029855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467054 RMS 0.000173970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 23 Maximum DWI gradient std dev = 0.310160494 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.62701 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534876 0.037170 -0.280653 2 1 0 -1.745346 -0.025624 -1.335408 3 6 0 -1.962825 1.072917 0.408658 4 1 0 -2.524031 1.865048 -0.049325 5 1 0 -1.765858 1.174893 1.460311 6 6 0 -0.724874 -1.103183 0.281894 7 1 0 -0.690581 -1.041278 1.364248 8 1 0 -1.198994 -2.045255 0.021569 9 6 0 1.534889 0.036643 0.280653 10 1 0 1.745338 -0.026221 1.335408 11 6 0 0.724495 -1.103432 -0.281893 12 1 0 1.198292 -2.045667 -0.021567 13 1 0 0.690224 -1.041517 -1.364247 14 6 0 1.963193 1.072243 -0.408660 15 1 0 1.766261 1.174286 -1.460312 16 1 0 2.524670 1.864182 0.049323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 H 2.091191 2.415574 1.073393 0.000000 5 H 2.092540 3.042648 1.074788 1.824867 0.000000 6 C 1.507636 2.195032 2.506792 3.486699 2.768022 7 H 2.140463 3.071193 2.646050 3.715705 2.465130 8 H 2.130880 2.493752 3.233617 4.129313 3.572208 9 C 3.120661 3.657250 3.650240 4.463942 3.685396 10 H 3.657250 4.395240 3.977114 4.870512 3.713054 11 C 2.530955 2.893386 3.526336 4.406686 3.798408 12 H 3.446091 3.804177 4.461313 5.399088 4.621056 13 H 2.699780 2.639105 3.827884 4.528639 4.350051 14 C 3.650240 3.977114 4.010189 4.570868 4.172458 15 H 3.685395 3.713054 4.172458 4.568877 4.583220 16 H 4.463942 4.870512 4.570868 5.049665 4.568878 6 7 8 9 10 6 C 0.000000 7 H 1.084665 0.000000 8 H 1.086306 1.751925 0.000000 9 C 2.530955 2.699780 3.446091 0.000000 10 H 2.893386 2.639105 3.804177 1.077381 0.000000 11 C 1.555161 2.171655 2.163083 1.507636 2.195032 12 H 2.163083 2.548945 2.397674 2.130880 2.493752 13 H 2.171655 3.057991 2.548945 2.140463 3.071193 14 C 3.526336 3.827883 4.461313 1.315699 2.072645 15 H 3.798407 4.350051 4.621056 2.092540 3.042648 16 H 4.406686 4.528639 5.399088 2.091191 2.415574 11 12 13 14 15 11 C 0.000000 12 H 1.086306 0.000000 13 H 1.084665 1.751925 0.000000 14 C 2.506792 3.233617 2.646050 0.000000 15 H 2.768022 3.572208 2.465130 1.074788 0.000000 16 H 3.486699 4.129313 3.715705 1.073393 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3064612 2.4041593 1.8752002 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0075747214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000299 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256727 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 3.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-10 2.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109087 0.000437417 0.000077604 2 1 0.000076629 0.000105970 0.000286767 3 6 -0.000225484 -0.000456906 0.000125694 4 1 -0.000026542 -0.000007768 0.000031647 5 1 -0.000106643 -0.000121008 -0.000294016 6 6 -0.000025096 0.000022883 -0.000061653 7 1 -0.000013996 -0.000006031 -0.000034784 8 1 0.000011257 0.000025515 -0.000011845 9 6 0.000109237 0.000437382 -0.000077605 10 1 -0.000076593 0.000105997 -0.000286769 11 6 0.000025103 0.000022875 0.000061653 12 1 -0.000011248 0.000025518 0.000011845 13 1 0.000013994 -0.000006036 0.000034784 14 6 0.000225327 -0.000456987 -0.000125693 15 1 0.000106602 -0.000121045 0.000294020 16 1 0.000026540 -0.000007777 -0.000031647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456987 RMS 