Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8644. 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 07-Dec-2015 ****************************************** %chk=H:\Computational\Tutorial\Chair Boat\chair_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=70,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=70,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=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=70,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=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=70,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41243 0. 0.2777 H -1.80421 0.00001 1.27968 C -0.97704 -1.20618 -0.25677 H -1.30075 -2.12576 0.19856 H -0.82282 -1.27804 -1.31744 C -0.97701 1.20616 -0.25679 H -1.30076 2.12578 0.19846 H -0.8228 1.27793 -1.31748 C 1.41245 0.00001 -0.2777 H 1.80422 0.00003 -1.27968 C 0.97703 -1.20616 0.25676 H 1.3008 -2.12576 -0.1985 H 0.82282 -1.27798 1.31745 C 0.977 1.20617 0.25679 H 1.30068 2.1258 -0.19848 H 0.82279 1.27794 1.31749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 70 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = 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 -1.412429 0.000004 0.277695 2 1 0 -1.804209 0.000011 1.279675 3 6 0 -0.977040 -1.206176 -0.256770 4 1 0 -1.300753 -2.125761 0.198563 5 1 0 -0.822816 -1.278044 -1.317445 6 6 0 -0.977012 1.206161 -0.256792 7 1 0 -1.300755 2.125782 0.198458 8 1 0 -0.822796 1.277932 -1.317483 9 6 0 1.412451 0.000013 -0.277697 10 1 0 1.804220 0.000029 -1.279679 11 6 0 0.977035 -1.206159 0.256760 12 1 0 1.300802 -2.125763 -0.198497 13 1 0 0.822815 -1.277975 1.317447 14 6 0 0.977001 1.206167 0.256795 15 1 0 1.300679 2.125799 -0.198477 16 1 0 0.822789 1.277935 1.317485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389276 2.121264 0.000000 4 H 2.130166 2.437454 1.075990 0.000000 5 H 2.127327 3.056402 1.074235 1.801479 0.000000 6 C 1.389274 2.121269 2.412337 3.378441 2.705557 7 H 2.130184 2.437499 3.378457 4.251543 3.756650 8 H 2.127290 3.056384 2.705493 3.756589 2.555976 9 C 2.878959 3.573837 2.676750 3.479542 2.776855 10 H 3.573828 4.423919 3.199481 4.042900 2.921681 11 C 2.676715 3.199456 2.020426 2.457106 2.392228 12 H 3.479550 4.042895 2.457152 2.631681 2.545668 13 H 2.776802 2.921632 2.392236 2.545620 3.106567 14 C 2.676685 3.199410 3.146652 4.036495 3.448025 15 H 3.479469 4.042802 4.036516 5.000086 4.165029 16 H 2.776774 2.921582 3.447966 4.164921 4.022922 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074243 1.801491 0.000000 9 C 2.676708 3.479526 2.776790 0.000000 10 H 3.199423 4.042844 2.921589 1.075849 0.000000 11 C 3.146637 4.036528 3.447947 1.389274 2.121266 12 H 4.036527 5.000130 4.164965 2.130178 2.437493 13 H 3.447976 4.165003 4.022879 2.127300 3.056389 14 C 2.020381 2.457085 2.392231 1.389282 2.121276 15 H 2.457034 2.631543 2.545624 2.130196 2.437509 16 H 2.392234 2.545684 3.106607 2.127297 3.056389 11 12 13 14 15 11 C 0.000000 12 H 1.075990 0.000000 13 H 1.074242 1.801472 0.000000 14 C 2.412326 3.378445 2.705497 0.000000 15 H 3.378451 4.251562 3.756602 1.075995 0.000000 16 H 2.705486 3.756575 2.555911 1.074242 1.801498 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): 4.5906957 4.0339036 2.4717546 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 231.7616321925 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.619322475 A.U. after 10 cycles NFock= 10 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=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. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45975 1.48858 1.61264 1.62743 1.67685 Alpha virt. eigenvalues -- 1.77719 1.95843 2.00064 2.28239 2.30815 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303774 0.407690 0.438469 -0.044482 -0.049724 0.438438 2 H 0.407690 0.468722 -0.042374 -0.002378 0.002274 -0.042374 3 C 0.438469 -0.042374 5.373154 0.387642 0.397085 -0.112857 4 H -0.044482 -0.002378 0.387642 0.471755 -0.024076 0.003386 5 H -0.049724 0.002274 0.397085 -0.024076 0.474382 0.000555 6 C 0.438438 -0.042374 -0.112857 0.003386 0.000555 5.373179 7 H -0.044478 -0.002377 0.003385 -0.000062 -0.000042 0.387642 8 H -0.049731 0.002274 0.000555 -0.000042 0.001855 0.397085 9 C -0.052672 0.000010 -0.055815 0.001083 -0.006388 -0.055821 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 11 C -0.055818 0.000217 0.093298 -0.010549 -0.021004 -0.018449 12 H 0.001083 -0.000016 -0.010549 -0.000292 -0.000563 0.000187 13 H -0.006389 0.000398 -0.021005 -0.000563 0.000959 0.000461 14 C -0.055824 0.000217 -0.018449 0.000187 0.000461 0.093320 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010554 16 H -0.006389 0.000398 0.000461 -0.000011 -0.000005 -0.021006 7 8 9 10 11 12 1 C -0.044478 -0.049731 -0.052672 0.000010 -0.055818 0.001083 2 H -0.002377 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003385 0.000555 -0.055815 0.000217 0.093298 -0.010549 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010549 -0.000292 5 H -0.000042 0.001855 -0.006388 0.000398 -0.021004 -0.000563 6 C 0.387642 0.397085 -0.055821 0.000217 -0.018449 0.000187 7 H 0.471750 -0.024074 0.001084 -0.000016 0.000187 0.000000 8 H -0.024074 0.474393 -0.006388 0.000398 0.000461 -0.000011 9 C 0.001084 -0.006388 5.303771 0.407689 0.438465 -0.044479 10 H -0.000016 0.000398 0.407689 0.468726 -0.042375 -0.002378 11 C 0.000187 0.000461 0.438465 -0.042375 5.373161 0.387643 12 H 0.000000 -0.000011 -0.044479 -0.002378 0.387643 0.471754 13 H -0.000011 -0.000005 -0.049729 0.002274 0.397085 -0.024077 14 C -0.010552 -0.021006 0.438446 -0.042374 -0.112862 0.003386 15 H -0.000292 -0.000563 -0.044477 -0.002377 0.003386 -0.000062 16 H -0.000563 0.000959 -0.049730 0.002274 0.000555 -0.000042 13 14 15 16 1 C -0.006389 -0.055824 0.001084 -0.006389 2 H 0.000398 0.000217 -0.000016 0.000398 3 C -0.021005 -0.018449 0.000187 0.000461 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000959 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093320 -0.010554 -0.021006 7 H -0.000011 -0.010552 -0.000292 -0.000563 8 H -0.000005 -0.021006 -0.000563 0.000959 9 C -0.049729 0.438446 -0.044477 -0.049730 10 H 0.002274 -0.042374 -0.002377 0.002274 11 C 0.397085 -0.112862 0.003386 0.000555 12 H -0.024077 0.003386 -0.000062 -0.000042 13 H 0.474397 0.000554 -0.000042 0.001855 14 C 0.000554 5.373176 0.387641 0.397084 15 H -0.000042 0.387641 0.471750 -0.024074 16 H 0.001855 0.397084 -0.024074 0.474392 Mulliken charges: 1 1 C -0.225041 2 H 0.207333 3 C -0.433404 4 H 0.218418 5 H 0.223844 6 C -0.433408 7 H 0.218420 8 H 0.223841 9 C -0.225048 10 H 0.207330 11 C -0.433398 12 H 0.218415 13 H 0.223839 14 C -0.433404 15 H 0.218422 16 H 0.223841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017708 3 C 0.008858 6 C 0.008854 9 C -0.017719 11 C 0.008856 14 C 0.008859 APT charges: 1 1 C -0.373725 2 H 0.467468 3 C -0.980270 4 H 0.531908 5 H 0.401494 6 C -0.980262 7 H 0.531926 8 H 0.401470 9 C -0.373724 10 H 0.467460 11 C -0.980288 12 H 0.531932 13 H 0.401480 14 C -0.980252 15 H 0.531912 16 H 0.401470 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093743 3 C -0.046868 6 C -0.046866 9 C 0.093737 11 C -0.046876 14 C -0.046870 Electronic spatial extent (au): = 569.8721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6417 ZZ= -36.8763 XY= -0.0002 XZ= -2.0254 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3229 ZZ= 2.0883 XY= -0.0002 XZ= -2.0254 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.0003 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.0002 XXZ= 0.0001 XZZ= -0.0001 YZZ= -0.0002 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6265 YYYY= -308.2124 ZZZZ= -86.4995 XXXY= -0.0015 XXXZ= -13.2353 YYYX= -0.0012 YYYZ= -0.0005 ZZZX= -2.6549 ZZZY= 0.0002 XXYY= -111.4778 XXZZ= -73.4606 YYZZ= -68.8260 XXYZ= -0.0001 YYXZ= -4.0253 ZZXY= 0.0002 N-N= 2.317616321925D+02 E-N=-1.001864078677D+03 KE= 2.312267308725D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.867 0.000 69.189 -7.399 0.000 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 -0.000009305 -0.000009715 -0.000014517 2 1 0.000000034 0.000000177 -0.000001815 3 6 -0.000001859 0.000008695 0.000015713 4 1 -0.000001656 -0.000001224 -0.000000341 5 1 -0.000003638 0.000003337 -0.000003440 6 6 0.000003748 -0.000002623 0.000004475 7 1 -0.000000391 -0.000002649 -0.000000162 8 1 -0.000002544 0.000001738 0.000002105 9 6 -0.000000281 -0.000000992 0.000012030 10 1 0.000001569 0.000000343 0.000000979 11 6 0.000010677 0.000007062 -0.000000232 12 1 -0.000001852 -0.000000606 -0.000003830 13 1 0.000001838 0.000001202 -0.000001273 14 6 -0.000003882 -0.000003785 -0.000010751 15 1 0.000004799 -0.000003306 0.000002711 16 1 0.000002742 0.000002347 -0.000001652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015713 RMS 0.000005330 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 -1.412430 -0.006942 0.277696 2 1 0 -1.804210 -0.002873 1.279676 3 6 0 -0.999818 -1.202691 -0.259990 4 1 0 -1.300656 -2.126877 0.200737 5 1 0 -0.812283 -1.275651 -1.314640 6 6 0 -0.954235 1.209646 -0.253570 7 1 0 -1.300856 2.124666 0.196284 8 1 0 -0.833326 1.280324 -1.320284 9 6 0 1.412450 -0.006932 -0.277696 10 1 0 1.804222 -0.002855 -1.279677 11 6 0 0.999812 -1.202674 0.259982 12 1 0 1.300704 -2.126879 -0.200671 13 1 0 0.812284 -1.275584 1.314644 14 6 0 0.954223 1.209652 0.253574 15 1 0 1.300781 2.124684 -0.196303 16 1 0 0.833318 1.280329 1.320288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.374472 2.111204 0.000000 4 H 2.124275 2.434968 1.075590 0.000000 5 H 2.122578 3.055219 1.073676 1.805398 0.000000 6 C 1.404376 2.131549 2.412776 3.385083 2.706054 7 H 2.136077 2.439984 3.371960 4.251545 3.752833 8 H 2.132124 3.057614 2.705052 3.760441 2.556068 9 C 2.878960 3.573840 2.692432 3.476206 2.763031 10 H 3.573833 4.423921 3.215900 4.042693 2.909868 11 C 2.692396 3.215872 2.066129 2.479882 2.401759 12 H 3.476214 4.042687 2.479928 2.632148 2.535790 13 H 2.762981 2.909820 2.401770 2.535745 3.090688 14 C 2.661151 3.183089 3.146653 4.027368 3.428786 15 H 3.482817 4.043016 4.045767 5.000088 4.156681 16 H 2.790600 2.933396 3.467428 4.173283 4.022920 6 7 8 9 10 6 C 0.000000 7 H 1.076928 0.000000 8 H 1.075869 1.797631 0.000000 9 C 2.661174 3.482872 2.790614 0.000000 10 H 3.183103 4.043058 2.933403 1.075857 0.000000 11 C 3.146637 4.045777 3.467406 1.374470 2.111207 12 H 4.027400 5.000132 4.173325 2.124287 2.435008 13 H 3.428739 4.156655 4.022877 2.122552 3.055206 14 C 1.974692 2.434319 2.382720 1.404385 2.131556 15 H 2.434270 2.631091 2.555521 2.136090 2.439995 16 H 2.382723 2.555579 3.122551 2.132132 3.057619 11 12 13 14 15 11 C 0.000000 12 H 1.075589 0.000000 13 H 1.073683 1.805391 0.000000 14 C 2.412765 3.385089 2.705996 0.000000 15 H 3.371956 4.251565 3.752787 1.076928 0.000000 16 H 2.705045 3.760429 2.556005 1.075868 1.797639 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): 4.5906032 4.0330684 2.4714247 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 231.7604553188 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 -0.000015 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.620549547 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.29D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068971 -0.003566175 0.000337544 2 1 -0.000049810 -0.000133372 -0.000016646 3 6 -0.012555027 0.001235576 -0.002178192 4 1 -0.000060542 0.000088867 0.000010422 5 1 0.000488777 0.000163192 0.000493896 6 6 0.012686174 0.002336772 0.001549937 7 1 0.000003838 -0.000196266 -0.000166300 8 1 -0.000401508 0.000068840 0.000254726 9 6 0.000059373 -0.003557311 -0.000340135 10 1 0.000051515 -0.000133195 0.000015839 11 6 0.012563621 0.001234089 0.002193667 12 1 0.000057015 0.000089479 -0.000014655 13 1 -0.000490498 0.000160995 -0.000498503 14 6 -0.012686366 0.002335893 -0.001556143 15 1 0.000000659 -0.000196898 0.000168835 16 1 0.000401750 0.000069514 -0.000254292 ------------------------------------------------------------------- Cartesian Forces: Max 0.012686366 RMS 0.003799664 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 = 0.000006109 at pt 1 Maximum DWI gradient std dev = 0.024370791 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 -1.412426 -0.013465 0.278122 2 1 0 -1.805840 -0.005535 1.279401 3 6 0 -1.022606 -1.200014 -0.263344 4 1 0 -1.303103 -2.127776 0.201807 5 1 0 -0.800982 -1.272952 -1.310492 6 6 0 -0.931306 1.213510 -0.250198 7 1 0 -1.301324 2.123287 0.193700 8 1 0 -0.841298 1.282337 -1.321264 9 6 0 1.412433 -0.013450 -0.278124 10 1 0 1.805860 -0.005518 -1.279398 11 6 0 1.022610 -1.199998 0.263345 12 1 0 1.303119 -2.127766 -0.201788 13 1 0 0.800977 -1.272922 1.310491 14 6 0 0.931295 1.213518 0.250198 15 1 0 1.301301 2.123302 -0.193697 16 1 0 0.841286 1.282341 1.321263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 C 1.361266 2.102451 0.000000 4 H 2.118510 2.432665 1.075075 0.000000 5 H 2.117514 3.053462 1.072825 1.808285 0.000000 6 C 1.419882 2.142558 2.415286 3.392157 2.706234 7 H 2.141303 2.442369 3.366140 4.251071 3.747982 8 H 2.136194 3.058172 2.704465 3.763227 2.555630 9 C 2.879104 3.575364 2.708795 3.474887 2.747969 10 H 3.575373 4.426266 3.234100 4.045194 2.898790 11 C 2.708778 3.234075 2.111944 2.504695 2.409932 12 H 3.474876 4.045171 2.504698 2.637286 2.527285 13 H 2.747939 2.898746 2.409923 2.527272 3.071779 14 C 2.645617 3.168163 3.147474 4.019840 3.408675 15 H 3.486072 4.044291 4.055838 5.001100 4.147453 16 H 2.801156 2.944088 3.485278 4.180967 4.019043 6 7 8 9 10 6 C 0.000000 7 H 1.077800 0.000000 8 H 1.077042 1.792745 0.000000 9 C 2.645624 3.486078 2.801163 0.000000 10 H 3.168179 4.044307 2.944107 1.075824 0.000000 11 C 3.147465 4.055828 3.485272 1.361266 2.102456 12 H 4.019841 5.001098 4.180975 2.118515 2.432679 13 H 3.408651 4.147424 4.019024 2.117510 3.053462 14 C 1.928646 2.411526 2.369876 1.419884 2.142563 15 H 2.411524 2.631298 2.563076 2.141306 2.442376 16 H 2.369876 2.563077 3.132737 2.136194 3.058173 11 12 13 14 15 11 C 0.000000 12 H 1.075075 0.000000 13 H 1.072826 1.808285 0.000000 14 C 2.415279 3.392156 2.706213 0.000000 15 H 3.366137 4.251076 3.747966 1.077801 0.000000 16 H 2.704455 3.763218 2.555604 1.077042 1.792745 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): 4.5883346 4.0307154 2.4696009 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 231.7452044565 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 -0.000010 -0.000001 Rot= 1.000000 -0.000001 0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.623972028 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-12 3.63D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018361 -0.005627911 0.000693269 2 1 -0.000164238 -0.000213564 -0.000035301 3 6 -0.022696098 0.001867422 -0.003941273 4 1 -0.000351205 0.000019398 -0.000003727 5 1 0.000829099 0.000254872 0.000674428 6 6 0.022898961 0.003817319 0.003349490 7 1 0.000087930 -0.000252712 -0.000247597 8 1 -0.000530461 0.000135345 0.000224410 9 6 0.000015962 -0.005627883 -0.000692536 10 1 0.000163998 -0.000213602 0.000035306 11 6 0.022697799 0.001866573 0.003941891 12 1 0.000350952 0.000019965 0.000003398 13 1 -0.000828850 0.000254356 -0.000674586 14 6 -0.022897940 0.003818363 -0.003350758 15 1 -0.000087849 -0.000253273 0.000247897 16 1 0.000530300 0.000135332 -0.000224309 ------------------------------------------------------------------- Cartesian Forces: Max 0.022898961 RMS 0.006826275 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 = 0.000017082 at pt 18 Maximum DWI gradient std dev = 0.017221310 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.62866 # 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 -1.412367 -0.019043 0.278808 2 1 0 -1.808332 -0.007692 1.278995 3 6 0 -1.045554 -1.198087 -0.267035 4 1 0 -1.308950 -2.128609 0.201705 5 1 0 -0.790727 -1.270357 -1.305905 6 6 0 -0.908219 1.217183 -0.246542 7 1 0 -1.300174 2.121748 0.191378 8 1 0 -0.846576 1.284010 -1.320968 9 6 0 1.412373 -0.019029 -0.278809 10 1 0 1.808349 -0.007676 -1.278992 11 6 0 1.045558 -1.198071 0.267036 12 1 0 1.308965 -2.128598 -0.201690 13 1 0 0.790723 -1.270331 1.305905 14 6 0 0.908209 1.217192 0.246540 15 1 0 1.300153 2.121762 -0.191376 16 1 0 0.846563 1.284015 1.320967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.350052 2.095013 0.000000 4 H 2.113506 2.430684 1.074694 0.000000 5 H 2.112709 3.051484 1.072106 1.810536 0.000000 6 C 1.434717 2.153552 2.419258 3.399388 2.706273 7 H 2.145511 2.444514 3.360993 4.250379 3.742695 8 H 2.139475 3.058313 2.703918 3.765408 2.555022 9 C 2.879253 3.577684 2.726118 3.476611 2.733934 10 H 3.577693 4.429863 3.253598 4.050726 2.889686 11 C 2.726104 3.253576 2.158236 2.532563 2.418949 12 H 3.476600 4.050705 2.532564 2.648812 2.522811 13 H 2.733909 2.889649 2.418941 2.522801 3.053283 14 C 2.629523 3.153711 3.148732 4.013999 3.388859 15 H 3.487390 4.044656 4.065644 5.002758 4.137684 16 H 2.808349 2.952751 3.501812 4.188674 4.013227 6 7 8 9 10 6 C 0.000000 7 H 1.078721 0.000000 8 H 1.078266 1.787385 0.000000 9 C 2.629527 3.487394 2.808355 0.000000 10 H 3.153724 4.044669 2.952769 1.075775 0.000000 11 C 3.148724 4.065634 3.501808 1.350052 2.095016 12 H 4.013997 5.002754 4.188680 2.113509 2.430695 13 H 3.388838 4.137659 4.013212 2.112705 3.051484 14 C 1.882164 2.387094 2.353894 1.434718 2.153556 15 H 2.387093 2.628346 2.566370 2.145513 2.444520 16 H 2.353893 2.566369 3.137920 2.139474 3.058314 11 12 13 14 15 11 C 0.000000 12 H 1.074694 0.000000 13 H 1.072106 1.810535 0.000000 14 C 2.419252 3.399386 2.706257 0.000000 15 H 3.360990 4.250382 3.742682 1.078721 0.000000 16 H 2.703909 3.765399 2.555001 1.078266 1.787385 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): 4.5849783 4.0266501 2.4667055 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 231.7224503876 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 -0.000011 0.000000 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.628965814 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. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090153 -0.006008165 0.001168307 2 1 -0.000315734 -0.000202640 -0.000059470 3 6 -0.029247574 0.001579870 -0.005333104 4 1 -0.000880617 -0.000032317 -0.000124037 5 1 0.000919521 0.000291039 0.000777258 6 6 0.029368081 0.004493880 0.004765546 7 1 0.000288054 -0.000272435 -0.000261019 8 1 -0.000355243 0.000150956 0.000301108 9 6 -0.000091696 -0.006008124 -0.001167926 10 1 0.000315520 -0.000202672 0.000059469 11 6 0.029248584 0.001579352 0.005333511 12 1 0.000880580 -0.000032209 0.000123694 13 1 -0.000919266 0.000290655 -0.000777214 14 6 -0.029367700 0.004494233 -0.004765988 15 1 -0.000287875 -0.000272459 0.000260988 16 1 0.000355213 0.000151037 -0.000301124 ------------------------------------------------------------------- Cartesian Forces: Max 0.029368081 RMS 0.008737317 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 = 0.000017512 at pt 28 Maximum DWI gradient std dev = 0.010879721 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.94293 # 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 -1.412220 -0.023516 0.279749 2 1 0 -1.811799 -0.009080 1.278407 3 6 0 -1.068687 -1.196927 -0.271081 4 1 0 -1.319346 -2.129421 0.200109 5 1 0 -0.782269 -1.268062 -1.301173 6 6 0 -0.885150 1.220508 -0.242566 7 1 0 -1.296913 2.120193 0.189488 8 1 0 -0.848607 1.285336 -1.319426 9 6 0 1.412225 -0.023502 -0.279750 10 1 0 1.811815 -0.009064 -1.278403 11 6 0 1.068693 -1.196912 0.271082 12 1 0 1.319362 -2.129409 -0.200096 13 1 0 0.782267 -1.268040 1.301173 14 6 0 0.885139 1.220517 0.242565 15 1 0 1.296894 2.120207 -0.189487 16 1 0 0.848594 1.285342 1.319424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.341015 2.089045 0.000000 4 H 2.109456 2.429214 1.074428 0.000000 5 H 2.108328 3.049459 1.071534 1.812246 0.000000 6 C 1.448521 2.164238 2.424560 3.406833 2.706329 7 H 2.148704 2.446355 3.356709 4.249686 3.737272 8 H 2.141988 3.058101 2.703533 3.767114 2.554325 9 C 2.879328 3.580837 2.744436 3.482333 2.721771 10 H 3.580845 4.434845 3.274601 4.060306 2.883551 11 C 2.744424 3.274581 2.205071 2.564633 2.429631 12 H 3.482323 4.060287 2.564633 2.668884 2.524111 13 H 2.721749 2.883519 2.429624 2.524104 3.036441 14 C 2.612826 3.139801 3.150445 4.010441 3.369926 15 H 3.486406 4.043828 4.075048 5.005581 4.127848 16 H 2.811639 2.958868 3.516722 4.196837 4.005885 6 7 8 9 10 6 C 0.000000 7 H 1.079654 0.000000 8 H 1.079427 1.781793 0.000000 9 C 2.612829 3.486408 2.811644 0.000000 10 H 3.139812 4.043838 2.958885 1.075727 0.000000 11 C 3.150437 4.075038 3.516719 1.341016 2.089048 12 H 4.010439 5.005576 4.196841 2.109458 2.429222 13 H 3.369908 4.127827 4.005872 2.108326 3.049459 14 C 1.835558 2.360845 2.334500 1.448521 2.164241 15 H 2.360845 2.621346 2.564555 2.148706 2.446360 16 H 2.334499 2.564553 3.137518 2.141987 3.058102 11 12 13 14 15 11 C 0.000000 12 H 1.074427 0.000000 13 H 1.071534 1.812246 0.000000 14 C 2.424555 3.406831 2.706316 0.000000 15 H 3.356707 4.249689 3.737261 1.079654 0.000000 16 H 2.703525 3.767106 2.554308 1.079427 1.781792 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): 4.5807636 4.0204449 2.4626800 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 231.6891592767 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 -0.000006 0.000000 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.634832575 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.20D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268262 -0.005136584 0.001594281 2 1 -0.000463434 -0.000111969 -0.000087821 3 6 -0.032439051 0.000849806 -0.006267628 4 1 -0.001563143 -0.000067344 -0.000308914 5 1 0.000771530 0.000257387 0.000796093 6 6 0.032021602 0.004344877 0.005683352 7 1 0.000572037 -0.000262031 -0.000218761 8 1 -0.000002246 0.000126057 0.000400229 9 6 -0.000269363 -0.005136584 -0.001593945 10 1 0.000463221 -0.000111983 0.000087802 11 6 0.032439840 0.000849406 0.006267874 12 1 0.001563136 -0.000067270 0.000308667 13 1 -0.000771330 0.000257098 -0.000796050 14 6 -0.032021361 0.004345041 -0.005683624 15 1 -0.000571956 -0.000262053 0.000218692 16 1 0.000002259 0.000126147 -0.000400246 ------------------------------------------------------------------- Cartesian Forces: Max 0.032439840 RMS 0.009579864 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 = 0.000014769 at pt 33 Maximum DWI gradient std dev = 0.007881386 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.25718 # 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 -1.411947 -0.026862 0.280912 2 1 0 -1.816245 -0.009448 1.277585 3 6 0 -1.092068 -1.196425 -0.275464 4 1 0 -1.335225 -2.130161 0.196827 5 1 0 -0.776198 -1.266346 -1.296539 6 6 0 -0.862429 1.223345 -0.238337 7 1 0 -1.291304 2.118751 0.188123 8 1 0 -0.847331 1.286254 -1.316856 9 6 0 1.411951 -0.026848 -0.280913 10 1 0 1.816259 -0.009432 -1.277582 11 6 0 1.092074 -1.196410 0.275466 12 1 0 1.335241 -2.130149 -0.196816 13 1 0 0.776198 -1.266326 1.296539 14 6 0 0.862419 1.223354 0.238335 15 1 0 1.291285 2.118765 -0.188122 16 1 0 0.847318 1.286260 1.316854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334074 2.084540 0.000000 4 H 2.106376 2.428341 1.074266 0.000000 5 H 2.104483 3.047557 1.071100 1.813513 0.000000 6 C 1.461030 2.174296 2.430926 3.414514 2.706620 7 H 2.151005 2.447800 3.353356 4.249148 3.732083 8 H 2.143812 3.057575 2.703347 3.768444 2.553672 9 C 2.879244 3.584755 2.763702 3.492727 2.712166 10 H 3.584762 4.441167 3.297204 4.074705 2.881149 11 C 2.763691 3.297186 2.252553 2.601895 2.442647 12 H 3.492717 4.074689 2.601894 2.699323 2.532532 13 H 2.712147 2.881121 2.442641 2.532526 3.022248 14 C 2.595687 3.126513 3.152671 4.009667 3.352538 15 H 3.482983 4.041575 4.083930 5.010002 4.118501 16 H 2.811004 2.962257 3.529932 4.205935 3.997678 6 7 8 9 10 6 C 0.000000 7 H 1.080534 0.000000 8 H 1.080457 1.776267 0.000000 9 C 2.595689 3.482984 2.811008 0.000000 10 H 3.126522 4.041584 2.962271 1.075694 0.000000 11 C 3.152664 4.083921 3.529929 1.334074 2.084542 12 H 4.009663 5.009996 4.205938 2.106378 2.428348 13 H 3.352522 4.118482 3.997667 2.104481 3.047557 14 C 1.789502 2.332977 2.312103 1.461030 2.174299 15 H 2.332977 2.609851 2.557497 2.151006 2.447804 16 H 2.312102 2.557495 3.131814 2.143811 3.057575 11 12 13 14 15 11 C 0.000000 12 H 1.074266 0.000000 13 H 1.071100 1.813512 0.000000 14 C 2.430921 3.414512 2.706609 0.000000 15 H 3.353354 4.249150 3.732074 1.080534 0.000000 16 H 2.703340 3.768437 2.553658 1.080457 1.776267 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): 4.5761685 4.0113732 2.4574493 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 231.6431304037 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.640984433 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 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 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 6.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-12 2.98D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000473616 -0.003718417 0.001854736 2 1 -0.000581414 0.000025586 -0.000120198 3 6 -0.033107652 0.000152514 -0.006697884 4 1 -0.002273646 -0.000071823 -0.000509296 5 1 0.000469008 0.000165686 0.000741420 6 6 0.031419249 0.003593870 0.006008352 7 1 0.000841822 -0.000224025 -0.000150543 8 1 0.000371440 0.000076798 0.000466510 9 6 -0.000474444 -0.003718431 -0.001854448 10 1 0.000581216 0.000025581 0.000120171 11 6 0.033108300 0.000152202 0.006698049 12 1 0.002273648 -0.000071767 0.000509111 13 1 -0.000468850 0.000165463 -0.000741388 14 6 -0.031419100 0.003593923 -0.006008528 15 1 -0.000841786 -0.000224046 0.000150459 16 1 -0.000371408 0.000076885 -0.000466525 ------------------------------------------------------------------- Cartesian Forces: Max 0.033108300 RMS 0.009579544 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= -0.0033141184 Current lowest Hessian eigenvalue = 0.0004403461 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011630 at pt 45 Maximum DWI gradient std dev = 0.006453931 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57141 # 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 -1.411540 -0.029168 0.282237 2 1 0 -1.821652 -0.008601 1.276460 3 6 0 -1.115845 -1.196385 -0.280135 4 1 0 -1.357343 -2.130664 0.191771 5 1 0 -0.772974 -1.265482 -1.292197 6 6 0 -0.840542 1.225577 -0.234003 7 1 0 -1.283534 2.117508 0.187254 8 1 0 -0.843115 1.286689 -1.313591 9 6 0 1.411544 -0.029154 -0.282237 10 1 0 1.821664 -0.008585 -1.276457 11 6 0 1.115851 -1.196370 0.280136 12 1 0 1.357358 -2.130651 -0.191762 13 1 0 0.772975 -1.265463 1.292197 14 6 0 0.840531 1.225586 0.234001 15 1 0 1.283515 2.117522 -0.187254 16 1 0 0.843103 1.286696 1.313589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328944 2.081341 0.000000 4 H 2.104140 2.428020 1.074195 0.000000 5 H 2.101209 3.045894 1.070796 1.814439 0.000000 6 C 1.472049 2.183408 2.437995 3.422385 2.707345 7 H 2.152586 2.448730 3.350889 4.248815 3.727475 8 H 2.145053 3.056742 2.703344 3.769462 2.553224 9 C 2.878965 3.589361 2.783905 3.508242 2.705669 10 H 3.589367 4.448722 3.321518 4.094508 2.883085 11 C 2.783895 3.321502 2.300950 2.645260 2.458590 12 H 3.508234 4.094493 2.645259 2.741660 2.549076 13 H 2.705652 2.883061 2.458585 2.549071 3.011486 14 C 2.578481 3.114026 3.155580 4.012088 3.337379 15 H 3.477359 4.037935 4.092375 5.016460 4.110324 16 H 2.806885 2.963121 3.541627 4.216490 3.989416 6 7 8 9 10 6 C 0.000000 7 H 1.081314 0.000000 8 H 1.081319 1.771092 0.000000 9 C 2.578482 3.477360 2.806888 0.000000 10 H 3.114033 4.037942 2.963133 1.075683 0.000000 11 C 3.155573 4.092367 3.541623 1.328944 2.081343 12 H 4.012084 5.016455 4.216491 2.104141 2.428025 13 H 3.337365 4.110307 3.989406 2.101208 3.045894 14 C 1.745003 2.304206 2.287671 1.472050 2.183410 15 H 2.304207 2.594224 2.545874 2.152587 2.448734 16 H 2.287670 2.545872 3.121763 2.145052 3.056742 11 12 13 14 15 11 C 0.000000 12 H 1.074195 0.000000 13 H 1.070796 1.814439 0.000000 14 C 2.437991 3.422383 2.707336 0.000000 15 H 3.350887 4.248817 3.727467 1.081314 0.000000 16 H 2.703338 3.769456 2.553212 1.081319 1.771091 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): 4.5718487 3.9982523 2.4508220 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 231.5796141753 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.646991552 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-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 0.000612031 -0.002293058 0.001910935 2 1 -0.000657538 0.000173745 -0.000154487 3 6 -0.032124539 -0.000253857 -0.006662021 4 1 -0.002897339 -0.000032882 -0.000682805 5 1 0.000104857 0.000040187 0.000640066 6 6 0.028286248 0.002525240 0.005709328 7 1 0.001006639 -0.000174085 -0.000088688 8 1 0.000643130 0.000014881 0.000472396 9 6 -0.000612673 -0.002293085 -0.001910689 10 1 0.000657361 0.000173746 0.000154458 11 6 0.032125085 -0.000254101 0.006662130 12 1 0.002897345 -0.000032837 0.000682664 13 1 -0.000104730 0.000040013 -0.000640039 14 6 -0.028286159 0.002525236 -0.005709444 15 1 -0.001006626 -0.000174106 0.000088604 16 1 -0.000643091 0.000014961 -0.000472409 ------------------------------------------------------------------- Cartesian Forces: Max 0.032125085 RMS 0.008982106 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 = 0.000008714 at pt 33 Maximum DWI gradient std dev = 0.005515887 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.88562 # 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 -1.411062 -0.030573 0.283650 2 1 0 -1.828001 -0.006410 1.274959 3 6 0 -1.140276 -1.196579 -0.285035 4 1 0 -1.386291 -2.130641 0.184958 5 1 0 -0.772961 -1.265708 -1.288282 6 6 0 -0.820136 1.227110 -0.229801 7 1 0 -1.274239 2.116472 0.186720 8 1 0 -0.836719 1.286536 -1.310045 9 6 0 1.411066 -0.030559 -0.283651 10 1 0 1.828012 -0.006394 -1.274956 11 6 0 1.140283 -1.196565 0.285037 12 1 0 1.386306 -2.130628 -0.184950 13 1 0 0.772964 -1.265691 1.288282 14 6 0 0.820126 1.227119 0.229799 15 1 0 1.274220 2.116486 -0.186721 16 1 0 0.836707 1.286544 1.310043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325254 2.079194 0.000000 4 H 2.102532 2.428079 1.074192 0.000000 5 H 2.098500 3.044526 1.070609 1.815136 0.000000 6 C 1.481416 2.191270 2.445365 3.430314 2.708644 7 H 2.153583 2.448988 3.349150 4.248591 3.723715 8 H 2.145812 3.055584 2.703452 3.770168 2.553134 9 C 2.878582 3.594635 2.805165 3.529185 2.702749 10 H 3.594640 4.457409 3.347718 4.120135 2.889829 11 C 2.805156 3.347704 2.350731 2.695569 2.478027 12 H 3.529176 4.120122 2.695567 2.797164 2.574464 13 H 2.702734 2.889807 2.478022 2.574460 3.004757 14 C 2.561814 3.102665 3.159517 4.018064 3.325159 15 H 3.470137 4.033233 4.100714 5.025391 4.104098 16 H 2.800133 2.962032 3.552272 4.229030 3.981999 6 7 8 9 10 6 C 0.000000 7 H 1.081972 0.000000 8 H 1.082004 1.766500 0.000000 9 C 2.561815 3.470137 2.800136 0.000000 10 H 3.102671 4.033239 2.962042 1.075692 0.000000 11 C 3.159510 4.100707 3.552269 1.325254 2.079196 12 H 4.018060 5.025385 4.229030 2.102533 2.428083 13 H 3.325147 4.104084 3.981990 2.098499 3.044527 14 C 1.703436 2.275779 2.262694 1.481416 2.191272 15 H 2.275780 2.575675 2.531153 2.153584 2.448991 16 H 2.262693 2.531151 3.108893 2.145812 3.055584 11 12 13 14 15 11 C 0.000000 12 H 1.074192 0.000000 13 H 1.070609 1.815135 0.000000 14 C 2.445362 3.430312 2.708636 0.000000 15 H 3.349149 4.248593 3.723709 1.081972 0.000000 16 H 2.703447 3.770163 2.553124 1.082004 1.766500 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): 4.5685207 3.9793346 2.4424152 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 231.4871525120 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:\Computational\Tutorial\Chair Boat\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.652565316 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. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567647 -0.001136949 0.001782513 2 1 -0.000689937 0.000302755 -0.000185177 3 6 -0.030161657 -0.000331843 -0.006253127 4 1 -0.003349709 0.000053686 -0.000802155 5 1 -0.000251522 -0.000092095 0.000518529 6 6 0.023376881 0.001385999 0.004845520 7 1 0.001016604 -0.000129077 -0.000055489 8 1 0.000754060 -0.000052328 0.000416195 9 6 -0.000568153 -0.001136987 -0.001782304 10 1 0.000689785 0.000302758 0.000185148 11 6 0.030162122 -0.000332031 0.006253197 12 1 0.003349717 0.000053724 0.000802048 13 1 0.000251625 -0.000092230 -0.000518506 14 6 -0.023376836 0.001385976 -0.004845595 15 1 -0.001016603 -0.000129099 0.000055411 16 1 -0.000754023 -0.000052257 -0.000416206 ------------------------------------------------------------------- Cartesian Forces: Max 0.030162122 RMS 0.008011005 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 = 0.000006367 at pt 33 Maximum DWI gradient std dev = 0.005026797 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 2.19977 # 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 -1.410685 -0.031231 0.285075 2 1 0 -1.835272 -0.002829 1.273043 3 6 0 -1.165670 -1.196789 -0.290100 4 1 0 -1.422408 -2.129703 0.176524 5 1 0 -0.776505 -1.267210 -1.284889 6 6 0 -0.802048 1.227875 -0.226047 7 1 0 -1.264457 2.115573 0.186229 8 1 0 -0.829191 1.285645 -1.306682 9 6 0 1.410688 -0.031217 -0.285075 10 1 0 1.835281 -0.002813 -1.273040 11 6 0 1.165677 -1.196774 0.290101 12 1 0 1.422424 -2.129690 -0.176516 13 1 0 0.776508 -1.267194 1.284889 14 6 0 0.802038 1.227883 0.226045 15 1 0 1.264438 2.115587 -0.186230 16 1 0 0.829179 1.285654 1.306680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.322642 2.077816 0.000000 4 H 2.101311 2.428251 1.074235 0.000000 5 H 2.096333 3.043462 1.070521 1.815713 0.000000 6 C 1.488970 2.197602 2.452614 3.438058 2.710581 7 H 2.154048 2.448392 3.347894 4.248225 3.720956 8 H 2.146157 3.054071 2.703542 3.770466 2.553492 9 C 2.878405 3.600666 2.827756 3.555721 2.703908 10 H 3.600670 4.467158 3.376012 4.151800 2.901769 11 C 2.827748 3.376000 2.402460 2.753442 2.501525 12 H 3.555713 4.151787 2.753441 2.866654 2.609146 13 H 2.703895 2.901750 2.501520 2.609143 3.002600 14 C 2.546565 3.092937 3.165014 4.027902 3.316656 15 H 3.462259 4.028073 4.109507 5.037184 4.100709 16 H 2.791927 2.959835 3.562535 4.244003 3.976376 6 7 8 9 10 6 C 0.000000 7 H 1.082499 0.000000 8 H 1.082519 1.762675 0.000000 9 C 2.546565 3.462259 2.791929 0.000000 10 H 3.092942 4.028077 2.959843 1.075715 0.000000 11 C 3.165008 4.109500 3.562531 1.322642 2.077817 12 H 4.027898 5.037179 4.244002 2.101311 2.428254 13 H 3.316645 4.100696 3.976368 2.096333 3.043462 14 C 1.666576 2.249440 2.239084 1.488970 2.197604 15 H 2.249440 2.556176 2.515452 2.154049 2.448395 16 H 2.239083 2.515451 3.095135 2.146156 3.054071 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 H 1.070521 1.815712 0.000000 14 C 2.452611 3.438056 2.710574 0.000000 15 H 3.347892 4.248227 3.720951 1.082499 0.000000 16 H 2.703537 3.770462 2.553484 1.082519 1.762674 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): 4.5668717 3.9523823 2.4316420 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 231.3449253063 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.657540711 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. 27 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= 2.64D-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 0.000244365 -0.000336509 0.001518795 2 1 -0.000683369 0.000393026 -0.000204879 3 6 -0.027675134 -0.000175059 -0.005581623 4 1 -0.003578325 0.000179356 -0.000855151 5 1 -0.000558348 -0.000207179 0.000395366 6 6 0.017551266 0.000364213 0.003590811 7 1 0.000875868 -0.000098534 -0.000058764 8 1 0.000709511 -0.000119198 0.000314275 9 6 -0.000244765 -0.000336556 -0.001518621 10 1 0.000683243 0.000393030 0.000204853 11 6 0.027675528 -0.000175198 0.005581665 12 1 0.003578334 0.000179389 0.000855069 13 1 0.000558432 -0.000207281 -0.000395346 14 6 -0.017551255 0.000364192 -0.003590859 15 1 -0.000875872 -0.000098554 0.000058695 16 1 -0.000709479 -0.000119137 -0.000314284 ------------------------------------------------------------------- Cartesian Forces: Max 0.027675528 RMS 0.006882348 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 = 0.000004335 at pt 33 Maximum DWI gradient std dev = 0.004927568 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 2.51382 # 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 -1.410731 -0.031296 0.286419 2 1 0 -1.843397 0.002062 1.270750 3 6 0 -1.192209 -1.196828 -0.295224 4 1 0 -1.465378 -2.127434 0.166807 5 1 0 -0.783919 -1.270061 -1.282108 6 6 0 -0.787180 1.227842 -0.223091 7 1 0 -1.255474 2.114700 0.185387 8 1 0 -0.821704 1.283839 -1.303972 9 6 0 1.410734 -0.031282 -0.286419 10 1 0 1.843405 0.002078 -1.270747 11 6 0 1.192216 -1.196814 0.295226 12 1 0 1.465394 -2.127419 -0.166800 13 1 0 0.783923 -1.270046 1.282109 14 6 0 0.787170 1.227850 0.223089 15 1 0 1.255455 2.114713 -0.185389 16 1 0 0.821692 1.283848 1.303970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.320805 2.076935 0.000000 4 H 2.100258 2.428238 1.074300 0.000000 5 H 2.094686 3.042676 1.070516 1.816268 0.000000 6 C 1.494605 2.202202 2.459324 3.445264 2.713125 7 H 2.153975 2.446815 3.346820 4.247364 3.719208 8 H 2.146131 3.052213 2.703433 3.770184 2.554273 9 C 2.879029 3.607666 2.851996 3.587658 2.709699 10 H 3.607670 4.477915 3.406460 4.189204 2.919126 11 C 2.851989 3.406450 2.456443 2.818750 2.529517 12 H 3.587650 4.189193 2.818749 2.949699 2.652995 13 H 2.709687 2.919110 2.529513 2.652993 3.005551 14 C 2.533817 3.085455 3.172641 4.041667 3.312628 15 H 3.454925 4.023248 4.119396 5.052008 4.101040 16 H 2.783654 2.957496 3.573090 4.261534 3.973442 6 7 8 9 10 6 C 0.000000 7 H 1.082899 0.000000 8 H 1.082881 1.759738 0.000000 9 C 2.533817 3.454925 2.783655 0.000000 10 H 3.085459 4.023251 2.957502 1.075741 0.000000 11 C 3.172636 4.119390 3.573086 1.320805 2.076936 12 H 4.041663 5.052003 4.261532 2.100259 2.428241 13 H 3.312618 4.101029 3.973434 2.094685 3.042676 14 C 1.636355 2.227177 2.218902 1.494605 2.202203 15 H 2.227178 2.538157 2.501234 2.153976 2.446817 16 H 2.218902 2.501232 3.082550 2.146130 3.052212 11 12 13 14 15 11 C 0.000000 12 H 1.074300 0.000000 13 H 1.070516 1.816268 0.000000 14 C 2.459321 3.445263 2.713120 0.000000 15 H 3.346819 4.247365 3.719205 1.082899 0.000000 16 H 2.703430 3.770180 2.554266 1.082881 1.759738 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): 4.5674666 3.9152769 2.4178720 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 231.1260125664 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000066 0.000000 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.661871939 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379426 0.000129994 0.001180685 2 1 -0.000647498 0.000436267 -0.000207434 3 6 -0.024974220 0.000078745 -0.004759151 4 1 -0.003566085 0.000320735 -0.000842119 5 1 -0.000793654 -0.000286972 0.000281567 6 6 0.011852189 -0.000416930 0.002231584 7 1 0.000642549 -0.000082562 -0.000091951 8 1 0.000565433 -0.000179191 0.000195450 9 6 0.000379111 0.000129941 -0.001180543 10 1 0.000647398 0.000436270 0.000207411 11 6 0.024974551 0.000078648 0.004759175 12 1 0.003566096 0.000320763 0.000842057 13 1 0.000793721 -0.000287048 -0.000281551 14 6 -0.011852202 -0.000416940 -0.002231616 15 1 -0.000642555 -0.000082578 0.000091894 16 1 -0.000565409 -0.000179141 -0.000195457 ------------------------------------------------------------------- Cartesian Forces: Max 0.024974551 RMS 0.005807144 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 = 0.000002420 at pt 33 Maximum DWI gradient std dev = 0.005025190 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 2.82776 # 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 -1.411638 -0.030926 0.287587 2 1 0 -1.852209 0.008005 1.268226 3 6 0 -1.219751 -1.196577 -0.300239 4 1 0 -1.513693 -2.123564 0.156418 5 1 0 -0.795306 -1.274124 -1.280020 6 6 0 -0.776083 1.227057 -0.221179 7 1 0 -1.248381 2.113753 0.183805 8 1 0 -0.815219 1.280993 -1.302249 9 6 0 1.411640 -0.030912 -0.287587 10 1 0 1.852215 0.008021 -1.268224 11 6 0 1.219759 -1.196563 0.300241 12 1 0 1.513709 -2.123549 -0.156412 13 1 0 0.795311 -1.274110 1.280021 14 6 0 0.776073 1.227065 0.221177 15 1 0 1.248361 2.113766 -0.183807 16 1 0 0.815208 1.281003 1.302247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.319508 2.076320 0.000000 4 H 2.099227 2.427817 1.074356 0.000000 5 H 2.093513 3.042114 1.070579 1.816861 0.000000 6 C 1.498430 2.205099 2.465176 3.451565 2.716141 7 H 2.153386 2.444331 3.345654 4.245703 3.718303 8 H 2.145793 3.050114 2.702966 3.769162 2.555292 9 C 2.881271 3.615906 2.878047 3.624073 2.720498 10 H 3.615909 4.489581 3.438754 4.231146 2.941667 11 C 2.878040 3.438744 2.512326 2.889944 2.561977 12 H 3.624067 4.231137 2.889943 3.043523 2.704731 13 H 2.720488 2.941652 2.561974 2.704729 3.013947 14 C 2.524486 3.080631 3.182645 4.058810 3.313423 15 H 3.449277 4.019473 4.130800 5.069484 4.105613 16 H 2.776605 2.955806 3.584330 4.281096 3.973731 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083122 1.757690 0.000000 9 C 2.524486 3.449277 2.776605 0.000000 10 H 3.080634 4.019476 2.955811 1.075766 0.000000 11 C 3.182640 4.130794 3.584326 1.319508 2.076321 12 H 4.058806 5.069479 4.281093 2.099227 2.427819 13 H 3.313415 4.105604 3.973724 2.093513 3.042115 14 C 1.613961 2.210436 2.203621 1.498430 2.205100 15 H 2.210436 2.523660 2.490539 2.153387 2.444333 16 H 2.203621 2.490539 3.072734 2.145792 3.050113 11 12 13 14 15 11 C 0.000000 12 H 1.074356 0.000000 13 H 1.070579 1.816860 0.000000 14 C 2.465173 3.451564 2.716136 0.000000 15 H 3.345654 4.245704 3.718300 1.083193 0.000000 16 H 2.702963 3.769160 2.555287 1.083122 1.757690 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): 4.5706065 3.8673121 2.4008206 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 230.8109301131 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 0.000194 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.665613967 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= 2.07D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001199338 0.000349614 0.000832033 2 1 -0.000595508 0.000437323 -0.000191825 3 6 -0.022284061 0.000314469 -0.003898496 4 1 -0.003344740 0.000441720 -0.000773587 5 1 -0.000948631 -0.000323102 0.000184396 6 6 0.007271582 -0.000919972 0.001073034 7 1 0.000405837 -0.000074818 -0.000138302 8 1 0.000400924 -0.000225175 0.000091190 9 6 0.001199095 0.000349562 -0.000831921 10 1 0.000595433 0.000437325 0.000191807 11 6 0.022284335 0.000314410 0.003898509 12 1 0.003344752 0.000441744 0.000773541 13 1 0.000948685 -0.000323157 -0.000184383 14 6 -0.007271613 -0.000919975 -0.001073058 15 1 -0.000405843 -0.000074832 0.000138258 16 1 -0.000400907 -0.000225137 -0.000091195 ------------------------------------------------------------------- Cartesian Forces: Max 0.022284335 RMS 0.004928743 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 = 0.000000844 at pt 33 Maximum DWI gradient std dev = 0.005249405 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.14169 # 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 -1.413790 -0.030265 0.288503 2 1 0 -1.861476 0.014632 1.265684 3 6 0 -1.247894 -1.196002 -0.304954 4 1 0 -1.564875 -2.118144 0.146113 5 1 0 -0.810370 -1.279038 -1.278644 6 6 0 -0.768472 1.225634 -0.220312 7 1 0 -1.243478 2.112714 0.181240 8 1 0 -0.810063 1.277120 -1.301571 9 6 0 1.413792 -0.030251 -0.288503 10 1 0 1.861481 0.014649 -1.265683 11 6 0 1.247902 -1.195988 0.304956 12 1 0 1.564891 -2.118129 -0.146108 13 1 0 0.810376 -1.279024 1.278645 14 6 0 0.768462 1.225643 0.220310 15 1 0 1.243458 2.112727 -0.181243 16 1 0 0.810052 1.277131 1.301569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.318581 2.075819 0.000000 4 H 2.098175 2.426962 1.074376 0.000000 5 H 2.092725 3.041712 1.070698 1.817501 0.000000 6 C 1.500869 2.206664 2.470087 3.456787 2.719413 7 H 2.152410 2.441288 3.344250 4.243193 3.717906 8 H 2.145246 3.047974 2.702087 3.767406 2.556261 9 C 2.885854 3.625588 2.905825 3.663420 2.736192 10 H 3.625591 4.502025 3.472303 4.275732 2.968599 11 C 2.905819 3.472295 2.569239 2.964341 2.598302 12 H 3.663414 4.275724 2.964340 3.143379 2.761988 13 H 2.736183 2.968587 2.598299 2.761986 3.027630 14 C 2.518765 3.078300 3.194677 4.078097 3.318584 15 H 3.445873 4.016991 4.143649 5.088631 4.114191 16 H 2.771473 2.955039 3.596171 4.301540 3.977093 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756358 0.000000 9 C 2.518764 3.445872 2.771473 0.000000 10 H 3.078302 4.016993 2.955042 1.075789 0.000000 11 C 3.194672 4.143644 3.596167 1.318581 2.075820 12 H 4.078093 5.088626 4.301537 2.098176 2.426964 13 H 3.318576 4.114183 3.977086 2.092725 3.041712 14 C 1.598848 2.199164 2.193288 1.500869 2.206665 15 H 2.199164 2.513214 2.484014 2.152411 2.441289 16 H 2.193288 2.484013 3.066124 2.145245 3.047974 11 12 13 14 15 11 C 0.000000 12 H 1.074376 0.000000 13 H 1.070698 1.817501 0.000000 14 C 2.470086 3.456786 2.719409 0.000000 15 H 3.344249 4.243194 3.717904 1.083413 0.000000 16 H 2.702086 3.767405 2.556258 1.083283 1.756358 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): 4.5762517 3.8100244 2.3808383 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 230.4024075773 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000091 0.000000 Rot= 1.000000 0.000000 0.000176 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.668866586 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= 6.52D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 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 -0.002012960 0.000435645 0.000525042 2 1 -0.000539241 0.000412438 -0.000164200 3 6 -0.019753161 0.000482868 -0.003097271 4 1 -0.002993587 0.000511514 -0.000668237 5 1 -0.001027305 -0.000320674 0.000109271 6 6 0.004238436 -0.001199687 0.000271052 7 1 0.000234026 -0.000068406 -0.000181023 8 1 0.000275455 -0.000253660 0.000019004 9 6 0.002012774 0.000435598 -0.000524956 10 1 0.000539185 0.000412440 0.000164186 11 6 0.019753386 0.000482839 0.003097279 12 1 0.002993599 0.000511536 0.000668203 13 1 0.001027347 -0.000320712 -0.000109262 14 6 -0.004238479 -0.001199691 -0.000271072 15 1 -0.000234031 -0.000068416 0.000180991 16 1 -0.000275445 -0.000253632 -0.000019008 ------------------------------------------------------------------- Cartesian Forces: Max 0.019753386 RMS 0.004260149 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 = 0.000000103 at pt 78 Maximum DWI gradient std dev = 0.005697761 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 = 3.45575 # 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 -1.417354 -0.029400 0.289143 2 1 0 -1.871009 0.021665 1.263294 3 6 0 -1.276272 -1.195130 -0.309239 4 1 0 -1.616609 -2.111489 0.136511 5 1 0 -0.828537 -1.284375 -1.277905 6 6 0 -0.763397 1.223689 -0.220298 7 1 0 -1.240239 2.111631 0.177633 8 1 0 -0.805907 1.272326 -1.301771 9 6 0 1.417356 -0.029386 -0.289143 10 1 0 1.871013 0.021681 -1.263293 11 6 0 1.276280 -1.195116 0.309241 12 1 0 1.616625 -2.111473 -0.136506 13 1 0 0.828544 -1.284362 1.277906 14 6 0 0.763387 1.223698 0.220296 15 1 0 1.240219 2.111644 -0.177636 16 1 0 0.805897 1.272337 1.301768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317912 2.075371 0.000000 4 H 2.097163 2.425841 1.074354 0.000000 5 H 2.092202 3.041411 1.070862 1.818171 0.000000 6 C 1.502472 2.207422 2.474194 3.461025 2.722712 7 H 2.151237 2.438133 3.342605 4.240057 3.717654 8 H 2.144613 3.046006 2.700870 3.765115 2.556912 9 C 2.893095 3.636758 2.935131 3.704224 2.756208 10 H 3.636760 4.515127 3.506601 4.321270 2.998928 11 C 2.935126 3.506594 2.626412 3.039470 2.637661 12 H 3.704218 4.321262 3.039469 3.244740 2.822357 13 H 2.756200 2.998917 2.637658 2.822356 3.045995 14 C 2.516073 3.077786 3.208012 4.098154 3.327050 15 H 3.444510 4.015474 4.157499 5.108327 4.125929 16 H 2.768171 2.954908 3.608207 4.321647 3.982821 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083400 1.755481 0.000000 9 C 2.516073 3.444509 2.768171 0.000000 10 H 3.077788 4.015476 2.954911 1.075816 0.000000 11 C 3.208008 4.157495 3.608203 1.317912 2.075371 12 H 4.098150 5.108323 4.321643 2.097163 2.425842 13 H 3.327043 4.125922 3.982815 2.092202 3.041412 14 C 1.589086 2.191977 2.186718 1.502472 2.207423 15 H 2.191977 2.505771 2.480880 2.151237 2.438134 16 H 2.186718 2.480880 3.062079 2.144613 3.046006 11 12 13 14 15 11 C 0.000000 12 H 1.074354 0.000000 13 H 1.070862 1.818171 0.000000 14 C 2.474193 3.461024 2.722710 0.000000 15 H 3.342605 4.240058 3.717652 1.083590 0.000000 16 H 2.700869 3.765114 2.556910 1.083400 1.755481 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): 4.5841853 3.7462710 2.3587015 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 229.9227331433 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:\Computational\Tutorial\Chair Boat\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.671717813 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.002641675 0.000473619 0.000284188 2 1 -0.000483874 0.000379108 -0.000133748 3 6 -0.017445383 0.000591103 -0.002408039 4 1 -0.002600276 0.000526828 -0.000548442 5 1 -0.001045033 -0.000294313 0.000057273 6 6 0.002511233 -0.001348082 -0.000214243 7 1 0.000139749 -0.000060728 -0.000212748 8 1 0.000203986 -0.000267508 -0.000023618 9 6 0.002641535 0.000473579 -0.000284126 10 1 0.000483834 0.000379109 0.000133739 11 6 0.017445564 0.000591098 0.002408045 12 1 0.002600288 0.000526848 0.000548419 13 1 0.001045066 -0.000294339 -0.000057267 14 6 -0.002511281 -0.001348094 0.000214225 15 1 -0.000139753 -0.000060736 0.000212725 16 1 -0.000203981 -0.000267490 0.000023616 ------------------------------------------------------------------- Cartesian Forces: Max 0.017445564 RMS 0.003736337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006135389 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 3.76994 # 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 -1.422265 -0.028357 0.289523 2 1 0 -1.880664 0.029001 1.261138 3 6 0 -1.304682 -1.193995 -0.313039 4 1 0 -1.667464 -2.103958 0.127967 5 1 0 -0.849209 -1.289814 -1.277679 6 6 0 -0.759865 1.221282 -0.220939 7 1 0 -1.237880 2.110566 0.172992 8 1 0 -0.802171 1.266695 -1.302653 9 6 0 1.422267 -0.028343 -0.289523 10 1 0 1.880668 0.029018 -1.261136 11 6 0 1.304691 -1.193981 0.313041 12 1 0 1.667481 -2.103942 -0.127962 13 1 0 0.849216 -1.289802 1.277680 14 6 0 0.759855 1.221291 0.220937 15 1 0 1.237860 2.110578 -0.172996 16 1 0 0.802161 1.266706 1.302650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.317430 2.074972 0.000000 4 H 2.096269 2.424674 1.074304 0.000000 5 H 2.091839 3.041178 1.071059 1.818849 0.000000 6 C 1.503643 2.207776 2.477675 3.464490 2.725855 7 H 2.150015 2.435189 3.340780 4.236600 3.717270 8 H 2.143991 3.044348 2.699416 3.762540 2.557064 9 C 2.902870 3.649272 2.965729 3.745519 2.779813 10 H 3.649274 4.528740 3.541342 4.366742 3.031801 11 C 2.965725 3.541336 2.683432 3.113843 2.679339 12 H 3.745514 4.366735 3.113841 3.344751 2.884160 13 H 2.779806 3.031792 2.679337 2.884158 3.068306 14 C 2.515545 3.078297 3.221964 4.117984 3.337751 15 H 3.444595 4.014336 4.171851 5.127748 4.139910 16 H 2.766167 2.954858 3.619985 4.340542 3.990102 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083492 1.754847 0.000000 9 C 2.515544 3.444594 2.766167 0.000000 10 H 3.078298 4.014338 2.954860 1.075850 0.000000 11 C 3.221960 4.171847 3.619981 1.317430 2.074972 12 H 4.117981 5.127745 4.340538 2.096269 2.424675 13 H 3.337745 4.139904 3.990097 2.091839 3.041178 14 C 1.582657 2.187248 2.182501 1.503643 2.207777 15 H 2.187248 2.499799 2.479918 2.150016 2.435189 16 H 2.182501 2.479918 3.059654 2.143991 3.044348 11 12 13 14 15 11 C 0.000000 12 H 1.074304 0.000000 13 H 1.071058 1.818849 0.000000 14 C 2.477674 3.464489 2.725853 0.000000 15 H 3.340780 4.236600 3.717269 1.083746 0.000000 16 H 2.699416 3.762539 2.557063 1.083492 1.754847 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): 4.5942375 3.6787904 2.3352202 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 229.3992188316 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.674228538 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= 3.89D-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 -0.003011712 0.000500175 0.000108626 2 1 -0.000429041 0.000347080 -0.000106407 3 6 -0.015368824 0.000660366 -0.001839168 4 1 -0.002223445 0.000506027 -0.000432382 5 1 -0.001021223 -0.000258498 0.000024399 6 6 0.001603402 -0.001429239 -0.000502508 7 1 0.000098674 -0.000053005 -0.000235090 8 1 0.000172411 -0.000272888 -0.000047778 9 6 0.003011607 0.000500142 -0.000108583 10 1 0.000429013 0.000347081 0.000106401 11 6 0.015368969 0.000660379 0.001839173 12 1 0.002223457 0.000506045 0.000432367 13 1 0.001021248 -0.000258516 -0.000024395 14 6 -0.001603450 -0.001429260 0.000502492 15 1 -0.000098677 -0.000053012 0.000235075 16 1 -0.000172409 -0.000272878 0.000047777 ------------------------------------------------------------------- Cartesian Forces: Max 0.015368969 RMS 0.003299035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006334027 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.08421 # 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 -0.027128 0.289673 2 1 0 -1.890283 0.036651 1.259239 3 6 0 -1.333033 -1.192621 -0.316346 4 1 0 -1.716803 -2.095815 0.120641 5 1 0 -0.871908 -1.295180 -1.277844 6 6 0 -0.757177 1.218432 -0.222125 7 1 0 -1.235820 2.109544 0.167284 8 1 0 -0.798354 1.260235 -1.304107 9 6 0 1.428314 -0.027114 -0.289673 10 1 0 1.890286 0.036667 -1.259238 11 6 0 1.333042 -1.192607 0.316347 12 1 0 1.716820 -2.095799 -0.120637 13 1 0 0.871916 -1.295168 1.277845 14 6 0 0.757167 1.218440 0.222123 15 1 0 1.235800 2.109557 -0.167288 16 1 0 0.798343 1.260246 1.304105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317085 2.074634 0.000000 4 H 2.095535 2.423615 1.074242 0.000000 5 H 2.091567 3.040995 1.071276 1.819512 0.000000 6 C 1.504586 2.207935 2.480658 3.467363 