0.000171458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338903513 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 11.94135 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531868 0.044685 -0.280838 2 1 0 -1.719431 -0.000086 -1.340834 3 6 0 -1.983869 1.063383 0.418475 4 1 0 -2.542329 1.859146 -0.036529 5 1 0 -1.810551 1.147060 1.475937 6 6 0 -0.726092 -1.100526 0.277963 7 1 0 -0.697727 -1.045764 1.360927 8 1 0 -1.200570 -2.040126 0.009073 9 6 0 1.531883 0.044160 0.280838 10 1 0 1.719431 -0.000675 1.340834 11 6 0 0.725714 -1.100775 -0.277962 12 1 0 1.199869 -2.040538 -0.009071 13 1 0 0.697368 -1.046005 -1.360925 14 6 0 1.984234 1.062702 -0.418476 15 1 0 1.810944 1.146436 -1.475939 16 1 0 2.542967 1.858274 0.036527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072695 0.000000 4 H 2.091169 2.415599 1.073380 0.000000 5 H 2.092643 3.042770 1.074834 1.824862 0.000000 6 C 1.507661 2.195039 2.506841 3.486729 2.768182 7 H 2.140154 3.071943 2.644027 3.714020 2.461723 8 H 2.130785 2.500646 3.226909 4.123921 3.561168 9 C 3.114811 3.633569 3.663096 4.471476 3.717057 10 H 3.633569 4.360862 3.961994 4.849604 3.714340 11 C 2.531553 2.884432 3.537011 4.415827 3.815961 12 H 3.447376 3.802546 4.466914 5.404844 4.629110 13 H 2.706600 2.633490 3.847703 4.548578 4.375726 14 C 3.663096 3.961994 4.055407 4.611939 4.242206 15 H 3.717057 3.714339 4.242205 4.640134 4.672130 16 H 4.471476 4.849604 4.611939 5.085821 4.640134 6 7 8 9 10 6 C 0.000000 7 H 1.084718 0.000000 8 H 1.086407 1.751889 0.000000 9 C 2.531553 2.706600 3.447376 0.000000 10 H 2.884432 2.633490 3.802546 1.077393 0.000000 11 C 1.554604 2.171443 2.162253 1.507661 2.195039 12 H 2.162253 2.543097 2.400508 2.130785 2.500646 13 H 2.171443 3.058557 2.543097 2.140154 3.071943 14 C 3.537011 3.847703 4.466914 1.315709 2.072695 15 H 3.815961 4.375726 4.629110 2.092643 3.042770 16 H 4.415827 4.548578 5.404844 2.091169 2.415599 11 12 13 14 15 11 C 0.000000 12 H 1.086407 0.000000 13 H 1.084718 1.751889 0.000000 14 C 2.506841 3.226909 2.644027 0.000000 15 H 2.768182 3.561169 2.461723 1.074834 0.000000 16 H 3.486729 4.123921 3.714020 1.073380 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3470942 2.3768501 1.8647459 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8398968306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691334181 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 3.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-06 4.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-10 2.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115376 0.000429469 0.000082275 2 1 0.000069520 0.000100242 0.000300846 3 6 -0.000188494 -0.000445822 0.000110241 4 1 -0.000023350 -0.000007887 0.000032626 5 1 -0.000095571 -0.000114853 -0.000308688 6 6 -0.000024636 0.000016773 -0.000058412 7 1 -0.000013745 -0.000005674 -0.000037695 8 1 0.000012761 0.000027817 -0.000010096 9 6 0.000115524 0.000429431 -0.000082276 10 1 -0.000069486 0.000100266 -0.000300848 11 6 0.000024642 0.000016764 0.000058411 12 1 -0.000012752 0.000027821 0.000010096 13 1 0.000013743 -0.000005679 0.000037695 14 6 0.000188340 -0.000445888 -0.000110240 15 1 0.000095533 -0.000114886 0.000308690 16 1 0.000023347 -0.000007895 -0.000032626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445888 RMS 0.000168649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000451 at pt 46 Maximum DWI gradient