2.728727 7 H 2.148814 2.432607 3.338809 4.233033 3.716581 8 H 2.143429 3.043060 2.697788 3.759858 2.556608 9 C 2.914782 3.662824 2.997358 3.786772 2.806331 10 H 3.662826 4.542624 3.576308 4.411648 3.066574 11 C 2.997354 3.576303 2.740119 3.186791 2.722824 12 H 3.786768 4.411643 3.186790 3.442090 2.946460 13 H 2.806325 3.066566 2.722821 2.946459 3.093940 14 C 2.516411 3.079161 3.236063 4.137042 3.349936 15 H 3.445538 4.013018 4.186347 5.146447 4.155478 16 H 2.764851 2.954304 3.631141 4.357716 3.998300 6 7 8 9 10 6 C 0.000000 7 H 1.083891 0.000000 8 H 1.083572 1.754336 0.000000 9 C 2.516410 3.445537 2.764850 0.000000 10 H 3.079162 4.013019 2.954305 1.075892 0.000000 11 C 3.236059 4.186344 3.631137 1.317085 2.074634 12 H 4.137038 5.146444 4.357713 2.095535 2.423616 13 H 3.349931 4.155473 3.998295 2.091567 3.040995 14 C 1.578162 2.183820 2.179626 1.504586 2.207935 15 H 2.183820 2.494162 2.480219 2.148814 2.432607 16 H 2.179626 2.480219 3.058139 2.143429 3.043060 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.071276 1.819512 0.000000 14 C 2.480657 3.467362 2.728725 0.000000 15 H 3.338809 4.233033 3.716581 1.083891 0.000000 16 H 2.697788 3.759857 2.556608 1.083572 1.754336 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): 4.6063270 3.6096240 2.3110487 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 228.8546492418 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.676442173 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 -0.003138085 0.000520946 -0.000014185 2 1 -0.000373047 0.000318578 -0.000083592 3 6 -0.013511652 0.000703530 -0.001378422 4 1 -0.001888527 0.000468640 -0.000329555 5 1 -0.000972998 -0.000222255 0.000004742 6 6 0.001128382 -0.001467773 -0.000691050 7 1 0.000083140 -0.000046884 -0.000252395 8 1 0.000162590 -0.000274771 -0.000062406 9 6 0.003138006 0.000520921 0.000014212 10 1 0.000373028 0.000318579 0.000083588 11 6 0.013511767 0.000703556 0.001378428 12 1 0.001888537 0.000468656 0.000329546 13 1 0.000973018 -0.000222266 -0.000004740 14 6 -0.001128426 -0.001467801 0.000691037 15 1 -0.000083141 -0.000046889 0.000252386 16 1 -0.000162590 -0.000274767 0.000062405 ------------------------------------------------------------------- Cartesian Forces: Max 0.013511767 RMS 0.002917638 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 = 0.006343481 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.39852 # 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 -1.435231 -0.025702 0.289623 2 1 0 -1.899650 0.044647 1.257616 3 6 0 -1.361277 -1.191021 -0.319170 4 1 0 -1.764438 -2.087216 0.114596 5 1 0 -0.896305 -1.300405 -1.278315 6 6 0 -0.754927 1.215150 -0.223832 7 1 0 -1.233771 2.108566 0.160402 8 1 0 -0.794108 1.252885 -1.306111 9 6 0 1.435232 -0.025688 -0.289623 10 1 0 1.899653 0.044663 -1.257614 11 6 0 1.361286 -1.191007 0.319172 12 1 0 1.764455 -2.087200 -0.114592 13 1 0 0.896313 -1.300393 1.278316 14 6 0 0.754917 1.215159 0.223830 15 1 0 1.233751 2.108579 -0.160407 16 1 0 0.794098 1.252896 1.306108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316840 2.074361 0.000000 4 H 2.094959 2.422729 1.074177 0.000000 5 H 2.091349 3.040857 1.071505 1.820145 0.000000 6 C 1.505378 2.207976 2.483226 3.469765 2.731289 7 H 2.147646 2.430440 3.336694 4.229456 3.715492 8 H 2.142939 3.042163 2.695999 3.757156 2.555486 9 C 2.928324 3.677001 3.029743 3.827686 2.835222 10 H 3.677002 4.556434 3.611269 4.455720 3.102744 11 C 3.029739 3.611264 2.796396 3.258097 2.767788 12 H 3.827683 4.455715 3.258096 3.536328 3.008811 13 H 2.835216 3.102736 2.767786 3.008809 3.122474 14 C 2.518096 3.079860 3.250051 4.155089 3.363188 15 H 3.446903 4.011085 4.200802 5.164248 4.172293 16 H 2.763686 2.952710 3.641415 4.372889 4.007001 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083645 1.753897 0.000000 9 C 2.518096 3.446903 2.763685 0.000000 10 H 3.079861 4.011086 2.952711 1.075938 0.000000 11 C 3.250048 4.200799 3.641412 1.316840 2.074361 12 H 4.155086 5.164246 4.372886 2.094959 2.422729 13 H 3.363184 4.172289 4.006996 2.091349 3.040857 14 C 1.574811 2.181072 2.177526 1.505378 2.207976 15 H 2.181073 2.488289 2.481343 2.147647 2.430440 16 H 2.177526 2.481343 3.057137 2.142939 3.042163 11 12 13 14 15 11 C 0.000000 12 H 1.074177 0.000000 13 H 1.071505 1.820145 0.000000 14 C 2.483226 3.469765 2.731288 0.000000 15 H 3.336694 4.229456 3.715492 1.084029 0.000000 16 H 2.695999 3.757156 2.555486 1.083645 1.753897 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): 4.6203846 3.5401625 2.2866625 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 228.3050321735 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.678393538 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 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.22D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003075684 0.000531997 -0.000098867 2 1 -0.000315299 0.000292619 -0.000064572 3 6 -0.011858025 0.000726106 -0.001009053 4 1 -0.001600414 0.000426441 -0.000242474 5 1 -0.000912880 -0.000189464 -0.000006740 6 6 0.000866809 -0.001469478 -0.000831515 7 1 0.000076439 -0.000042894 -0.000267460 8 1 0.000162603 -0.000275322 -0.000071941 9 6 0.003075624 0.000531978 0.000098883 10 1 0.000315285 0.000292620 0.000064569 11 6 0.011858115 0.000726141 0.001009059 12 1 0.001600422 0.000426456 0.000242469 13 1 0.000912894 -0.000189470 0.000006742 14 6 -0.000866848 -0.001469510 0.000831505 15 1 -0.000076440 -0.000042898 0.000267455 16 1 -0.000162604 -0.000275322 0.000071940 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858115 RMS 0.002578445 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 = 0.006288517 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.71284 # 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 -1.442750 -0.024075 0.289396 2 1 0 -1.908499 0.053004 1.256292 3 6 0 -1.389391 -1.189207 -0.321531 4 1 0 -1.810375 -2.078248 0.109860 5 1 0 -0.922204 -1.305481 -1.279049 6 6 0 -0.752887 1.211460 -0.226089 7 1 0 -1.231645 2.107621 0.152192 8 1 0 -0.789200 1.244554 -1.308686 9 6 0 1.442751 -0.024062 -0.289396 10 1 0 1.908502 0.053021 -1.256291 11 6 0 1.389401 -1.189193 0.321533 12 1 0 1.810392 -2.078231 -0.109856 13 1 0 0.922213 -1.305469 1.279050 14 6 0 0.752876 1.211468 0.226086 15 1 0 1.231625 2.107633 -0.152196 16 1 0 0.789189 1.244566 1.308684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316667 2.074148 0.000000 4 H 2.094518 2.422018 1.074113 0.000000 5 H 2.091169 3.040759 1.071738 1.820737 0.000000 6 C 1.506048 2.207920 2.485447 3.471789 2.733566 7 H 2.146513 2.428707 3.334422 4.225898 3.713955 8 H 2.142526 3.041666 2.694048 3.754475 2.553673 9 C 2.942977 3.691337 3.062618 3.868063 2.866088 10 H 3.691338 4.569745 3.645957 4.498746 3.139895 11 C 3.062615 3.645953 2.852231 3.327730 2.814055 12 H 3.868060 4.498742 3.327730 3.627427 3.071032 13 H 2.866083 3.139888 2.814053 3.071031 3.153688 14 C 2.520188 3.079981 3.263807 4.172049 3.377330 15 H 3.448401 4.008206 4.215158 5.181123 4.190242 16 H 2.762236 2.949591 3.650625 4.385887 4.015964 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083712 1.753512 0.000000 9 C 2.520188 3.448400 2.762235 0.000000 10 H 3.079982 4.008207 2.949592 1.075988 0.000000 11 C 3.263804 4.215156 3.650622 1.316667 2.074148 12 H 4.172047 5.181121 4.385884 2.094518 2.422018 13 H 3.377326 4.190238 4.015960 2.091169 3.040759 14 C 1.572191 2.178733 2.175918 1.506048 2.207920 15 H 2.178733 2.482006 2.483165 2.146513 2.428707 16 H 2.175918 2.483165 3.056458 2.142526 3.041666 11 12 13 14 15 11 C 0.000000 12 H 1.074113 0.000000 13 H 1.071738 1.820737 0.000000 14 C 2.485446 3.471789 2.733565 0.000000 15 H 3.334422 4.225899 3.713956 1.084163 0.000000 16 H 2.694049 3.754476 2.553674 1.083712 1.753512 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): 4.6363014 3.4713461 2.2623973 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 227.7608374350 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000121 0.000000 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.680112625 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 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.002884918 0.000530151 -0.000157944 2 1 -0.000256651 0.000267891 -0.000048484 3 6 -0.010391298 0.000731848 -0.000715526 4 1 -0.001355388 0.000384700 -0.000170249 5 1 -0.000848871 -0.000160972 -0.000013392 6 6 0.000712820 -0.001438005 -0.000943741 7 1 0.000071715 -0.000040911 -0.000280811 8 1 0.000166237 -0.000274703 -0.000077809 9 6 0.002884872 0.000530137 0.000157951 10 1 0.000256641 0.000267892 0.000048482 11 6 0.010391369 0.000731890 0.000715532 12 1 0.001355395 0.000384713 0.000170247 13 1 0.000848882 -0.000160974 0.000013393 14 6 -0.000712851 -0.001438037 0.000943733 15 1 -0.000071716 -0.000040915 0.000280809 16 1 -0.000166239 -0.000274705 0.000077809 ------------------------------------------------------------------- Cartesian Forces: Max 0.010391369 RMS 0.002275030 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 = 0.006258147 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 = 5.02716 # 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 -1.450620 -0.022254 0.289006 2 1 0 -1.916535 0.061709 1.255307 3 6 0 -1.417359 -1.187189 -0.323454 4 1 0 -1.854672 -2.068963 0.106453 5 1 0 -0.949507 -1.310417 -1.280036 6 6 0 -0.750922 1.207391 -0.228937 7 1 0 -1.229448 2.106693 0.142494 8 1 0 -0.783463 1.235159 -1.311868 9 6 0 1.450621 -0.022240 -0.289006 10 1 0 1.916537 0.061726 -1.255306 11 6 0 1.417369 -1.187175 0.323456 12 1 0 1.854689 -2.068945 -0.106449 13 1 0 0.949516 -1.310405 1.280037 14 6 0 0.750911 1.207399 0.228935 15 1 0 1.229428 2.106705 -0.142498 16 1 0 0.783452 1.235170 1.311866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073983 0.000000 4 H 2.094182 2.421457 1.074052 0.000000 5 H 2.091021 3.040697 1.071971 1.821282 0.000000 6 C 1.506609 2.207764 2.487385 3.473506 2.735617 7 H 2.145413 2.427427 3.331977 4.222358 3.711953 8 H 2.142191 3.041582 2.691943 3.751845 2.551184 9 C 2.958258 3.705359 3.095739 3.907738 2.898647 10 H 3.705360 4.582097 3.680081 4.540510 3.177671 11 C 3.095737 3.680078 2.907607 3.395717 2.861551 12 H 3.907736 4.540507 3.395716 3.715466 3.133080 13 H 2.898642 3.177665 2.861549 3.133078 3.187517 14 C 2.522378 3.079174 3.277283 4.187913 3.392317 15 H 3.449829 4.004117 4.229417 5.197100 4.209332 16 H 2.760151 2.944510 3.658642 4.396591 4.025061 6 7 8 9 10 6 C 0.000000 7 H 1.084293 0.000000 8 H 1.083775 1.753180 0.000000 9 C 2.522378 3.449829 2.760151 0.000000 10 H 3.079175 4.004117 2.944511 1.076041 0.000000 11 C 3.277280 4.229415 3.658640 1.316543 2.073983 12 H 4.187910 5.197098 4.396588 2.094182 2.421457 13 H 3.392314 4.209329 4.025057 2.091021 3.040697 14 C 1.570079 2.176700 2.174661 1.506609 2.207764 15 H 2.176700 2.475337 2.485709 2.145413 2.427426 16 H 2.174661 2.485709 3.056011 2.142191 3.041582 11 12 13 14 15 11 C 0.000000 12 H 1.074052 0.000000 13 H 1.071971 1.821282 0.000000 14 C 2.487385 3.473506 2.735617 0.000000 15 H 3.331978 4.222358 3.711954 1.084293 0.000000 16 H 2.691943 3.751846 2.551185 1.083775 1.753180 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): 4.6539312 3.4038295 2.2384949 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 227.2289518182 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:\Computational\Tutorial\Chair Boat\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.681626056 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.002617495 0.000514916 -0.000200364 2 1 -0.000198942 0.000243596 -0.000035028 3 6 -0.009094373 0.000724987 -0.000484913 4 1 -0.001147628 0.000345413 -0.000111139 5 1 -0.000785430 -0.000136290 -0.000017015 6 6 0.000616899 -0.001379580 -0.001032042 7 1 0.000067218 -0.000040748 -0.000291609 8 1 0.000170294 -0.000272301 -0.000080079 9 6 0.002617459 0.000514907 0.000200366 10 1 0.000198934 0.000243597 0.000035026 11 6 0.009094427 0.000725032 0.000484919 12 1 0.001147633 0.000345424 0.000111139 13 1 0.000785439 -0.000136289 0.000017016 14 6 -0.000616923 -0.001379609 0.001032037 15 1 -0.000067219 -0.000040751 0.000291609 16 1 -0.000170295 -0.000272304 0.000080079 ------------------------------------------------------------------- Cartesian Forces: Max 0.009094427 RMS 0.002003744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006314771 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.34149 # 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 -1.458620 -0.020252 0.288457 2 1 0 -1.923471 0.070718 1.254698 3 6 0 -1.445166 -1.184977 -0.324964 4 1 0 -1.897394 -2.059396 0.104387 5 1 0 -0.978167 -1.315221 -1.281289 6 6 0 -0.748942 1.202982 -0.232417 7 1 0 -1.227210 2.105765 0.131185 8 1 0 -0.776784 1.224643 -1.315679 9 6 0 1.458621 -0.020239 -0.288456 10 1 0 1.923473 0.070735 -1.254696 11 6 0 1.445176 -1.184963 0.324966 12 1 0 1.897412 -2.059378 -0.104383 13 1 0 0.978176 -1.315209 1.281291 14 6 0 0.748931 1.202990 0.232415 15 1 0 1.227191 2.105777 -0.131190 16 1 0 0.776773 1.224654 1.315676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316453 2.073855 0.000000 4 H 2.093923 2.421008 1.073993 0.000000 5 H 2.090904 3.040667 1.072199 1.821778 0.000000 6 C 1.507068 2.207499 2.489104 3.474981 2.737521 7 H 2.144350 2.426618 3.329349 4.218819 3.709482 8 H 2.141942 3.041918 2.689706 3.749302 2.548067 9 C 2.973738 3.718620 3.128885 3.946559 2.932683 10 H 3.718622 4.593042 3.713346 4.580785 3.215757 11 C 3.128883 3.713343 2.962513 3.462089 2.910260 12 H 3.946556 4.580781 3.462089 3.800545 3.194970 13 H 2.932679 3.215751 2.910258 3.194968 3.223987 14 C 2.524429 3.077147 3.290459 4.202689 3.408160 15 H 3.451041 3.998602 4.243595 5.212216 4.229605 16 H 2.757164 2.937108 3.665383 4.404927 4.034230 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083836 1.752905 0.000000 9 C 2.524429 3.451040 2.757163 0.000000 10 H 3.077148 3.998602 2.937109 1.076096 0.000000 11 C 3.290457 4.243594 3.665381 1.316453 2.073855 12 H 4.202687 5.212215 4.404924 2.093923 2.421009 13 H 3.408157 4.229603 4.034226 2.090904 3.040667 14 C 1.568341 2.174945 2.173676 1.507068 2.207499 15 H 2.174945 2.468385 2.489041 2.144350 2.426618 16 H 2.173677 2.489041 3.055744 2.141942 3.041918 11 12 13 14 15 11 C 0.000000 12 H 1.073993 0.000000 13 H 1.072199 1.821778 0.000000 14 C 2.489104 3.474980 2.737521 0.000000 15 H 3.329349 4.218819 3.709482 1.084419 0.000000 16 H 2.689707 3.749303 2.548068 1.083836 1.752905 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): 4.6731180 3.3380774 2.2151358 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 226.7141341684 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.682957744 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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002313637 0.000487418 -0.000231447 2 1 -0.000144404 0.000219400 -0.000024372 3 6 -0.007950242 0.000709865 -0.000306936 4 1 -0.000971615 0.000309336 -0.000063678 5 1 -0.000724574 -0.000114544 -0.000018346 6 6 0.000553817 -0.001301768 -0.001094740 7 1 0.000063038 -0.000042278 -0.000298584 8 1 0.000172885 -0.000267440 -0.000078448 9 6 0.002313609 0.000487412 0.000231445 10 1 0.000144398 0.000219400 0.000024370 11 6 0.007950283 0.000709911 0.000306940 12 1 0.000971619 0.000309346 0.000063678 13 1 0.000724581 -0.000114542 0.000018347 14 6 -0.000553833 -0.001301793 0.001094737 15 1 -0.000063038 -0.000042281 0.000298584 16 1 -0.000172886 -0.000267444 0.000078448 ------------------------------------------------------------------- Cartesian Forces: Max 0.007950283 RMS 0.001761899 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 = 0.006526494 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.65582 # 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 -1.466564 -0.018092 0.287750 2 1 0 -1.929066 0.079964 1.254490 3 6 0 -1.472794 -1.182577 -0.326095 4 1 0 -1.938606 -2.049574 0.103646 5 1 0 -1.008153 -1.319883 -1.282829 6 6 0 -0.746886 1.198269 -0.236544 7 1 0 -1.224960 2.104814 0.118212 8 1 0 -0.769103 1.212992 -1.320110 9 6 0 1.466565 -0.018078 -0.287749 10 1 0 1.929067 0.079981 -1.254489 11 6 0 1.472804 -1.182562 0.326097 12 1 0 1.938624 -2.049556 -0.103642 13 1 0 1.008162 -1.319871 1.282830 14 6 0 0.746875 1.198277 0.236542 15 1 0 1.224940 2.104826 -0.118216 16 1 0 0.769092 1.213003 1.320108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316385 2.073751 0.000000 4 H 2.093714 2.420633 1.073938 0.000000 5 H 2.090818 3.040664 1.072420 1.822225 0.000000 6 C 1.507433 2.207111 2.490661 3.476264 2.739355 7 H 2.143326 2.426296 3.326525 4.215263 3.706544 8 H 2.141782 3.042668 2.687377 3.746886 2.544404 9 C 2.989054 3.730740 3.161860 3.984389 2.968014 10 H 3.730741 4.602191 3.745481 4.619354 3.253872 11 C 3.161858 3.745478 3.016936 3.526885 2.960177 12 H 3.984387 4.619351 3.526885 3.882768 3.256747 13 H 2.968010 3.253867 2.960175 3.256745 3.263148 14 C 2.526161 3.073679 3.303326 4.216398 3.424871 15 H 3.451924 3.991508 4.257699 5.226498 4.251077 16 H 2.753092 2.927138 3.670809 4.410875 4.043438 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083894 1.752690 0.000000 9 C 2.526161 3.451924 2.753092 0.000000 10 H 3.073680 3.991509 2.927139 1.076155 0.000000 11 C 3.303324 4.257698 3.670807 1.316385 2.073751 12 H 4.216396 5.226497 4.410873 2.093714 2.420633 13 H 3.424869 4.251075 4.043435 2.090818 3.040664 14 C 1.566887 2.173464 2.172918 1.507433 2.207111 15 H 2.173464 2.461281 2.493216 2.143326 2.426296 16 H 2.172918 2.493216 3.055617 2.141782 3.042668 11 12 13 14 15 11 C 0.000000 12 H 1.073938 0.000000 13 H 1.072420 1.822225 0.000000 14 C 2.490661 3.476264 2.739355 0.000000 15 H 3.326525 4.215263 3.706545 1.084541 0.000000 16 H 2.687377 3.746886 2.544405 1.083894 1.752690 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): 4.6937217 3.2744086 2.1924526 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 226.2197403311 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000074 0.000000 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.684129133 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 3.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002003216 0.000449312 -0.000253724 2 1 -0.000095189 0.000195244 -0.000016841 3 6 -0.006942555 0.000690102 -0.000173530 4 1 -0.000822632 0.000276791 -0.000026856 5 1 -0.000666824 -0.000094901 -0.000017579 6 6 0.000508836 -0.001211630 -0.001128566 7 1 0.000059623 -0.000045331 -0.000300524 8 1 0.000172746 -0.000259600 -0.000072746 9 6 0.002003193 0.000449309 0.000253720 10 1 0.000095183 0.000195244 0.000016839 11 6 0.006942585 0.000690147 0.000173534 12 1 0.000822634 0.000276799 0.000026856 13 1 0.000666829 -0.000094898 0.000017579 14 6 -0.000508846 -0.001211652 0.001128566 15 1 -0.000059623 -0.000045333 0.000300525 16 1 -0.000172746 -0.000259604 0.000072746 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942585 RMS 0.001547031 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 = 0.006988196 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.97015 # 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 -1.474308 -0.015802 0.286886 2 1 0 -1.933158 0.089356 1.254689 3 6 0 -1.500229 -1.179987 -0.326892 4 1 0 -1.978383 -2.039514 0.104169 5 1 0 -1.039418 -1.324372 -1.284673 6 6 0 -0.744715 1.193289 -0.241300 7 1 0 -1.222707 2.103806 0.103611 8 1 0 -0.760428 1.200243 -1.325112 9 6 0 1.474309 -0.015788 -0.286885 10 1 0 1.933160 0.089372 -1.254688 11 6 0 1.500239 -1.179972 0.326894 12 1 0 1.978401 -2.039496 -0.104165 13 1 0 1.039428 -1.324360 1.284674 14 6 0 0.744704 1.193297 0.241297 15 1 0 1.222687 2.103818 -0.103616 16 1 0 0.760418 1.200254 1.325110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073658 0.000000 4 H 2.093535 2.420295 1.073887 0.000000 5 H 2.090761 3.040684 1.072631 1.822626 0.000000 6 C 1.507709 2.206592 2.492101 3.477399 2.741184 7 H 2.142343 2.426465 3.323500 4.211669 3.703152 8 H 2.141711 3.043803 2.685003 3.744634 2.540305 9 C 3.003924 3.741436 3.194501 4.021129 3.004463 10 H 3.741437 4.609272 3.776273 4.656052 3.291776 11 C 3.194500 3.776270 3.070871 3.590158 3.011288 12 H 4.021127 4.656049 3.590158 3.962265 3.318469 13 H 3.004459 3.291771 3.011287 3.318467 3.305018 14 C 2.527452 3.068647 3.315877 4.229075 3.442431 15 H 3.452400 3.982764 4.271710 5.239965 4.273699 16 H 2.747854 2.914516 3.674940 4.414501 4.052667 6 7 8 9 10 6 C 0.000000 7 H 1.084658 0.000000 8 H 1.083948 1.752535 0.000000 9 C 2.527452 3.452400 2.747854 0.000000 10 H 3.068648 3.982765 2.914517 1.076218 0.000000 11 C 3.315876 4.271708 3.674938 1.316329 2.073658 12 H 4.229074 5.239964 4.414500 2.093535 2.420295 13 H 3.442429 4.273697 4.052664 2.090761 3.040684 14 C 1.565653 2.172255 2.172351 1.507709 2.206592 15 H 2.172255 2.454158 2.498249 2.142343 2.426465 16 H 2.172351 2.498249 3.055593 2.141711 3.043803 11 12 13 14 15 11 C 0.000000 12 H 1.073887 0.000000 13 H 1.072631 1.822626 0.000000 14 C 2.492101 3.477399 2.741184 0.000000 15 H 3.323500 4.211669 3.703152 1.084658 0.000000 16 H 2.685004 3.744635 2.540306 1.083948 1.752535 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): 4.7156363 3.2130060 2.1705307 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 225.7479048967 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:\Computational\Tutorial\Chair Boat\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.685159206 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= 2.21D-12 1.91D-07. 23 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= 2.50D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001707349 0.000402318 -0.000268072 2 1 -0.000053023 0.000171204 -0.000012605 3 6 -0.006055825 0.000668193 -0.000078234 4 1 -0.000696656 0.000247865 0.000000091 5 1 -0.000611913 -0.000076736 -0.000014808 6 6 0.000472387 -0.001114845 -0.001130721 7 1 0.000057245 -0.000049573 -0.000296478 8 1 0.000169036 -0.000248441 -0.000063194 9 6 0.001707331 0.000402316 0.000268067 10 1 0.000053019 0.000171204 0.000012603 11 6 0.006055846 0.000668237 0.000078237 12 1 0.000696657 0.000247872 -0.000000091 13 1 0.000611917 -0.000076732 0.000014808 14 6 -0.000472391 -0.001114862 0.001130722 15 1 -0.000057244 -0.000049575 0.000296479 16 1 -0.000169035 -0.000248445 0.000063194 ------------------------------------------------------------------- Cartesian Forces: Max 0.006055846 RMS 0.001356567 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 = 0.007811441 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.28448 # 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 -1.481758 -0.013421 0.285870 2 1 0 -1.935692 0.098783 1.255273 3 6 0 -1.527464 -1.177201 -0.327413 4 1 0 -2.016830 -2.029229 0.105832 5 1 0 -1.071885 -1.328631 -1.286832 6 6 0 -0.742410 1.188072 -0.246624 7 1 0 -1.220443 2.102701 0.087530 8 1 0 -0.750840 1.186492 -1.330590 9 6 0 1.481759 -0.013408 -0.285870 10 1 0 1.935693 0.098799 -1.255272 11 6 0 1.527474 -1.177186 0.327415 12 1 0 2.016848 -2.029210 -0.105829 13 1 0 1.071895 -1.328619 1.286833 14 6 0 0.742399 1.188080 0.246621 15 1 0 1.220423 2.102713 -0.087535 16 1 0 0.750830 1.186502 1.330587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316278 2.073567 0.000000 4 H 2.093369 2.419965 1.073840 0.000000 5 H 2.090733 3.040718 1.072831 1.822984 0.000000 6 C 1.507903 2.205939 2.493462 3.478419 2.743060 7 H 2.141401 2.427116 3.320271 4.208018 3.699322 8 H 2.141722 3.045269 2.682639 3.742579 2.535907 9 C 3.018165 3.750557 3.226695 4.056734 3.041848 10 H 3.750558 4.614158 3.805595 4.690794 3.329276 11 C 3.226694 3.805592 3.124331 3.652008 3.063559 12 H 4.056733 4.690791 3.652009 4.039228 3.380215 13 H 3.041844 3.329272 3.063558 3.380213 3.349559 14 C 2.528244 3.062044 3.328114 4.240783 3.460771 15 H 3.452425 3.972396 4.285588 5.252632 4.297338 16 H 2.741477 2.899345 3.677863 4.415981 4.061904 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.084000 1.752436 0.000000 9 C 2.528244 3.452425 2.741477 0.000000 10 H 3.062045 3.972397 2.899346 1.076284 0.000000 11 C 3.328113 4.285587 3.677862 1.316278 2.073567 12 H 4.240782 5.252631 4.415980 2.093369 2.419965 13 H 3.460769 4.297336 4.061902 2.090733 3.040718 14 C 1.564591 2.171311 2.171948 1.507903 2.205939 15 H 2.171311 2.447136 2.504102 2.141401 2.427116 16 H 2.171948 2.504102 3.055630 2.141722 3.045269 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 H 1.072831 1.822984 0.000000 14 C 2.493462 3.478419 2.743060 0.000000 15 H 3.320272 4.208018 3.699322 1.084768 0.000000 16 H 2.682639 3.742579 2.535908 1.084000 1.752436 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): 4.7387996 3.1539155 2.1494012 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 225.2994483507 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:\Computational\Tutorial\Chair Boat\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.686064398 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 3.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 2.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 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 -0.001439587 0.000348125 -0.000274666 2 1 -0.000019011 0.000147423 -0.000011475 3 6 -0.005275373 0.000645534 -0.000015584 4 1 -0.000590189 0.000222424 0.000017958 5 1 -0.000559244 -0.000059663 -0.000010320 6 6 0.000438032 -0.001015573 -0.001099995 7 1 0.000055849 -0.000054454 -0.000285873 8 1 0.000161311 -0.000233832 -0.000050528 9 6 0.001439571 0.000348125 0.000274661 10 1 0.000019007 0.000147422 0.000011474 11 6 0.005275387 0.000645575 0.000015586 12 1 0.000590189 0.000222430 -0.000017958 13 1 0.000559249 -0.000059658 0.000010321 14 6 -0.000438032 -0.001015586 0.001099997 15 1 -0.000055848 -0.000054455 0.000285874 16 1 -0.000161310 -0.000233835 0.000050528 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275387 RMS 0.001187728 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 = 0.009080783 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 = 6.59882 # 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 -1.488869 -0.010996 0.284715 2 1 0 -1.936718 0.108118 1.256197 3 6 0 -1.554508 -1.174205 -0.327734 4 1 0 -2.054094 -2.018720 0.108444 5 1 0 -1.105451 -1.332581 -1.289311 6 6 0 -0.739973 1.182647 -0.252413 7 1 0 -1.218144 2.101452 0.070227 8 1 0 -0.740497 1.171889 -1.336407 9 6 0 1.488870 -0.010982 -0.284714 10 1 0 1.936719 0.108134 -1.256196 11 6 0 1.554518 -1.174190 0.327736 12 1 0 2.054112 -2.018701 -0.108440 13 1 0 1.105462 -1.332569 1.289313 14 6 0 0.739962 1.182655 0.252411 15 1 0 1.218124 2.101464 -0.070231 16 1 0 0.740486 1.171900 1.336404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316228 2.073469 0.000000 4 H 2.093205 2.419618 1.073798 0.000000 5 H 2.090731 3.040762 1.073017 1.823301 0.000000 6 C 1.508024 2.205157 2.494773 3.479351 2.745014 7 H 2.140498 2.428221 3.316842 4.204294 3.695081 8 H 2.141801 3.046990 2.680335 3.740738 2.531360 9 C 3.031695 3.758091 3.258387 4.091231 3.079990 10 H 3.758092 4.616886 3.833419 4.723594 3.366238 11 C 3.258385 3.833417 3.177370 3.712600 3.116948 12 H 4.091230 4.723592 3.712600 4.113927 3.442101 13 H 3.079987 3.366234 3.116947 3.442099 3.396680 14 C 2.528544 3.053987 3.340052 4.251620 3.479780 15 H 3.451997 3.960540 4.299279 5.264528 4.321785 16 H 2.734103 2.881925 3.679750 4.415611 4.071154 6 7 8 9 10 6 C 0.000000 7 H 1.084872 0.000000 8 H 1.084047 1.752384 0.000000 9 C 2.528544 3.451997 2.734103 0.000000 10 H 3.053988 3.960540 2.881926 1.076353 0.000000 11 C 3.340051 4.299279 3.679749 1.316228 2.073469 12 H 4.251620 5.264527 4.415610 2.093205 2.419618 13 H 3.479779 4.321783 4.071152 2.090731 3.040762 14 C 1.563668 2.170613 2.171685 1.508024 2.205157 15 H 2.170613 2.440314 2.510678 2.140498 2.428220 16 H 2.171685 2.510678 3.055688 2.141801 3.046990 11 12 13 14 15 11 C 0.000000 12 H 1.073798 0.000000 13 H 1.073017 1.823301 0.000000 14 C 2.494773 3.479351 2.745014 0.000000 15 H 3.316843 4.204294 3.695082 1.084872 0.000000 16 H 2.680335 3.740738 2.531360 1.084047 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631981 3.0970458 2.1290367 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 224.8737538580 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.686858568 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 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001206865 0.000288342 -0.000273586 2 1 0.000006546 0.000124051 -0.000012824 3 6 -0.004587279 0.000622744 0.000019349 4 1 -0.000500056 0.000200085 0.000027778 5 1 -0.000508289 -0.000043469 -0.000004715 6 6 0.000401566 -0.000916674 -0.001037513 7 1 0.000055074 -0.000059215 -0.000268621 8 1 0.000149562 -0.000215880 -0.000035958 9 6 0.001206853 0.000288343 0.000273581 10 1 -0.000006550 0.000124050 0.000012823 11 6 0.004587289 0.000622783 -0.000019347 12 1 0.000500055 0.000200090 -0.000027778 13 1 0.000508292 -0.000043464 0.000004715 14 6 -0.000401565 -0.000916685 0.001037515 15 1 -0.000055074 -0.000059216 0.000268622 16 1 -0.000149561 -0.000215883 0.000035958 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587289 RMS 0.001037617 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 = 0.010820304 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.91316 # 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 -1.495645 -0.008580 0.283441 2 1 0 -1.936381 0.117214 1.257410 3 6 0 -1.581395 -1.170978 -0.327950 4 1 0 -2.090361 -2.007986 0.111747 5 1 0 -1.140002 -1.336117 -1.292125 6 6 0 -0.737429 1.177038 -0.258528 7 1 0 -1.215776 2.100009 0.052058 8 1 0 -0.729625 1.156638 -1.342396 9 6 0 1.495645 -0.008567 -0.283441 10 1 0 1.936382 0.117230 -1.257409 11 6 0 1.581406 -1.170963 0.327952 12 1 0 2.090379 -2.007967 -0.111743 13 1 0 1.140013 -1.336104 1.292127 14 6 0 0.737418 1.177046 0.258526 15 1 0 1.215756 2.100021 -0.052062 16 1 0 0.729614 1.156648 1.342394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073359 0.000000 4 H 2.093034 2.419241 1.073761 0.000000 5 H 2.090752 3.040808 1.073188 1.823581 0.000000 6 C 1.508082 2.204264 2.496052 3.480216 2.747059 7 H 2.139629 2.429737 3.313222 4.200486 3.690465 8 H 2.141931 3.048877 2.678136 3.739115 2.526809 9 C 3.044531 3.764153 3.289583 4.124717 3.118729 10 H 3.764154 4.617640 3.859809 4.754554 3.402582 11 C 3.289582 3.859807 3.230095 3.772164 3.171433 12 H 4.124716 4.754552 3.772164 4.186709 3.504290 13 H 3.118727 3.402578 3.171431 3.504288 3.446277 14 C 2.528418 3.044703 3.351726 4.261726 3.499316 15 H 3.451153 3.947431 4.312726 5.275696 4.346768 16 H 2.725970 2.862722 3.680850 4.413804 4.080445 6 7 8 9 10 6 C 0.000000 7 H 1.084968 0.000000 8 H 1.084088 1.752368 0.000000 9 C 2.528418 3.451153 2.725970 0.000000 10 H 3.044703 3.947431 2.862723 1.076423 0.000000 11 C 3.351725 4.312725 3.680849 1.316176 2.073359 12 H 4.261725 5.275695 4.413803 2.093034 2.419241 13 H 3.499314 4.346767 4.080443 2.090752 3.040808 14 C 1.562856 2.170129 2.171539 1.508082 2.204264 15 H 2.170129 2.433760 2.517825 2.139629 2.429737 16 H 2.171539 2.517825 3.055728 2.141931 3.048877 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.073188 1.823581 0.000000 14 C 2.496052 3.480216 2.747059 0.000000 15 H 3.313222 4.200487 3.690465 1.084968 0.000000 16 H 2.678136 3.739115 2.526810 1.084088 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888649 3.0421844 2.1093543 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 224.4688026500 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.687553174 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 9.66D-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= 6.57D-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= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001010385 0.000224566 -0.000265065 2 1 0.000024067 0.000101232 -0.000015738 3 6 -0.003978470 0.000599994 0.000031275 4 1 -0.000423504 0.000180282 0.000030835 5 1 -0.000458639 -0.000028070 0.000001226 6 6 0.000360851 -0.000819960 -0.000946872 7 1 0.000054327 -0.000063041 -0.000245226 8 1 0.000134210 -0.000195019 -0.000020998 9 6 0.001010375 0.000224567 0.000265060 10 1 -0.000024070 0.000101230 0.000015737 11 6 0.003978476 0.000600029 -0.000031273 12 1 0.000423504 0.000180285 -0.000030835 13 1 0.000458642 -0.000028066 -0.000001226 14 6 -0.000360847 -0.000819968 0.000946875 15 1 -0.000054326 -0.000063042 0.000245227 16 1 -0.000134208 -0.000195021 0.000020998 ------------------------------------------------------------------- Cartesian Forces: Max 0.003978476 RMS 0.000903431 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 = 0.012983944 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.22752 # 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 -1.502124 -0.006237 0.282082 2 1 0 -1.934877 0.125902 1.258864 3 6 0 -1.608184 -1.167491 -0.328177 4 1 0 -2.125848 -1.997023 0.115434 5 1 0 -1.175435 -1.339104 -1.295308 6 6 0 -0.734820 1.171264 -0.264798 7 1 0 -1.213305 2.098325 0.033459 8 1 0 -0.718508 1.140977 -1.348375 9 6 0 1.502124 -0.006223 -0.282082 10 1 0 1.934878 0.125919 -1.258863 11 6 0 1.608194 -1.167475 0.328179 12 1 0 2.125866 -1.997003 -0.115430 13 1 0 1.175445 -1.339091 1.295310 14 6 0 0.734809 1.171272 0.264796 15 1 0 1.213286 2.098336 -0.033463 16 1 0 0.718498 1.140987 1.348373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316121 2.073232 0.000000 4 H 2.092853 2.418825 1.073727 0.000000 5 H 2.090794 3.040854 1.073343 1.823824 0.000000 6 C 1.508092 2.203285 2.497310 3.481031 2.749190 7 H 2.138787 2.431611 3.309420 4.196585 3.685509 8 H 2.142088 3.050840 2.676070 3.737698 2.522380 9 C 3.056761 3.768945 3.320344 4.157341 3.157930 10 H 3.768946 4.616704 3.884890 4.783834 3.438265 11 C 3.320343 3.884888 3.282665 3.830989 3.227035 12 H 4.157340 4.783832 3.830989 4.257977 3.567005 13 H 3.157928 3.438261 3.227034 3.567004 3.498276 14 C 2.527983 3.034501 3.363190 4.271272 3.519225 15 H 3.449963 3.933387 4.325872 5.286204 4.371983 16 H 2.717399 2.842324 3.681485 4.411070 4.089851 6 7 8 9 10 6 C 0.000000 7 H 1.085056 0.000000 8 H 1.084123 1.752371 0.000000 9 C 2.527983 3.449963 2.717399 0.000000 10 H 3.034502 3.933388 2.842325 1.076494 0.000000 11 C 3.363189 4.325872 3.681484 1.316121 2.073232 12 H 4.271271 5.286203 4.411070 2.092853 2.418825 13 H 3.519224 4.371982 4.089849 2.090794 3.040854 14 C 1.562140 2.169814 2.171490 1.508092 2.203285 15 H 2.169814 2.427513 2.525343 2.138787 2.431611 16 H 2.171490 2.525343 3.055721 2.142088 3.050840 11 12 13 14 15 11 C 0.000000 12 H 1.073727 0.000000 13 H 1.073343 1.823824 0.000000 14 C 2.497310 3.481031 2.749190 0.000000 15 H 3.309420 4.196586 3.685509 1.085056 0.000000 16 H 2.676070 3.737698 2.522381 1.084123 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158733 2.9890327 2.0902289 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 224.0814575535 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:\Computational\Tutorial\Chair Boat\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.688157663 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 9.31D-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= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847048 0.000158287 -0.000249720 2 1 0.000034724 0.000079083 -0.000019197 3 6 -0.003437058 0.000577347 0.000024865 4 1 -0.000358038 0.000162345 0.000028659 5 1 -0.000410284 -0.000013415 0.000006690 6 6 0.000315404 -0.000726533 -0.000834101 7 1 0.000052959 -0.000065166 -0.000216784 8 1 0.000116092 -0.000171962 -0.000007192 9 6 0.000847039 0.000158288 0.000249716 10 1 -0.000034727 0.000079082 0.000019196 11 6 0.003437062 0.000577378 -0.000024864 12 1 0.000358037 0.000162348 -0.000028659 13 1 0.000410286 -0.000013411 -0.000006690 14 6 -0.000315400 -0.000726540 0.000834104 15 1 -0.000052958 -0.000065167 0.000216785 16 1 -0.000116090 -0.000171964 0.000007192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437062 RMS 0.000782736 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 = 0.015496595 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.54188 # 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 -1.508360 -0.004039 0.280681 2 1 0 -1.932402 0.133981 1.260542 3 6 0 -1.634947 -1.163707 -0.328554 4 1 0 -2.160768 -1.985833 0.119158 5 1 0 -1.211680 -1.341369 -1.298939 6 6 0 -0.732205 1.165347 -0.271035 7 1 0 -1.210711 2.096358 0.014920 8 1 0 -0.707469 1.125171 -1.354159 9 6 0 1.508361 -0.004025 -0.280681 10 1 0 1.932402 0.133998 -1.260542 11 6 0 1.634957 -1.163691 0.328557 12 1 0 2.160787 -1.985813 -0.119154 13 1 0 1.211691 -1.341355 1.298941 14 6 0 0.732194 1.165354 0.271032 15 1 0 1.210692 2.096370 -0.014924 16 1 0 0.707458 1.125181 1.354157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073090 0.000000 4 H 2.092662 2.418372 1.073697 0.000000 5 H 2.090854 3.040895 1.073483 1.824034 0.000000 6 C 1.508068 2.202252 2.498548 3.481806 2.751383 7 H 2.137964 2.433790 3.305446 4.192583 3.680244 8 H 2.142252 3.052799 2.674144 3.736454 2.518154 9 C 3.068506 3.772699 3.350752 4.189265 3.197493 10 H 3.772700 4.614387 3.908787 4.811579 3.473245 11 C 3.350751 3.908785 3.335276 3.889383 3.283847 12 H 4.189264 4.811578 3.889383 4.328121 3.630528 13 H 3.197491 3.473242 3.283846 3.630526 3.552704 14 C 2.527381 3.023728 3.374520 4.280453 3.539367 15 H 3.448527 3.918778 4.338678 5.296140 4.397115 16 H 2.708752 2.821365 3.682036 4.407987 4.099497 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084151 1.752380 0.000000 9 C 2.527381 3.448527 2.708752 0.000000 10 H 3.023728 3.918778 2.821366 1.076563 0.000000 11 C 3.374520 4.338677 3.682035 1.316064 2.073090 12 H 4.280452 5.296140 4.407987 2.092662 2.418372 13 H 3.539365 4.397114 4.099496 2.090854 3.040895 14 C 1.561506 2.169618 2.171518 1.508068 2.202252 15 H 2.169618 2.421587 2.533005 2.137964 2.433790 16 H 2.171518 2.533005 3.055649 2.142252 3.052798 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 H 1.073483 1.824034 0.000000 14 C 2.498548 3.481806 2.751383 0.000000 15 H 3.305447 4.192584 3.680244 1.085136 0.000000 16 H 2.674144 3.736454 2.518154 1.084151 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443214 2.9372588 2.0715180 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 223.7079881583 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.688680030 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 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.19D-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 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710876 0.000090837 -0.000228609 2 1 0.000040236 0.000057679 -0.000022380 3 6 -0.002952792 0.000554996 0.000004811 4 1 -0.000301539 0.000145597 0.000022910 5 1 -0.000363591 0.000000563 0.000011115 6 6 0.000266242 -0.000637007 -0.000706993 7 1 0.000050401 -0.000065031 -0.000184883 8 1 0.000096353 -0.000147647 0.000004140 9 6 0.000710870 0.000090838 0.000228606 10 1 -0.000040238 0.000057678 0.000022380 11 6 0.002952794 0.000555024 -0.000004811 12 1 0.000301538 0.000145599 -0.000022910 13 1 0.000363594 0.000000567 -0.000011115 14 6 -0.000266239 -0.000637012 0.000706996 15 1 -0.000050401 -0.000065032 0.000184884 16 1 -0.000096351 -0.000147649 -0.000004140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952794 RMS 0.000673668 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 = 0.018297744 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.85623 # 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 -1.514396 -0.002071 0.279296 2 1 0 -1.929080 0.141196 1.262478 3 6 0 -1.661763 -1.159580 -0.329247 4 1 0 -2.195301 -1.974434 0.122546 5 1 0 -1.248728 -1.342682 -1.303162 6 6 0 -0.729653 1.159307 -0.277041 7 1 0 -1.207998 2.094075 -0.003039 8 1 0 -0.696851 1.109504 -1.359574 9 6 0 1.514396 -0.002057 -0.279296 10 1 0 1.929080 0.141212 -1.262477 11 6 0 1.661773 -1.159564 0.329249 12 1 0 2.195319 -1.974413 -0.122542 13 1 0 1.248739 -1.342668 1.303164 14 6 0 0.729643 1.159315 0.277039 15 1 0 1.207978 2.094087 0.003035 16 1 0 0.696841 1.109513 1.359572 --------------------------------------------------------------------- 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 2.092466 2.417894 1.073669 0.000000 5 H 2.090930 3.040934 1.073608 1.824213 0.000000 6 C 1.508023 2.201203 2.499759 3.482545 2.753599 7 H 2.137153 2.436232 3.301301 4.188473 3.674680 8 H 2.142399 3.054695 2.672335 3.735331 2.514152 9 C 3.079872 3.775595 3.380879 4.220616 3.237349 10 H 3.775596 4.610943 3.931556 4.837847 3.507429 11 C 3.380878 3.931555 3.388142 3.947627 3.342052 12 H 4.220615 4.837845 3.947627 4.397454 3.695187 13 H 3.237347 3.507426 3.342051 3.695185 3.609747 14 C 2.526763 3.012716 3.385805 4.289468 3.559630 15 H 3.446958 3.903987 4.351112 5.305605 4.421869 16 H 2.700404 2.800451 3.682921 4.405161 4.109580 6 7 8 9 10 6 C 0.000000 7 H 1.085211 0.000000 8 H 1.084174 1.752381 0.000000 9 C 2.526763 3.446958 2.700404 0.000000 10 H 3.012717 3.903987 2.800451 1.076631 0.000000 11 C 3.385805 4.351112 3.682920 1.316005 2.072936 12 H 4.289468 5.305605 4.405160 2.092466 2.417894 13 H 3.559629 4.421869 4.109578 2.090930 3.040934 14 C 1.560945 2.169487 2.171605 1.508023 2.201203 15 H 2.169487 2.415984 2.540567 2.137153 2.436232 16 H 2.171605 2.540567 3.055508 2.142399 3.054695 11 12 13 14 15 11 C 0.000000 12 H 1.073669 0.000000 13 H 1.073608 1.824213 0.000000 14 C 2.499759 3.482545 2.753599 0.000000 15 H 3.301301 4.188473 3.674680 1.085211 0.000000 16 H 2.672335 3.735331 2.514153 1.084174 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8743095 2.8865591 2.0530908 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 223.3447549696 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.689127424 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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-15 9.18D-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 -0.000594830 0.000023298 -0.000203290 2 1 0.000042587 0.000037020 -0.000024937 3 6 -0.002517475 0.000533455 -0.000024159 4 1 -0.000252344 0.000129420 0.000015264 5 1 -0.000319263 0.000013966 0.000014390 6 6 0.000215437 -0.000551718 -0.000574198 7 1 0.000046284 -0.000062362 -0.000151402 8 1 0.000076292 -0.000123091 0.000012092 9 6 0.000594825 0.000023299 0.000203287 10 1 -0.000042589 0.000037019 0.000024937 11 6 0.002517476 0.000533479 0.000024160 12 1 0.000252343 0.000129422 -0.000015264 13 1 0.000319265 0.000013970 -0.000014390 14 6 -0.000215434 -0.000551722 0.000574200 15 1 -0.000046283 -0.000062362 0.000151403 16 1 -0.000076291 -0.000123092 -0.000012092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517476 RMS 0.000575034 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 = 0.021405745 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 8.17058 # 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 -1.520233 -0.000441 0.278000 2 1 0 -1.924904 0.147217 1.264769 3 6 0 -1.688697 -1.155055 -0.330444 4 1 0 -2.229543 -1.962872 0.125214 5 1 0 -1.286644 -1.342743 -1.308199 6 6 0 -0.727244 1.153179 -0.282621 7 1 0 -1.205203 2.091452 -0.019880 8 1 0 -0.687009 1.094277 -1.364463 9 6 0 1.520233 -0.000427 -0.278000 10 1 0 1.924903 0.147233 -1.264769 11 6 0 1.688708 -1.155039 0.330446 12 1 0 2.229561 -1.962852 -0.125211 13 1 0 1.286655 -1.342729 1.308201 14 6 0 0.727233 1.153187 0.282618 15 1 0 1.205184 2.091464 0.019876 16 1 0 0.686999 1.094286 1.364461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072779 0.000000 4 H 2.092271 2.417409 1.073642 0.000000 5 H 2.091020 3.040974 1.073722 1.824361 0.000000 6 C 1.507968 2.200174 2.500925 3.483247 2.755788 7 H 2.136351 2.438923 3.296973 4.184241 3.668800 8 H 2.142511 3.056496 2.670594 3.734262 2.510337 9 C 3.090885 3.777685 3.410741 4.251422 3.277451 10 H 3.777685 4.606471 3.953104 4.862512 3.540615 11 C 3.410740 3.953102 3.441459 4.005921 3.401927 12 H 4.251422 4.862510 4.005921 4.466130 3.761342 13 H 3.277449 3.540612 3.401926 3.761341 3.669798 14 C 2.526259 3.001737 3.397138 4.298502 3.579953 15 H 3.445372 3.889383 4.363159 5.314704 4.445983 16 H 2.692712 2.780092 3.684586 4.403199 4.120375 6 7 8 9 10 6 C 0.000000 7 H 1.085281 0.000000 8 H 1.084191 1.752366 0.000000 9 C 2.526259 3.445372 2.692712 0.000000 10 H 3.001737 3.889383 2.780093 1.076696 0.000000 11 C 3.397138 4.363159 3.684585 1.315948 2.072779 12 H 4.298502 5.314704 4.403199 2.092271 2.417409 13 H 3.579952 4.445982 4.120374 2.091020 3.040974 14 C 1.560448 2.169368 2.171734 1.507968 2.200174 15 H 2.169368 2.410715 2.547777 2.136351 2.438922 16 H 2.171734 2.547777 3.055310 2.142511 3.056496 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.073722 1.824361 0.000000 14 C 2.500925 3.483247 2.755788 0.000000 15 H 3.296973 4.184241 3.668800 1.085281 0.000000 16 H 2.670594 3.734262 2.510337 1.084191 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9059097 2.8367192 2.0348595 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 222.9889267364 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.689506698 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= 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 -0.000492579 -0.000043668 -0.000175871 2 1 0.000043682 0.000017043 -0.000027169 3 6 -0.002125232 0.000513625 -0.000057412 4 1 -0.000209292 0.000113363 0.000007251 5 1 -0.000278227 0.000026987 0.000017116 6 6 0.000165690 -0.000470954 -0.000444054 7 1 0.000040491 -0.000057155 -0.000118221 8 1 0.000057183 -0.000099252 0.000016250 9 6 0.000492575 -0.000043668 0.000175869 10 1 -0.000043684 0.000017042 0.000027169 11 6 0.002125232 0.000513646 0.000057412 12 1 0.000209291 0.000113365 -0.000007251 13 1 0.000278229 0.000026990 -0.000017116 14 6 -0.000165687 -0.000470957 0.000444056 15 1 -0.000040490 -0.000057155 0.000118221 16 1 -0.000057183 -0.000099253 -0.000016250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125232 RMS 0.000486312 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 = 0.025023373 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.48491 # 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 -1.525807 0.000720 0.276875 2 1 0 -1.919677 0.151613 1.267587 3 6 0 -1.715783 -1.150068 -0.332364 4 1 0 -2.263475 -1.951237 0.126778 5 1 0 -1.325576 -1.341168 -1.314364 6 6 0 -0.725058 1.147016 -0.287576 7 1 0 -1.202408 2.088476 -0.035048 8 1 0 -0.678298 1.079824 -1.368687 9 6 0 1.525808 0.000734 -0.276874 10 1 0 1.919677 0.151629 -1.267587 11 6 0 1.715793 -1.150052 0.332366 12 1 0 2.263493 -1.951216 -0.126775 13 1 0 1.325588 -1.341153 1.314366 14 6 0 0.725048 1.147024 0.287573 15 1 0 1.202389 2.088488 0.035044 16 1 0 0.678288 1.079833 1.368685 --------------------------------------------------------------------- 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 2.092084 2.416943 1.073615 0.000000 5 H 2.091123 3.041023 1.073827 1.824480 0.000000 6 C 1.507912 2.199198 2.502027 3.483904 2.757893 7 H 2.135558 2.441879 3.292434 4.179872 3.662551 8 H 2.142571 3.058192 2.668850 3.733167 2.506616 9 C 3.101450 3.778821 3.440252 4.281563 3.317751 10 H 3.778822 4.600842 3.973113 4.885187 3.572436 11 C 3.440252 3.973112 3.495366 4.064325 3.463838 12 H 4.281563 4.885186 4.064325 4.534063 3.829353 13 H 3.317750 3.572434 3.463837 3.829352 3.733482 14 C 2.525960 2.990959 3.408608 4.307707 3.600327 15 H 3.443880 3.875299 4.374810 5.323533 4.469233 16 H 2.685995 2.760659 3.687493 4.402691 4.132248 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084207 1.752331 0.000000 9 C 2.525960 3.443880 2.685995 0.000000 10 H 2.990960 3.875299 2.760659 1.076760 0.000000 11 C 3.408608 4.374810 3.687493 1.315894 2.072628 12 H 4.307706 5.323532 4.402690 2.092084 2.416943 13 H 3.600327 4.469233 4.132247 2.091123 3.041023 14 C 1.560001 2.169217 2.171887 1.507912 2.199198 15 H 2.169217 2.405818 2.554378 2.135558 2.441879 16 H 2.171887 2.554378 3.055083 2.142571 3.058192 11 12 13 14 15 11 C 0.000000 12 H 1.073615 0.000000 13 H 1.073827 1.824480 0.000000 14 C 2.502027 3.483904 2.757893 0.000000 15 H 3.292434 4.179872 3.662551 1.085348 0.000000 16 H 2.668851 3.733167 2.506616 1.084207 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9391288 2.7876681 2.0168060 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 222.6391246389 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.689824828 A.U. after 9 cycles NFock= 9 Conv=0.93D-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= 5.18D-15 8.47D-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 -0.000400102 -0.000109804 -0.000148769 2 1 0.000045065 -0.000002431 -0.000030236 3 6 -0.001772503 0.000496901 -0.000090598 4 1 -0.000171787 0.000097107 0.000000131 5 1 -0.000241475 0.000039922 0.000020720 6 6 0.000119680 -0.000395121 -0.000323596 7 1 0.000033191 -0.000049658 -0.000086987 8 1 0.000040084 -0.000076924 0.000016711 9 6 0.000400100 -0.000109805 0.000148768 10 1 -0.000045066 -0.000002432 0.000030237 11 6 0.001772502 0.000496919 0.000090598 12 1 0.000171786 0.000097108 -0.000000132 13 1 0.000241476 0.000039925 -0.000020720 14 6 -0.000119677 -0.000395124 0.000323598 15 1 -0.000033190 -0.000049659 0.000086987 16 1 -0.000040083 -0.000076925 -0.000016712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772503 RMS 0.000407609 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 = 0.029749713 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.79920 # 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 -1.530972 0.001249 0.276012 2 1 0 -1.913000 0.153835 1.271161 3 6 0 -1.742994 -1.144553 -0.335244 4 1 0 -2.296926 -1.939668 0.126859 5 1 0 -1.365729 -1.337484 -1.322042 6 6 0 -0.723182 1.140899 -0.291710 7 1 0 -1.199741 2.085147 -0.047958 8 1 0 -0.671074 1.066532 -1.372123 9 6 0 1.530972 0.001263 -0.276011 10 1 0 1.913000 0.153851 -1.271161 11 6 0 1.743005 -1.144536 0.335246 12 1 0 2.296944 -1.939647 -0.126856 13 1 0 1.365740 -1.337469 1.322045 14 6 0 0.723171 1.140907 0.291708 15 1 0 1.199722 2.085158 0.047954 16 1 0 0.671064 1.066541 1.372121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315846 2.072499 0.000000 4 H 2.091912 2.416523 1.073587 0.000000 5 H 2.091241 3.041093 1.073929 1.824574 0.000000 6 C 1.507858 2.198302 2.503039 3.484504 2.759861 7 H 2.134783 2.445154 3.287646 4.175346 3.655851 8 H 2.142568 3.059795 2.667026 3.731967 2.502867 9 C 3.111307 3.778620 3.469187 4.310722 3.358169 10 H 3.778620 4.593657 3.991001 4.905177 3.602323 11 C 3.469187 3.991000 3.549894 4.122705 3.528181 12 H 4.310722 4.905176 4.122706 4.600870 3.899518 13 H 3.358168 3.602321 3.528180 3.899518 3.801595 14 C 2.525911 2.980443 3.420288 4.317187 3.620789 15 H 3.442583 3.862031 4.386052 5.332167 4.491426 16 H 2.680535 2.742374 3.692115 4.404195 4.145646 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752278 0.000000 9 C 2.525911 3.442583 2.680535 0.000000 10 H 2.980443 3.862031 2.742374 1.076825 0.000000 11 C 3.420287 4.386052 3.692114 1.315846 2.072499 12 H 4.317187 5.332166 4.404195 2.091912 2.416523 13 H 3.620789 4.491425 4.145645 2.091241 3.041093 14 C 1.559588 2.168999 2.172047 1.507858 2.198302 15 H 2.168999 2.401379 2.560097 2.134783 2.445154 16 H 2.172047 2.560097 3.054867 2.142568 3.059795 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 H 1.073929 1.824574 0.000000 14 C 2.503039 3.484504 2.759861 0.000000 15 H 3.287647 4.175346 3.655851 1.085416 0.000000 16 H 2.667026 3.731967 2.502867 1.084222 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9738622 2.7395218 1.9990012 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 222.2958872786 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 -0.000119 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690089191 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 -0.000316559 -0.000175121 -0.000124373 2 1 0.000047753 -0.000021658 -0.000036264 3 6 -0.001457798 0.000485000 -0.000120007 4 1 -0.000139697 0.000080546 -0.000005292 5 1 -0.000209952 0.000053198 0.000027617 6 6 0.000079631 -0.000324895 -0.000217834 7 1 0.000024840 -0.000040364 -0.000058959 8 1 0.000025699 -0.000056713 0.000014086 9 6 0.000316559 -0.000175122 0.000124372 10 1 -0.000047754 -0.000021659 0.000036264 11 6 0.001457796 0.000485015 0.000120006 12 1 0.000139697 0.000080547 0.000005292 13 1 0.000209953 0.000053200 -0.000027617 14 6 -0.000079629 -0.000324897 0.000217835 15 1 -0.000024839 -0.000040364 0.000058959 16 1 -0.000025699 -0.000056714 -0.000014086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457798 RMS 0.000339612 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 = 0.036979472 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 9.11344 # 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 -1.535500 0.000958 0.275499 2 1 0 -1.904313 0.153237 1.275742 3 6 0 -1.770214 -1.138451 -0.339319 4 1 0 -2.329551 -1.928373 0.125107 5 1 0 -1.407292 -1.331157 -1.331637 6 6 0 -0.721699 1.134947 -0.294832 7 1 0 -1.197373 2.081481 -0.057999 8 1 0 -0.665688 1.054853 -1.374658 9 6 0 1.535500 0.000972 -0.275499 10 1 0 1.904312 0.153253 -1.275742 11 6 0 1.770225 -1.138434 0.339321 12 1 0 2.329569 -1.928351 -0.125103 13 1 0 1.407304 -1.331141 1.331639 14 6 0 0.721689 1.134954 0.294830 15 1 0 1.197354 2.081492 0.057995 16 1 0 0.665678 1.054862 1.374656 --------------------------------------------------------------------- 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 2.416172 1.073557 0.000000 5 H 2.091376 3.041197 1.074031 1.824646 0.000000 6 C 1.507806 2.197506 2.503937 3.485034 2.761643 7 H 2.134040 2.448827 3.282568 4.170645 3.648605 8 H 2.142495 3.061327 2.665049 3.730599 2.498974 9 C 3.120039 3.776486 3.497157 4.338373 3.398532 10 H 3.776486 4.584287 4.005937 4.921497 3.629506 11 C 3.497157 4.005936 3.604894 4.180676 3.595255 12 H 4.338372 4.921497 4.180676 4.665833 3.971963 13 H 3.398532 3.629505 3.595254 3.971963 3.874918 14 C 2.526108 2.970158 3.432215 4.326990 3.641381 15 H 3.441572 3.849859 4.396857 5.340653 4.512364 16 H 2.676574 2.725356 3.698906 4.408226 4.161047 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084241 1.752212 0.000000 9 C 2.526108 3.441572 2.676574 0.000000 10 H 2.970159 3.849859 2.725356 1.076893 0.000000 11 C 3.432214 4.396857 3.698906 1.315806 2.072405 12 H 4.326990 5.340653 4.408226 2.091758 2.416172 13 H 3.641381 4.512364 4.161047 2.091376 3.041197 14 C 1.559189 2.168686 2.172193 1.507806 2.197506 15 H 2.168686 2.397534 2.564646 2.134040 2.448827 16 H 2.172193 2.564646 3.054712 2.142495 3.061327 11 12 13 14 15 11 C 0.000000 12 H 1.073557 0.000000 13 H 1.074031 1.824646 0.000000 14 C 2.503937 3.485034 2.761643 0.000000 15 H 3.282568 4.170645 3.648605 1.085487 0.000000 16 H 2.665050 3.730599 2.498974 1.084241 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0098469 2.6926112 1.9816128 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 221.9618787324 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000068 0.000000 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690307693 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= 4.89D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-10 2.