std dev = 0.366158270 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 12.25569 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528694 0.052464 -0.280672 2 1 0 -1.693254 0.026365 -1.345108 3 6 0 -2.004675 1.053617 0.428041 4 1 0 -2.560271 1.853224 -0.023688 5 1 0 -1.855069 1.118326 1.490483 6 6 0 -0.727311 -1.097883 0.273980 7 1 0 -0.704948 -1.050630 1.357487 8 1 0 -1.202170 -2.034811 -0.003803 9 6 0 1.528712 0.051940 0.280672 10 1 0 1.693264 0.025786 1.345108 11 6 0 0.726934 -1.098133 -0.273979 12 1 0 1.201472 -2.035224 0.003805 13 1 0 0.704588 -1.050874 -1.357486 14 6 0 2.005036 1.052928 -0.428042 15 1 0 1.855452 1.117688 -1.490484 16 1 0 2.560907 1.852345 0.023686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072748 0.000000 4 H 2.091155 2.415633 1.073367 0.000000 5 H 2.092743 3.042883 1.074873 1.824855 0.000000 6 C 1.507698 2.195091 2.506859 3.486744 2.768266 7 H 2.139846 3.072570 2.642161 3.712443 2.458625 8 H 2.130726 2.507731 3.220076 4.118453 3.549851 9 C 3.108511 3.609000 3.675581 4.478509 3.748439 10 H 3.609000 4.325016 3.946162 4.827597 3.715567 11 C 2.532148 2.875609 3.547470 4.424802 3.833113 12 H 3.448648 3.801204 4.472168 5.410313 4.636543 13 H 2.713748 2.628735 3.867440 4.568600 4.400931 14 C 3.675581 3.946162 4.100081 4.652527 4.311082 15 H 3.748439 3.715567 4.311082 4.710745 4.759636 16 H 4.478509 4.827597 4.652527 5.121398 4.710745 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.086503 1.751842 0.000000 9 C 2.532148 2.713748 3.448648 0.000000 10 H 2.875609 2.628735 3.801204 1.077397 0.000000 11 C 1.554055 2.171227 2.161436 1.507698 2.195091 12 H 2.161436 2.536990 2.403654 2.130726 2.507731 13 H 2.171227 3.059063 2.536990 2.139846 3.072570 14 C 3.547470 3.867440 4.472168 1.315727 2.072748 15 H 3.833113 4.400931 4.636543 2.092743 3.042883 16 H 4.424802 4.568600 5.410313 2.091155 2.415633 11 12 13 14 15 11 C 0.000000 12 H 1.086503 0.000000 13 H 1.084767 1.751842 0.000000 14 C 2.506859 3.220076 2.642161 0.000000 15 H 2.768266 3.549851 2.458625 1.074873 0.000000 16 H 3.486744 4.118453 3.712443 1.073367 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3897958 2.3504120 1.8544092 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6803776298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405896 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-08 3.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-10 2.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123079 0.000419033 0.000087155 2 1 0.000060975 0.000093066 0.000311863 3 6 -0.000152403 -0.000433129 0.000092852 4 1 -0.000020568 -0.000008075 0.000032867 5 1 -0.000083367 -0.000107210 -0.000320332 6 6 -0.000023534 0.000011983 -0.000053739 7 1 -0.000013097 -0.000005014 -0.000039564 8 1 0.000013859 0.000029404 -0.000008070 9 6 0.000123223 0.000418992 -0.000087156 10 1 -0.000060944 0.000093086 -0.000311864 11 6 0.000023538 0.000011975 0.000053739 12 1 -0.000013849 0.000029409 0.000008070 13 1 0.000013095 -0.000005018 0.000039564 14 6 0.000152253 -0.000433182 -0.000092852 15 1 0.000083330 -0.000107239 0.000320334 16 1 0.000020565 -0.000008082 -0.000032867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433182 RMS 0.000165393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394643432 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 12.57004 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525434 