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 1.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.000244058 -0.000239219 -0.000104517 2 1 0.000052312 -0.000040869 -0.000048224 3 6 -0.001181238 0.000479346 -0.000142978 4 1 -0.000113066 0.000063871 -0.000008828 5 1 -0.000184490 0.000067271 0.000041017 6 6 0.000046934 -0.000261183 -0.000129664 7 1 0.000016239 -0.000030141 -0.000035020 8 1 0.000014307 -0.000039084 0.000009575 9 6 0.000244059 -0.000239220 0.000104517 10 1 -0.000052312 -0.000040870 0.000048225 11 6 0.001181235 0.000479359 0.000142977 12 1 0.000113065 0.000063872 0.000008828 13 1 0.000184490 0.000067274 -0.000041018 14 6 -0.000046932 -0.000261184 0.000129665 15 1 -0.000016238 -0.000030141 0.000035020 16 1 -0.000014306 -0.000039084 -0.000009575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181238 RMS 0.000283478 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 = 0.049361706 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 = 9.42759 # 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 -1.539119 -0.000343 0.275403 2 1 0 -1.893026 0.149162 1.281512 3 6 0 -1.797208 -1.131734 -0.344767 4 1 0 -2.360846 -1.917609 0.121251 5 1 0 -1.450318 -1.321682 -1.343448 6 6 0 -0.720685 1.129311 -0.296767 7 1 0 -1.195495 2.077518 -0.064582 8 1 0 -0.662447 1.045280 -1.376203 9 6 0 1.539120 -0.000330 -0.275403 10 1 0 1.893025 0.149177 -1.281512 11 6 0 1.797219 -1.131716 0.344770 12 1 0 2.360864 -1.917587 -0.121248 13 1 0 1.450330 -1.321667 1.343451 14 6 0 0.720674 1.129318 0.296765 15 1 0 1.195476 2.077530 0.064578 16 1 0 0.662437 1.045289 1.376201 --------------------------------------------------------------------- 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 2.415906 1.073527 0.000000 5 H 2.091531 3.041347 1.074140 1.824701 0.000000 6 C 1.507758 2.196825 2.504702 3.485483 2.763200 7 H 2.133349 2.452973 3.277173 4.165767 3.640741 8 H 2.142355 3.062810 2.662881 3.729027 2.494860 9 C 3.127130 3.771731 3.523630 4.363832 3.438522 10 H 3.771731 4.572010 4.016970 4.933029 3.653109 11 C 3.523630 4.016969 3.659968 4.237581 3.665060 12 H 4.363832 4.933028 4.237581 4.727933 4.046478 13 H 3.438521 3.653108 3.665059 4.046478 3.953883 14 C 2.526512 2.960045 3.444366 4.337089 3.662091 15 H 3.440932 3.839059 4.407164 5.348997 4.531822 16 H 2.674314 2.709687 3.708236 4.415190 4.178849 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752143 0.000000 9 C 2.526512 3.440932 2.674314 0.000000 10 H 2.960045 3.839059 2.709687 1.076967 0.000000 11 C 3.444365 4.407164 3.708236 1.315775 2.072356 12 H 4.337089 5.348997 4.415190 2.091627 2.415906 13 H 3.662091 4.531821 4.178849 2.091531 3.041347 14 C 1.558780 2.168262 2.172305 1.507758 2.196825 15 H 2.168262 2.394457 2.567736 2.133349 2.452973 16 H 2.172305 2.567735 3.054676 2.142355 3.062810 11 12 13 14 15 11 C 0.000000 12 H 1.073527 0.000000 13 H 1.074140 1.824701 0.000000 14 C 2.504702 3.485483 2.763200 0.000000 15 H 3.277173 4.165767 3.640742 1.085565 0.000000 16 H 2.662881 3.729027 2.494860 1.084267 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0466388 2.6474725 1.9648918 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 221.6416777418 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690488674 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. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186070 -0.000300397 -0.000089959 2 1 0.000058863 -0.000059936 -0.000069216 3 6 -0.000943942 0.000480017 -0.000158309 4 1 -0.000091742 0.000047771 -0.000011050 5 1 -0.000165568 0.000082265 0.000064130 6 6 0.000022015 -0.000204866 -0.000060194 7 1 0.000008555 -0.000020445 -0.000015799 8 1 0.000005734 -0.000024414 0.000005113 9 6 0.000186072 -0.000300398 0.000089959 10 1 -0.000058863 -0.000059937 0.000069217 11 6 0.000943939 0.000480027 0.000158308 12 1 0.000091741 0.000047772 0.000011050 13 1 0.000165568 0.000082267 -0.000064132 14 6 -0.000022013 -0.000204867 0.000060195 15 1 -0.000008554 -0.000020445 0.000015799 16 1 -0.000005734 -0.000024415 -0.000005113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943942 RMS 0.000240477 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 = 0.070676802 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 9.74166 # 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 -1.541590 -0.002793 0.275737 2 1 0 -1.878739 0.141136 1.288480 3 6 0 -1.823642 -1.124426 -0.351633 4 1 0 -2.390257 -1.907639 0.115190 5 1 0 -1.494607 -1.308746 -1.357509 6 6 0 -0.720184 1.124147 -0.297411 7 1 0 -1.194271 2.073321 -0.067297 8 1 0 -0.661529 1.038234 -1.376714 9 6 0 1.541590 -0.002779 -0.275737 10 1 0 1.878738 0.141151 -1.288481 11 6 0 1.823653 -1.124408 0.351635 12 1 0 2.390274 -1.907617 -0.115187 13 1 0 1.494619 -1.308730 1.357511 14 6 0 0.720174 1.124154 0.297409 15 1 0 1.194251 2.073332 0.067293 16 1 0 0.661520 1.038243 1.376712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091519 2.415727 1.073499 0.000000 5 H 2.091701 3.041541 1.074255 1.824748 0.000000 6 C 1.507713 2.196272 2.505322 3.485844 2.764508 7 H 2.132733 2.457635 3.271473 4.160736 3.632248 8 H 2.142157 3.064253 2.660525 3.727257 2.490522 9 C 3.132112 3.763793 3.548048 4.386427 3.477682 10 H 3.763793 4.556244 4.023305 4.938841 3.672386 11 C 3.548048 4.023305 3.714478 4.292597 3.737111 12 H 4.386426 4.938840 4.292597 4.786079 4.122416 13 H 3.477682 3.672385 3.737111 4.122416 4.038168 14 C 2.527064 2.950067 3.456641 4.347384 3.682799 15 H 3.440723 3.829876 4.416881 5.357156 4.549557 16 H 2.673872 2.695459 3.720261 4.425268 4.199191 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752082 0.000000 9 C 2.527064 3.440723 2.673872 0.000000 10 H 2.950067 3.829876 2.695459 1.077048 0.000000 11 C 3.456640 4.416881 3.720261 1.315753 2.072354 12 H 4.347384 5.357156 4.425268 2.091519 2.415727 13 H 3.682799 4.549557 4.199190 2.091701 3.041541 14 C 1.558346 2.167724 2.172366 1.507713 2.196272 15 H 2.167724 2.392311 2.569145 2.132733 2.457635 16 H 2.172366 2.569145 3.054801 2.142157 3.064253 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.074255 1.824748 0.000000 14 C 2.505322 3.485844 2.764508 0.000000 15 H 3.271473 4.160736 3.632248 1.085653 0.000000 16 H 2.660525 3.727257 2.490523 1.084304 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0836805 2.6047392 1.9491146 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 221.3407683896 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 -0.000207 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690640482 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= 2.63D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.24D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144888 -0.000354715 -0.000080244 2 1 0.000066926 -0.000077947 -0.000100424 3 6 -0.000747119 0.000484519 -0.000166355 4 1 -0.000074993 0.000033481 -0.000013076 5 1 -0.000152832 0.000097413 0.000097973 6 6 0.000004262 -0.000156522 -0.000009116 7 1 0.000003164 -0.000013256 -0.000001687 8 1 -0.000000558 -0.000012977 0.000003077 9 6 0.000144890 -0.000354716 0.000080244 10 1 -0.000066926 -0.000077948 0.000100425 11 6 0.000747115 0.000484527 0.000166353 12 1 0.000074993 0.000033481 0.000013075 13 1 0.000152832 0.000097415 -0.000097974 14 6 -0.000004261 -0.000156523 0.000009116 15 1 -0.000003164 -0.000013256 0.000001688 16 1 0.000000558 -0.000012977 -0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747119 RMS 0.000211034 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 = 0.103689413 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.05569 # 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 -1.542798 -0.006412 0.276440 2 1 0 -1.861422 0.129077 1.296408 3 6 0 -1.849189 -1.116604 -0.359769 4 1 0 -2.417374 -1.898636 0.107069 5 1 0 -1.539723 -1.292373 -1.373482 6 6 0 -0.720187 1.119557 -0.296788 7 1 0 -1.193772 2.068959 -0.066111 8 1 0 -0.662879 1.033892 -1.376233 9 6 0 1.542799 -0.006398 -0.276440 10 1 0 1.861421 0.129092 -1.296408 11 6 0 1.849199 -1.116586 0.359771 12 1 0 2.417391 -1.898614 -0.107065 13 1 0 1.539735 -1.292356 1.373484 14 6 0 0.720176 1.119564 0.296786 15 1 0 1.193752 2.068970 0.066107 16 1 0 0.662870 1.033900 1.376231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091431 2.415623 1.073474 0.000000 5 H 2.091876 3.041763 1.074373 1.824789 0.000000 6 C 1.507676 2.195846 2.505799 3.486120 2.765559 7 H 2.132212 2.462794 3.265520 4.155600 3.623183 8 H 2.141919 3.065649 2.658037 3.725340 2.486035 9 C 3.134738 3.752455 3.570025 4.405747 3.515562 10 H 3.752455 4.536766 4.024634 4.938574 3.687043 11 C 3.570025 4.024633 3.767733 4.345009 3.810494 12 H 4.405747 4.938574 4.345009 4.839505 4.198821 13 H 3.515561 3.687042 3.810494 4.198821 4.126607 14 C 2.527705 2.940231 3.468883 4.357723 3.703293 15 H 3.440954 3.822422 4.425918 5.365055 4.565406 16 H 2.675213 2.682745 3.734810 4.438293 4.221834 6 7 8 9 10 6 C 0.000000 7 H 1.085753 0.000000 8 H 1.084354 1.752036 0.000000 9 C 2.527705 3.440954 2.675213 0.000000 10 H 2.940231 3.822422 2.682746 1.077132 0.000000 11 C 3.468883 4.425918 3.734810 1.315737 2.072388 12 H 4.357723 5.365055 4.438293 2.091431 2.415623 13 H 3.703293 4.565406 4.221834 2.091876 3.041763 14 C 1.557875 2.167081 2.172366 1.507676 2.195846 15 H 2.167081 2.391182 2.568816 2.132212 2.462794 16 H 2.172366 2.568816 3.055105 2.141919 3.065649 11 12 13 14 15 11 C 0.000000 12 H 1.073474 0.000000 13 H 1.074373 1.824789 0.000000 14 C 2.505799 3.486120 2.765559 0.000000 15 H 3.265520 4.155600 3.623183 1.085753 0.000000 16 H 2.658037 3.725340 2.486035 1.084354 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1205026 2.5649122 1.9344802 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 221.0636556731 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:\Computational\Tutorial\Chair Boat\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690770722 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= 4.16D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.18D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119647 -0.000397203 -0.000074200 2 1 0.000075138 -0.000093184 -0.000139122 3 6 -0.000590601 0.000488469 -0.000168461 4 1 -0.000061702 0.000022329 -0.000015895 5 1 -0.000144656 0.000110905 0.000139390 6 6 -0.000007734 -0.000116398 0.000025320 7 1 0.000000957 -0.000010143 0.000007397 8 1 -0.000005232 -0.000004778 0.000005086 9 6 0.000119650 -0.000397204 0.000074201 10 1 -0.000075138 -0.000093185 0.000139123 11 6 0.000590597 0.000488476 0.000168460 12 1 0.000061702 0.000022329 0.000015895 13 1 0.000144656 0.000110907 -0.000139392 14 6 0.000007734 -0.000116399 -0.000025319 15 1 -0.000000957 -0.000010143 -0.000007397 16 1 0.000005232 -0.000004779 -0.000005086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590601 RMS 0.000193516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146868909 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.36975 # 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 -1.542802 -0.011096 0.277379 2 1 0 -1.841426 0.113345 1.304860 3 6 0 -1.873668 -1.108373 -0.368871 4 1 0 -2.442119 -1.890609 0.097252 5 1 0 -1.585182 -1.272930 -1.390738 6 6 0 -0.720622 1.115551 -0.295062 7 1 0 -1.193951 2.064484 -0.061435 8 1 0 -0.666189 1.032092 -1.374889 9 6 0 1.542802 -0.011082 -0.277379 10 1 0 1.841425 0.113360 -1.304861 11 6 0 1.873678 -1.108355 0.368873 12 1 0 2.442137 -1.890587 -0.097248 13 1 0 1.585194 -1.272913 1.390741 14 6 0 0.720612 1.115558 0.295060 15 1 0 1.193932 2.064495 0.061431 16 1 0 0.666180 1.032101 1.374887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.315723 2.072440 0.000000 4 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092041 3.041985 1.074484 1.824824 0.000000 6 C 1.507647 2.195534 2.506152 3.486325 2.766372 7 H 2.131789 2.468386 3.259379 4.150406 3.613647 8 H 2.141653 3.066974 2.655497 3.723346 2.481517 9 C 3.135077 3.737909 3.589524 4.421828 3.551917 10 H 3.737909 4.513761 4.021271 4.932602 3.697406 11 C 3.589524 4.021271 3.819276 4.394520 3.884203 12 H 4.421828 4.932602 4.394520 4.888127 4.274800 13 H 3.551917 3.697406 3.884203 4.274800 4.217571 14 C 2.528380 2.930558 3.480942 4.367956 3.723369 15 H 3.441573 3.816609 4.434232 5.372616 4.579375 16 H 2.678131 2.671536 3.751419 4.453774 4.246231 6 7 8 9 10 6 C 0.000000 7 H 1.085862 0.000000 8 H 1.084415 1.752007 0.000000 9 C 2.528380 3.441573 2.678131 0.000000 10 H 2.930558 3.816609 2.671536 1.077210 0.000000 11 C 3.480942 4.434232 3.751419 1.315723 2.072440 12 H 4.367956 5.372616 4.453774 2.091360 2.415571 13 H 3.723369 4.579375 4.246231 2.092041 3.041985 14 C 1.557370 2.166356 2.172306 1.507647 2.195534 15 H 2.166356 2.391042 2.566890 2.131789 2.468386 16 H 2.172306 2.566889 3.055564 2.141653 3.066974 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074484 1.824824 0.000000 14 C 2.506152 3.486325 2.766372 0.000000 15 H 3.259379 4.150406 3.613647 1.085862 0.000000 16 H 2.655497 3.723346 2.481517 1.084415 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1569559 2.5281316 1.9210192 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 220.8120100114 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:\Computational\Tutorial\Chair Boat\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690885520 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= 2.51D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-12 1.23D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106689 -0.000425033 -0.000070868 2 1 0.000081619 -0.000104021 -0.000179357 3 6 -0.000471268 0.000488407 -0.000165992 4 1 -0.000050961 0.000014899 -0.000019631 5 1 -0.000138565 0.000120785 0.000181986 6 6 -0.000015569 -0.000084537 0.000046235 7 1 0.000001639 -0.000011061 0.000012236 8 1 -0.000008745 0.000000558 0.000010724 9 6 0.000106693 -0.000425034 0.000070869 10 1 -0.000081618 -0.000104022 0.000179358 11 6 0.000471264 0.000488413 0.000165991 12 1 0.000050961 0.000014900 0.000019631 13 1 0.000138564 0.000120787 -0.000181988 14 6 0.000015570 -0.000084538 -0.000046235 15 1 -0.000001639 -0.000011061 -0.000012236 16 1 0.000008745 0.000000558 -0.000010724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488413 RMS 0.000184278 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 = 0.194049202 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 10.68390 # 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 -1.541790 -0.016662 0.278394 2 1 0 -1.819313 0.094566 1.313348 3 6 0 -1.897101 -1.099818 -0.378584 4 1 0 -2.464748 -1.883413 0.086197 5 1 0 -1.630635 -1.250963 -1.408573 6 6 0 -0.721386 1.112047 -0.292482 7 1 0 -1.194675 2.059913 -0.053967 8 1 0 -0.671006 1.032414 -1.372860 9 6 0 1.541790 -0.016648 -0.278394 10 1 0 1.819312 0.094581 -1.313348 11 6 0 1.897112 -1.099800 0.378586 12 1 0 2.464765 -1.883390 -0.086193 13 1 0 1.630646 -1.250945 1.408575 14 6 0 0.721375 1.112054 0.292480 15 1 0 1.194656 2.059924 0.053964 16 1 0 0.670996 1.032423 1.372858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072496 0.000000 4 H 2.091303 2.415552 1.073436 0.000000 5 H 2.092188 3.042187 1.074582 1.824849 0.000000 6 C 1.507629 2.195313 2.506405 3.486472 2.766985 7 H 2.131459 2.474330 3.253102 4.145184 3.603736 8 H 2.141370 3.068204 2.652981 3.721344 2.477089 9 C 3.133445 3.720622 3.606837 4.435097 3.586797 10 H 3.720622 4.487663 4.013988 4.921824 3.704279 11 C 3.606837 4.013988 3.869026 4.441324 3.957497 12 H 4.435097 4.921824 4.441324 4.932526 4.349822 13 H 3.586797 3.704279 3.957497 4.349822 4.309556 14 C 2.529054 2.921053 3.492724 4.377985 3.742910 15 H 3.442487 3.812176 4.441850 5.379793 4.591650 16 H 2.682322 2.661720 3.769499 4.471072 4.271734 6 7 8 9 10 6 C 0.000000 7 H 1.085975 0.000000 8 H 1.084479 1.751987 0.000000 9 C 2.529054 3.442487 2.682322 0.000000 10 H 2.921053 3.812176 2.661720 1.077274 0.000000 11 C 3.492724 4.441850 3.769499 1.315710 2.072496 12 H 4.377985 5.379793 4.471072 2.091303 2.415552 13 H 3.742910 4.591650 4.271734 2.092188 3.042187 14 C 1.556836 2.165574 2.172193 1.507629 2.195313 15 H 2.165574 2.391767 2.563648 2.131459 2.474330 16 H 2.172193 2.563648 3.056130 2.141370 3.068204 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074582 1.824849 0.000000 14 C 2.506405 3.486472 2.766985 0.000000 15 H 3.253103 4.145184 3.603736 1.085975 0.000000 16 H 2.652981 3.721344 2.477089 1.084479 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1932715 2.4941482 1.9085923 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 220.5842974298 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 -0.000279 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690989233 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 3.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-04 5.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-06 3.