0.060459 -0.280131 2 1 0 -1.666979 0.053563 -1.348162 3 6 0 -2.025323 1.043617 0.437309 4 1 0 -2.578023 1.847204 -0.010868 5 1 0 -1.899412 1.088811 1.503858 6 6 0 -0.728510 -1.095209 0.270003 7 1 0 -0.712146 -1.055736 1.353973 8 1 0 -1.203759 -2.029299 -0.016879 9 6 0 1.525455 0.059936 0.280131 10 1 0 1.666998 0.052992 1.348162 11 6 0 0.728135 -1.095459 -0.270002 12 1 0 1.203063 -2.029712 0.016881 13 1 0 0.711784 -1.055982 -1.353971 14 6 0 2.025681 1.042922 -0.437310 15 1 0 1.899786 1.088157 -1.503859 16 1 0 2.578657 1.846320 0.010866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315754 2.072806 0.000000 4 H 2.091149 2.415679 1.073356 0.000000 5 H 2.092841 3.042989 1.074906 1.824848 0.000000 6 C 1.507748 2.195190 2.506849 3.486744 2.768276 7 H 2.139538 3.073074 2.640453 3.710977 2.455840 8 H 2.130696 2.514995 3.213109 4.112897 3.538246 9 C 3.101906 3.583715 3.687867 4.485258 3.779657 10 H 3.583716 4.287840 3.929914 4.804827 3.717047 11 C 2.532750 2.866924 3.557733 4.433633 3.849885 12 H 3.449888 3.800068 4.477118 5.415521 4.643451 13 H 2.721161 2.624812 3.886998 4.588599 4.425570 14 C 3.687867 3.929914 4.144345 4.692848 4.379109 15 H 3.779657 3.717047 4.379109 4.780790 4.845644 16 H 4.485258 4.804827 4.692848 5.156726 4.780790 6 7 8 9 10 6 C 0.000000 7 H 1.084812 0.000000 8 H 1.086594 1.751783 0.000000 9 C 2.532750 2.721161 3.449888 0.000000 10 H 2.866924 2.624812 3.800068 1.077392 0.000000 11 C 1.553518 2.171008 2.160634 1.507748 2.195190 12 H 2.160634 2.530705 2.407059 2.130696 2.514995 13 H 2.171008 3.059499 2.530705 2.139538 3.073074 14 C 3.557733 3.886998 4.477118 1.315754 2.072806 15 H 3.849885 4.425570 4.643451 2.092841 3.042989 16 H 4.433633 4.588599 5.415521 2.091149 2.415679 11 12 13 14 15 11 C 0.000000 12 H 1.086594 0.000000 13 H 1.084812 1.751783 0.000000 14 C 2.506849 3.213109 2.640453 0.000000 15 H 2.768276 3.538246 2.455840 1.074906 0.000000 16 H 3.486744 4.112897 3.710977 1.073356 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4348403 2.3246696 1.8441070 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5273462806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000324 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691471279 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 3.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132207 0.000405914 0.000091824 2 1 0.000051176 0.000084575 0.000320249 3 6 -0.000114706 -0.000418088 0.000073361 4 1 -0.000017936 -0.000008206 0.000032390 5 1 -0.000069992 -0.000098198 -0.000329478 6 6 -0.000021858 0.000007846 -0.000047684 7 1 -0.000012099 -0.000004101 -0.000040539 8 1 0.000014612 0.000030309 -0.000005770 9 6 0.000132346 0.000405870 -0.000091825 10 1 -0.000051147 0.000084592 -0.000320250 11 6 0.000021861 0.000007839 0.000047684 12 1 -0.000014602 0.000030314 0.000005770 13 1 0.000012097 -0.000004105 0.000040538 14 6 0.000114563 -0.000418128 -0.000073360 15 1 0.000069959 -0.000098222 0.000329479 16 1 0.000017933 -0.000008212 -0.000032390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418128 RMS 0.000161589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427493826 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 12.88439 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522164 0.068628 -0.279194 2 1 0 -1.640763 0.081354 -1.349951 3 6 0 -2.045887 1.033385 0.446240 4 1 0 -2.595735 1.841018 0.001871 5 1 0 -1.943572 1.058621 1.515997 6 6 0 -0.729673 -1.092462 0.266082 7 1 0 -0.719231 -1.060952 1.350425 8 1 0 -1.205309 -2.023581 -0.029995 9 6 0 1.522187 0.068106 0.279194 10 1 0 1.640791 0.080793 1.349951 11 6 0 0.729298 -1.092713 -0.266081 12 1 0 1.204614 -2.023995 0.029997 13 1 0 0.718867 -1.061201 -1.350424 14 6 0 2.046241 1.032682 -0.446241 15 1 0 1.943935 1.057952 -1.515998 16 1 0 2.596366 1.840127 -0.001873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072870 0.000000 4 H 2.091152 2.415742 1.073344 0.000000 5 H 2.092936 3.043091 1.074935 1.824839 0.000000 6 C 1.507813 2.195335 2.506811 3.486732 2.768212 7 H 2.139232 3.073454 2.638904 3.709622 2.453368 8 H 2.130689 2.522431 3.205996 4.107240 3.526342 9 C 3.095137 3.557885 3.700110 4.491927 3.810812 10 H 3.557885 4.249479 3.913530 4.781617 3.719056 11 C 2.533371 2.858392 3.567821 4.442344 3.866300 12 H 3.451085 3.799069 4.481806 5.420495 4.649923 13 H 2.728784 2.621695 3.906296 4.608488 4.449561 14 C 3.700110 3.913530 4.188321 4.733091 4.446308 15 H 3.810812 3.719056 4.446308 4.850332 4.930082 16 H 4.491927 4.781617 4.733091 5.192103 4.850332 6 7 8 9 10 6 C 0.000000 7 H 1.084852 0.000000 8 H 1.086680 1.751709 0.000000 9 C 2.533371 2.728784 3.451085 0.000000 10 H 2.858392 2.621695 3.799069 1.077380 0.000000 11 C 1.552996 2.170792 2.159851 1.507813 2.195335 12 H 2.159851 2.524314 2.410670 2.130689 2.522431 13 H 2.170792 3.059855 2.524314 2.139232 3.073454 14 C 3.567821 3.906296 4.481806 1.315787 2.072870 15 H 3.866300 4.449561 4.649923 2.092936 3.043091 16 H 4.442344 4.608488 5.420495 2.091152 2.415742 11 12 13 14 15 11 C 0.000000 12 H 1.086680 0.000000 13 H 1.084852 1.751709 0.000000 14 C 2.506811 3.205996 2.638904 0.000000 15 H 2.768212 3.526342 2.453368 1.074935 0.000000 16 H 3.486732 4.107240 3.709622 1.073344 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4824896 2.2994699 1.8337671 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3792731866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529415 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-04 6.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142778 0.000389757 0.000095922 2 1 0.000040218 0.000074827 0.000325999 3 6 -0.000073518 -0.000399941 0.000051562 4 1 -0.000015263 -0.000008173 0.000031152 5 1 -0.000055388 -0.000087846 -0.000336198 6 6 -0.000019638 0.000003895 -0.000040216 7 1 -0.000010769 -0.000002974 -0.000040653 8 1 0.000015040 0.000030499 -0.000003202 9 6 0.000142913 0.000389708 -0.000095923 10 1 -0.000040193 0.000074841 -0.000325999 11 6 0.000019639 0.000003888 0.000040216 12 1 -0.000015029 0.000030504 0.000003202 13 1 0.000010768 -0.000002977 0.000040653 14 6 0.000073381 -0.000399966 -0.000051562 15 1 0.000055358 -0.000087865 0.000336199 16 1 0.000015260 -0.000008178 -0.000031152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399966 RMS 0.000157196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468782209 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.19873 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518964 0.076926 -0.277848 2 1 0 -1.614782 0.109580 -1.350442 3 6 0 -2.066440 1.022918 0.454799 4 1 0 -2.613565 1.834587 0.014467 5 1 0 -1.987533 1.027867 1.526846 6 6 0 -0.730783 -1.089599 0.262271 7 1 0 -0.726108 -1.066145 1.346895 8 1 0 -1.206792 -2.017652 -0.042981 9 6 0 1.518991 0.076405 0.277848 10 1 0 1.614819 0.109027 1.350441 11 6 0 0.730409 -1.089850 -0.262270 12 1 0 1.206099 -2.018066 0.042983 13 1 0 0.725743 -1.066396 -1.346893 14 6 0 2.066791 1.022208 -0.454800 15 1 0 1.987885 1.027183 -1.526847 16 1 0 2.614194 1.833690 -0.014469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072939 0.000000 4 H 2.091165 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074958 1.824830 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768074 7 H 2.138930 3.073710 2.637519 3.708383 2.451217 8 H 2.130697 2.530024 3.198725 4.101470 3.514128 9 C 3.088360 3.531707 3.712480 4.498732 3.842002 10 H 3.531707 4.210118 3.897312 4.758321 3.721871 11 C 2.534026 2.850029 3.577756 4.450963 3.882379 12 H 3.452230 3.798141 4.486277 5.425272 4.656054 13 H 2.736558 2.619348 3.925253 4.628172 4.472827 14 C 3.712480 3.897312 4.232135 4.773457 4.512703 15 H 3.842002 3.721871 4.512703 4.919440 5.012882 16 H 4.498732 4.758321 4.773457 5.227839 4.919440 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751620 0.000000 9 C 2.534026 2.736558 3.452230 0.000000 10 H 2.850029 2.619348 3.798141 1.077360 0.000000 11 C 1.552489 2.170579 2.159085 1.507892 2.195524 12 H 2.159085 2.517889 2.414422 2.130697 2.530024 13 H 2.170579 3.060125 2.517889 2.138930 3.073710 14 C 3.577756 3.925253 4.486277 1.315827 2.072939 15 H 3.882379 4.472827 4.656054 2.093028 3.043186 16 H 4.450963 4.628172 5.425272 2.091165 2.415822 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751620 0.000000 14 C 2.506746 3.198725 2.637519 0.000000 15 H 2.768074 3.514128 2.451217 1.074958 0.000000 16 H 3.486709 4.101470 3.708383 1.073334 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5330257 2.2746576 1.8233160 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2345415706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 -0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691579125 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154695 0.000370212 0.000099146 2 1 0.000028191 0.000063893 0.000328687 3 6 -0.000027350 -0.000377982 0.000027296 4 1 -0.000012398 -0.000007861 0.000029051 5 1 -0.000039515 -0.000076179 -0.000340128 6 6 -0.000016899 -0.000000229 -0.000031347 7 1 -0.000009119 -0.000001681 -0.000039830 8 1 0.000015107 0.000029865 -0.000000413 9 6 0.000154823 0.000370159 -0.000099146 10 1 -0.000028169 0.000063902 -0.000328687 11 6 0.000016899 -0.000000235 0.000031347 12 1 -0.000015097 0.000029870 0.000000413 13 1 0.000009118 -0.000001684 0.000039830 14 6 0.000027220 -0.000377991 -0.000027296 15 1 0.000039489 -0.000076193 0.000340129 16 1 0.000012395 -0.000007865 -0.000029051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377991 RMS 0.000152242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524778701 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.51307 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31439 3 -0.00466 0.62867 4 -0.00966 0.94295 5 -0.01553 1.25721 6 -0.02168 1.57144 7 -0.02768 1.88566 8 -0.03325 2.19982 9 -0.03823 2.51388 10 -0.04256 2.82782 11 -0.04630 3.14176 12 -0.04955 3.45583 13 -0.05240 3.77003 14 -0.05491 4.08430 15 -0.05713 4.39861 16 -0.05908 4.71294 17 -0.06080 5.02728 18 -0.06231 5.34161 19 -0.06364 5.65595 20 -0.06481 5.97028 21 -0.06584 6.28462 22 -0.06674 6.59897 23 -0.06754 6.91332 24 -0.06823 7.22768 25 -0.06884 7.54205 26 -0.06936 7.85641 27 -0.06981 8.17077 28 -0.07019 8.48510 29 -0.07050 8.79940 30 -0.07077 9.11364 31 -0.07099 9.42781 32 -0.07117 9.74188 33 -0.07132 10.05592 34 -0.07145 10.36999 35 -0.07156 10.68414 36 -0.07167 10.99838 37 -0.07176 11.31268 38 -0.07185 11.62701 39 -0.07194 11.94135 40 -0.07201 12.25569 41 -0.07208 12.57004 42 -0.07215 12.88439 43 -0.07221 13.19873 44 -0.07226 13.51307 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518964 0.076926 -0.277848 2 1 0 -1.614782 0.109580 -1.350442 3 6 0 -2.066440 1.022918 0.454799 4 1 0 -2.613565 1.834587 0.014467 5 1 0 -1.987533 1.027867 1.526846 6 6 0 -0.730783 -1.089599 0.262271 7 1 0 -0.726108 -1.066145 1.346895 8 1 0 -1.206792 -2.017652 -0.042981 9 6 0 1.518991 0.076405 0.277848 10 1 0 1.614819 0.109027 1.350441 11 6 0 0.730409 -1.089850 -0.262270 12 1 0 1.206099 -2.018066 0.042983 13 1 0 0.725743 -1.066396 -1.346893 14 6 0 2.066791 1.022208 -0.454800 15 1 0 1.987885 1.027183 -1.526847 16 1 0 2.614194 1.833690 -0.014469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072939 0.000000 4 H 2.091165 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074958 1.824830 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768074 7 H 2.138930 3.073710 2.637519 3.708383 2.451217 8 H 2.130697 2.530024 3.198725 4.101470 3.514128 9 C 3.088360 3.531707 3.712480 4.498732 3.842002 10 H 3.531707 4.210118 3.897312 4.758321 3.721871 11 C 2.534026 2.850029 3.577756 4.450963 3.882379 12 H 3.452230 3.798141 4.486277 5.425272 4.656054 13 H 2.736558 2.619348 3.925253 4.628172 4.472827 14 C 3.712480 3.897312 4.232135 4.773457 4.512703 15 H 3.842002 3.721871 4.512703 4.919440 5.012882 16 H 4.498732 4.758321 4.773457 5.227839 4.919440 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751620 0.000000 9 C 2.534026 2.736558 3.452230 0.000000 10 H 2.850029 2.619348 3.798141 1.077360 0.000000 11 C 1.552489 2.170579 2.159085 1.507892 2.195524 12 H 2.159085 2.517889 2.414422 2.130697 2.530024 13 H 2.170579 3.060125 2.517889 2.138930 3.073710 14 C 3.577756 3.925253 4.486277 1.315827 2.072939 15 H 3.882379 4.472827 4.656054 2.093028 3.043186 16 H 4.450963 4.628172 5.425272 2.091165 2.415822 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751620 0.000000 14 C 2.506746 3.198725 2.637519 0.000000 15 H 2.768074 3.514128 2.451217 1.074958 0.000000 16 H 3.486709 4.101470 3.708383 1.073334 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5330257 2.2746576 1.8233160 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18225 2.27655 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267893 0.398271 0.548313 -0.051179 -0.054759 0.268841 2 H 0.398271 0.462421 -0.040425 -0.002170 0.002328 -0.041344 3 C 0.548313 -0.040425 5.185865 0.396278 0.399826 -0.078619 4 H -0.051179 -0.002170 0.396278 0.467698 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471517 -0.002003 6 C 0.268841 -0.041344 -0.078619 0.002621 -0.002003 5.459645 7 H -0.049951 0.002264 0.001887 0.000054 0.002350 0.391173 8 H -0.048456 -0.000441 0.000914 -0.000063 0.000067 0.387636 9 C 0.001076 0.000144 0.000818 0.000007 0.000060 -0.091706 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C -0.091706 -0.000211 0.000743 -0.000071 -0.000006 0.246648 12 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044729 13 H -0.001501 0.001932 0.000117 0.000000 0.000006 -0.041275 14 C 0.000818 0.000025 -0.000012 0.000009 0.000002 0.000743 15 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 16 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.049951 -0.048456 0.001076 0.000144 -0.091706 0.003914 2 H 0.002264 -0.000441 0.000144 0.000013 -0.000211 -0.000032 3 C 0.001887 0.000914 0.000818 0.000025 0.000743 -0.000048 4 H 0.000054 -0.000063 0.000007 0.000000 -0.000071 0.000001 5 H 0.002350 0.000067 0.000060 0.000032 -0.000006 0.000000 6 C 0.391173 0.387636 -0.091706 -0.000211 0.246648 -0.044729 7 H 0.500307 -0.023299 -0.001501 0.001932 -0.041275 -0.000989 8 H -0.023299 0.504487 0.003914 -0.000032 -0.044729 -0.001539 9 C -0.001501 0.003914 5.267893 0.398271 0.268841 -0.048456 10 H 0.001932 -0.000032 0.398271 0.462421 -0.041344 -0.000441 11 C -0.041275 -0.044729 0.268841 -0.041344 5.459645 0.387636 12 H -0.000989 -0.001539 -0.048456 -0.000441 0.387636 0.504487 13 H 0.002894 -0.000989 -0.049951 0.002264 0.391173 -0.023299 14 C 0.000117 -0.000048 0.548313 -0.040425 -0.078619 0.000914 15 H 0.000006 0.000000 -0.054759 0.002328 -0.002003 0.000067 16 H 0.000000 0.000001 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001501 0.000818 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C 0.000117 -0.000012 0.000002 0.000009 4 H 0.000000 0.000009 0.000000 0.000000 5 H 0.000006 0.000002 0.000000 0.000000 6 C -0.041275 0.000743 -0.000006 -0.000071 7 H 0.002894 0.000117 0.000006 0.000000 8 H -0.000989 -0.000048 0.000000 0.000001 9 C -0.049951 0.548313 -0.054759 -0.051179 10 H 0.002264 -0.040425 0.002328 -0.002170 11 C 0.391173 -0.078619 -0.002003 0.002621 12 H -0.023299 0.000914 0.000067 -0.000063 13 H 0.500307 0.001887 0.002350 0.000054 14 C 0.001887 5.185865 0.399826 0.396278 15 H 0.002350 0.399826 0.471517 -0.021811 16 H 0.000054 0.396278 -0.021811 0.467698 Mulliken charges: 1 1 C -0.191786 2 H 0.217193 3 C -0.415693 4 H 0.208625 5 H 0.202392 6 C -0.457341 7 H 0.214033 8 H 0.222577 9 C -0.191786 10 H 0.217193 11 C -0.457341 12 H 0.222577 13 H 0.214033 14 C -0.415693 15 H 0.202392 16 H 0.208625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025407 3 C -0.004676 6 C -0.020731 9 C 0.025407 11 C -0.020731 14 C -0.004676 APT charges: 1 1 C -0.480133 2 H 0.423321 3 C -0.903166 4 H 0.595984 5 H 0.394944 6 C -0.914513 7 H 0.382136 8 H 0.501428 9 C -0.480133 10 H 0.423321 11 C -0.914513 12 H 0.501428 13 H 0.382136 14 C -0.903166 15 H 0.394944 16 H 0.595984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056812 3 C 0.087761 6 C -0.030949 9 C -0.056812 11 C -0.030949 14 C 0.087761 Electronic spatial extent (au): = 723.7214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9476 YY= -38.1946 ZZ= -36.3207 XY= 0.0006 XZ= 0.5874 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1266 YY= 0.6264 ZZ= 2.5003 XY= 0.0006 XZ= 0.5874 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0040 YYY= -0.6050 ZZZ= 0.0000 XYY= -0.0027 XXY= 7.6830 XXZ= -0.0003 XZZ= 0.0002 YZZ= 1.1669 YYZ= 0.0003 XYZ= -0.9341 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2349 YYYY= -258.7788 ZZZZ= -99.8178 XXXY= 0.0489 XXXZ= 37.9978 YYYX= 0.0235 YYYZ= -0.0059 ZZZX= 28.6716 ZZZY= -0.0049 XXYY= -131.7721 XXZZ= -117.7602 YYZZ= -63.0221 XXYZ= -0.0026 YYXZ= 11.5313 ZZXY= 0.0094 N-N= 2.192345415706D+02 E-N=-9.767303431494D+02 KE= 2.312753264992D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.615 0.003 52.550 -4.479 0.001 52.013 This type of calculation cannot be archived. I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 50 minutes 24.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 17:43:22 2013.