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-12 1.30D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101746 -0.000439419 -0.000069831 2 1 0.000084998 -0.000109947 -0.000215609 3 6 -0.000382793 0.000483820 -0.000159883 4 1 -0.000042345 0.000010699 -0.000023629 5 1 -0.000132433 0.000126164 0.000220031 6 6 -0.000020499 -0.000060544 0.000057410 7 1 0.000003985 -0.000014468 0.000014089 8 1 -0.000011274 0.000003693 0.000017987 9 6 0.000101750 -0.000439419 0.000069832 10 1 -0.000084997 -0.000109948 0.000215610 11 6 0.000382789 0.000483825 0.000159882 12 1 0.000042345 0.000010699 0.000023629 13 1 0.000132432 0.000126165 -0.000220032 14 6 0.000020499 -0.000060544 -0.000057409 15 1 -0.000003985 -0.000014468 -0.000014089 16 1 0.000011274 0.000003693 -0.000017988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483825 RMS 0.000179455 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 = 0.238609225 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 10.99813 # 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 -1.539999 -0.022916 0.279340 2 1 0 -1.795652 0.073404 1.321449 3 6 0 -1.919654 -1.090994 -0.388597 4 1 0 -2.485696 -1.876827 0.074323 5 1 0 -1.675917 -1.227004 -1.426382 6 6 0 -0.722369 1.108918 -0.289302 7 1 0 -1.195785 2.055235 -0.044454 8 1 0 -0.676870 1.034353 -1.370323 9 6 0 1.539999 -0.022903 -0.279340 10 1 0 1.795652 0.073418 -1.321449 11 6 0 1.919664 -1.090975 0.388599 12 1 0 2.485713 -1.876804 -0.074319 13 1 0 1.675928 -1.226985 1.426384 14 6 0 0.722359 1.108926 0.289300 15 1 0 1.195766 2.055246 0.044450 16 1 0 0.676860 1.034362 1.370321 --------------------------------------------------------------------- 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 1.074664 1.824864 0.000000 6 C 1.507621 2.195164 2.506584 3.486576 2.767442 7 H 2.131206 2.480562 3.246718 4.139938 3.593514 8 H 2.141074 3.069322 2.650546 3.719384 2.472847 9 C 3.130257 3.701131 3.622423 4.446159 3.620453 10 H 3.701131 4.458966 4.003693 4.907298 3.708625 11 C 3.622423 4.003693 3.917192 4.485925 4.029995 12 H 4.446159 4.907297 4.485925 4.973630 4.423740 13 H 3.620453 3.708625 4.029995 4.423740 4.401493 14 C 2.529709 2.911704 3.504201 4.387773 3.761896 15 H 3.443594 3.808807 4.448842 5.386581 4.602508 16 H 2.687479 2.653140 3.788511 4.489587 4.297777 6 7 8 9 10 6 C 0.000000 7 H 1.086089 0.000000 8 H 1.084545 1.751971 0.000000 9 C 2.529709 3.443594 2.687479 0.000000 10 H 2.911704 3.808807 2.653140 1.077324 0.000000 11 C 3.504201 4.448842 3.788511 1.315700 2.072548 12 H 4.387772 5.386580 4.489587 2.091257 2.415550 13 H 3.761896 4.602507 4.297777 2.092317 3.042363 14 C 1.556284 2.164756 2.172039 1.507621 2.195164 15 H 2.164756 2.393203 2.559408 2.131206 2.480562 16 H 2.172039 2.559408 3.056750 2.141074 3.069322 11 12 13 14 15 11 C 0.000000 12 H 1.073421 0.000000 13 H 1.074664 1.824864 0.000000 14 C 2.506584 3.486576 2.767442 0.000000 15 H 3.246718 4.139938 3.593514 1.086089 0.000000 16 H 2.650546 3.719384 2.472847 1.084545 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2299241 2.4624922 1.8969701 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 220.3769879538 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691084661 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-04 5.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.37D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101609 -0.000444073 -0.000070865 2 1 0.000084964 -0.000111580 -0.000245342 3 6 -0.000317207 0.000476190 -0.000150805 4 1 -0.000035631 0.000008688 -0.000027158 5 1 -0.000125181 0.000127396 0.000251029 6 6 -0.000023369 -0.000043328 0.000062246 7 1 0.000006757 -0.000018615 0.000014158 8 1 -0.000012905 0.000005319 0.000024932 9 6 0.000101613 -0.000444073 0.000070866 10 1 -0.000084963 -0.000111580 0.000245342 11 6 0.000317203 0.000476194 0.000150804 12 1 0.000035631 0.000008689 0.000027158 13 1 0.000125180 0.000127397 -0.000251030 14 6 0.000023369 -0.000043328 -0.000062245 15 1 -0.000006757 -0.000018615 -0.000014158 16 1 0.000012905 0.000005319 -0.000024932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476194 RMS 0.000176450 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 = 0.277247846 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.31242 # 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 -1.537645 -0.029698 0.280104 2 1 0 -1.770919 0.050411 1.328849 3 6 0 -1.941531 -1.081925 -0.398682 4 1 0 -2.505414 -1.870631 0.061949 5 1 0 -1.720988 -1.201478 -1.443726 6 6 0 -0.723487 1.106041 -0.285733 7 1 0 -1.197143 2.050430 -0.033524 8 1 0 -0.683407 1.037458 -1.367427 9 6 0 1.537645 -0.029684 -0.280104 10 1 0 1.770919 0.050425 -1.328849 11 6 0 1.941541 -1.081907 0.398684 12 1 0 2.505432 -1.870608 -0.061945 13 1 0 1.720999 -1.201460 1.443728 14 6 0 0.723477 1.106049 0.285731 15 1 0 1.197124 2.050441 0.033520 16 1 0 0.683397 1.037467 1.367425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.091220 2.415558 1.073407 0.000000 5 H 2.092432 3.042514 1.074732 1.824869 0.000000 6 C 1.507623 2.195073 2.506708 3.486649 2.767779 7 H 2.131017 2.487037 3.240232 4.134659 3.583014 8 H 2.140771 3.070318 2.648231 3.717500 2.468853 9 C 3.125899 3.679911 3.636748 4.455605 3.653192 10 H 3.679911 4.428090 3.991204 4.889969 3.711317 11 C 3.636748 3.991204 3.964094 4.528895 4.101572 12 H 4.455605 4.889969 4.528895 5.012377 4.496630 13 H 3.653192 3.711317 4.101572 4.496630 4.492736 14 C 2.530341 2.902495 3.515383 4.397322 3.780359 15 H 3.444814 3.806216 4.455297 5.392996 4.612224 16 H 2.693351 2.645645 3.808045 4.508861 4.323947 6 7 8 9 10 6 C 0.000000 7 H 1.086199 0.000000 8 H 1.084607 1.751951 0.000000 9 C 2.530341 3.444814 2.693351 0.000000 10 H 2.902495 3.806216 2.645645 1.077358 0.000000 11 C 3.515383 4.455297 3.808045 1.315696 2.072597 12 H 4.397322 5.392996 4.508860 2.091220 2.415558 13 H 3.780359 4.612224 4.323947 2.092432 3.042514 14 C 1.555724 2.163923 2.171856 1.507623 2.195073 15 H 2.163923 2.395206 2.554444 2.131017 2.487037 16 H 2.171856 2.554444 3.057380 2.140771 3.070318 11 12 13 14 15 11 C 0.000000 12 H 1.073407 0.000000 13 H 1.074732 1.824869 0.000000 14 C 2.506708 3.486649 2.767779 0.000000 15 H 3.240232 4.134659 3.583014 1.086199 0.000000 16 H 2.648231 3.717500 2.468853 1.084607 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2674485 2.4326664 1.8859167 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 220.1861028408 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:\Computational\Tutorial\Chair Boat\chair_IRC.chk" B after Tr= 0.000000 0.000286 0.000000 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691173453 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= 6.61D-06 3.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-10 2.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.45D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-15 8.10D-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 -0.000104391 -0.000442628 -0.000073616 2 1 0.000081960 -0.000109961 -0.000268635 3 6 -0.000266870 0.000467024 -0.000139302 4 1 -0.000030505 0.000007921 -0.000029847 5 1 -0.000116563 0.000125400 0.000275210 6 6 -0.000024766 -0.000031314 0.000063178 7 1 0.000009252 -0.000022426 0.000013265 8 1 -0.000013760 0.000005981 0.000030581 9 6 0.000104395 -0.000442627 0.000073617 10 1 -0.000081959 -0.000109961 0.000268636 11 6 0.000266865 0.000467028 0.000139301 12 1 0.000030505 0.000007921 0.000029846 13 1 0.000116562 0.000125401 -0.000275211 14 6 0.000024766 -0.000031314 -0.000063177 15 1 -0.000009252 -0.000022426 -0.000013265 16 1 0.000013760 0.000005981 -0.000030581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467028 RMS 0.000173972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.310038870 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.62674 # 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 -1.534901 -0.036888 0.280605 2 1 0 -1.745469 0.026000 1.335335 3 6 0 -1.962919 -1.072622 -0.408684 4 1 0 -2.524280 -1.864647 0.049292 5 1 0 -1.765859 -1.174691 -1.460310 6 6 0 -0.724677 1.103313 -0.281930 7 1 0 -1.198647 2.045473 -0.021647 8 1 0 -0.690343 1.041379 -1.364280 9 6 0 1.534901 -0.036875 -0.280605 10 1 0 1.745469 0.026013 -1.335335 11 6 0 1.962929 -1.072603 0.408686 12 1 0 2.524297 -1.864624 -0.049289 13 1 0 1.765869 -1.174672 1.460312 14 6 0 0.724667 1.103320 0.281928 15 1 0 1.198628 2.045484 0.021643 16 1 0 0.690333 1.041388 1.364278 --------------------------------------------------------------------- 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 1.074787 1.824867 0.000000 6 C 1.507636 2.195032 2.506791 3.486699 2.768021 7 H 2.130880 2.493729 3.233639 4.129331 3.572245 8 H 2.140464 3.071191 2.646057 3.715711 2.465142 9 C 3.120679 3.657327 3.650195 4.463915 3.685288 10 H 3.657327 4.395353 3.977163 4.870580 3.713049 11 C 3.650195 3.977163 4.010035 4.570727 4.172221 12 H 4.463915 4.870580 4.570727 5.049540 4.568635 13 H 3.685287 3.713049 4.172221 4.568635 4.582918 14 C 2.530953 2.893416 3.526299 4.406655 3.798347 15 H 3.446086 3.804183 4.461294 5.399068 4.621027 16 H 2.699758 2.639125 3.827817 4.528572 4.349964 6 7 8 9 10 6 C 0.000000 7 H 1.086305 0.000000 8 H 1.084665 1.751925 0.000000 9 C 2.530953 3.446086 2.699758 0.000000 10 H 2.893416 3.804183 2.639125 1.077381 0.000000 11 C 3.526299 4.461294 3.827817 1.315699 2.072645 12 H 4.406655 5.399068 4.528572 2.091191 2.415574 13 H 3.798347 4.621027 4.349964 2.092540 3.042648 14 C 1.555163 2.163086 2.171655 1.507636 2.195032 15 H 2.163086 2.397665 2.548964 2.130880 2.493729 16 H 2.171655 2.548964 3.057989 2.140464 3.071191 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074787 1.824867 0.000000 14 C 2.506791 3.486699 2.768021 0.000000 15 H 3.233639 4.129331 3.572245 1.086305 0.000000 16 H 2.646057 3.715711 2.465142 1.084665 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3063265 2.4042539 1.8752361 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 220.0081632329 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:\Computational\Tutorial\Chair Boat\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691256456 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= 7.25D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-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= 4.25D-15 8.35D-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 -0.000109132 -0.000437407 -0.000077590 2 1 0.000076638 -0.000105996 -0.000286693 3 6 -0.000225546 0.000456968 -0.000125750 4 1 -0.000026553 0.000007772 -0.000031642 5 1 -0.000106665 0.000121040 0.000293939 6 6 -0.000025101 -0.000022907 0.000061660 7 1 0.000011245 -0.000025505 0.000011851 8 1 -0.000013996 0.000006034 0.000034769 9 6 0.000109137 -0.000437407 0.000077591 10 1 -0.000076637 -0.000105996 0.000286694 11 6 0.000225541 0.000456971 0.000125749 12 1 0.000026553 0.000007772 0.000031642 13 1 0.000106664 0.000121040 -0.000293940 14 6 0.000025101 -0.000022907 -0.000061659 15 1 -0.000011245 -0.000025505 -0.000011851 16 1 0.000013996 0.000006034 -0.000034769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456971 RMS 0.000171461 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 = 0.338793290 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.94108 # 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 -1.531894 -0.044403 0.280792 2 1 0 -1.719560 0.000462 1.340766 3 6 0 -1.983963 -1.063085 -0.418502 4 1 0 -2.542579 -1.858742 0.036496 5 1 0 -1.810545 -1.146854 -1.475940 6 6 0 -0.725896 1.100656 -0.277999 7 1 0 -1.200223 2.040345 -0.009154 8 1 0 -0.697487 1.045864 -1.360960 9 6 0 1.531895 -0.044389 -0.280792 10 1 0 1.719560 0.000475 -1.340766 11 6 0 1.983972 -1.063066 0.418504 12 1 0 2.542596 -1.858718 -0.036493 13 1 0 1.810556 -1.146835 1.475943 14 6 0 0.725885 1.100663 0.277997 15 1 0 1.200204 2.040356 0.009150 16 1 0 0.697477 1.045873 1.360958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072694 0.000000 4 H 2.091169 2.415598 1.073380 0.000000 5 H 2.092642 3.042769 1.074834 1.824862 0.000000 6 C 1.507661 2.195039 2.506841 3.486729 2.768182 7 H 2.130785 2.500623 3.226932 4.123939 3.561207 8 H 2.140156 3.071941 2.644034 3.714025 2.461734 9 C 3.114832 3.633651 3.663053 4.471451 3.716950 10 H 3.633651 4.360982 3.962047 4.849677 3.714335 11 C 3.663053 3.962047 4.055254 4.611799 4.241969 12 H 4.471451 4.849677 4.611799 5.085698 4.639892 13 H 3.716950 3.714335 4.241969 4.639892 4.671829 14 C 2.531551 2.884463 3.536975 4.415796 3.815902 15 H 3.447372 3.802551 4.466895 5.404825 4.629083 16 H 2.706577 2.633508 3.847636 4.548510 4.375639 6 7 8 9 10 6 C 0.000000 7 H 1.086407 0.000000 8 H 1.084718 1.751889 0.000000 9 C 2.531551 3.447372 2.706577 0.000000 10 H 2.884463 3.802551 2.633508 1.077393 0.000000 11 C 3.536975 4.466895 3.847636 1.315709 2.072694 12 H 4.415796 5.404825 4.548510 2.091169 2.415598 13 H 3.815902 4.629083 4.375639 2.092642 3.042769 14 C 1.554606 2.162256 2.171444 1.507661 2.195039 15 H 2.162256 2.400498 2.543117 2.130785 2.500623 16 H 2.171444 2.543117 3.058555 2.140156 3.071941 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074834 1.824862 0.000000 14 C 2.506841 3.486729 2.768182 0.000000 15 H 3.226932 4.123939 3.561207 1.086407 0.000000 16 H 2.644034 3.714025 2.461734 1.084718 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3469523 2.3769417 1.8647813 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 219.8404564425 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:\Computational\Tutorial\Chair Boat\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691333927 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= 3.05D-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 -0.000115414 -0.000429467 -0.000082259 2 1 0.000069537 -0.000100273 -0.000300786 3 6 -0.000188549 0.000445881 -0.000110304 4 1 -0.000023358 0.000007890 -0.000032623 5 1 -0.000095599 0.000114889 0.000308623 6 6 -0.000024643 -0.000016789 0.000058424 7 1 0.000012751 -0.000027811 0.000010103 8 1 -0.000013746 0.000005678 0.000037684 9 6 0.000115418 -0.000429467 0.000082260 10 1 -0.000069536 -0.000100273 0.000300786 11 6 0.000188544 0.000445884 0.000110303 12 1 0.000023358 0.000007890 0.000032623 13 1 0.000095598 0.000114889 -0.000308624 14 6 0.000024643 -0.000016789 -0.000058424 15 1 -0.000012751 -0.000027811 -0.000010103 16 1 0.000013746 0.000005678 -0.000037684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445884 RMS 0.000168654 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 = 0.366048967 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.25541 # 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 -1.528722 -0.052182 0.280627 2 1 0 -1.693389 -0.025990 1.345044 3 6 0 -2.004767 -1.053316 -0.428069 4 1 0 -2.560520 -1.852817 0.023655 5 1 0 -1.855058 -1.118117 -1.490491 6 6 0 -0.727115 1.098013 -0.274016 7 1 0 -1.201825 2.035031 0.003721 8 1 0 -0.704707 1.050731 -1.357520 9 6 0 1.528723 -0.052168 -0.280627 10 1 0 1.693390 -0.025977 -1.345044 11 6 0 2.004776 -1.053297 0.428071 12 1 0 2.560537 -1.852793 -0.023651 13 1 0 1.855068 -1.118097 1.490493 14 6 0 0.727105 1.098021 0.274014 15 1 0 1.201806 2.035042 -0.003725 16 1 0 0.704697 1.050740 1.357518 --------------------------------------------------------------------- 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 2.415632 1.073367 0.000000 5 H 2.092743 3.042882 1.074873 1.824855 0.000000 6 C 1.507698 2.195091 2.506859 3.486744 2.768266 7 H 2.130726 2.507706 3.220100 4.118472 3.549890 8 H 2.139847 3.072568 2.642167 3.712449 2.458635 9 C 3.108533 3.609086 3.675538 4.478485 3.748331 10 H 3.609086 4.325141 3.946217 4.827673 3.715563 11 C 3.675538 3.946217 4.099928 4.652388 4.310847 12 H 4.478485 4.827673 4.652388 5.121276 4.710504 13 H 3.748331 3.715563 4.310847 4.710504 4.759338 14 C 2.532146 2.875639 3.547435 4.424771 3.833055 15 H 3.448644 3.801209 4.472151 5.410295 4.636518 16 H 2.713723 2.628749 3.867372 4.568531 4.400846 6 7 8 9 10 6 C 0.000000 7 H 1.086503 0.000000 8 H 1.084767 1.751842 0.000000 9 C 2.532146 3.448644 2.713723 0.000000 10 H 2.875639 3.801209 2.628749 1.077397 0.000000 11 C 3.547435 4.472151 3.867372 1.315727 2.072748 12 H 4.424771 5.410295 4.568531 2.091155 2.415632 13 H 3.833055 4.636518 4.400846 2.092743 3.042882 14 C 1.554057 2.161439 2.171227 1.507698 2.195091 15 H 2.161439 2.403642 2.537011 2.130726 2.507706 16 H 2.171227 2.537011 3.059062 2.139847 3.072568 11 12 13 14 15 11 C 0.000000 12 H 1.073367 0.000000 13 H 1.074873 1.824855 0.000000 14 C 2.506859 3.486744 2.768266 0.000000 15 H 3.220100 4.118472 3.549890 1.086503 0.000000 16 H 2.642167 3.712449 2.458635 1.084767 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3896455 2.3505015 1.8544446 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 219.6809150198 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:\Computational\Tutorial\Chair Boat\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691405660 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= 4.59D-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= 4.46D-15 8.46D-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 -0.000123110 -0.000419040 -0.000087139 2 1 0.000060999 -0.000093100 -0.000311812 3 6 -0.000152462 0.000433189 -0.000092922 4 1 -0.000020575 0.000008078 -0.000032867 5 1 -0.000083401 0.000107250 0.000320277 6 6 -0.000023542 -0.000011996 0.000053757 7 1 0.000013850 -0.000029401 0.000008078 8 1 -0.000013100 0.000005018 0.000039556 9 6 0.000123114 -0.000419039 0.000087139 10 1 -0.000060998 -0.000093100 0.000311812 11 6 0.000152458 0.000433191 0.000092921 12 1 0.000020575 0.000008078 0.000032866 13 1 0.000083400 0.000107250 -0.000320278 14 6 0.000023542 -0.000011996 -0.000053757 15 1 -0.000013849 -0.000029401 -0.000008078 16 1 0.000013100 0.000005019 -0.000039556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433191 RMS 0.000165399 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 = 0.394524305 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.56975 # 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 -1.525464 -0.060177 0.280087 2 1 0 -1.667120 -0.053189 1.348104 3 6 0 -2.025413 -1.043314 -0.437338 4 1 0 -2.578271 -1.846795 0.010835 5 1 0 -1.899396 -1.088598 -1.503871 6 6 0 -0.728315 1.095340 -0.270039 7 1 0 -1.203416 2.029519 0.016797 8 1 0 -0.711904 1.055836 -1.354007 9 6 0 1.525465 -0.060163 -0.280087 10 1 0 1.667120 -0.053176 -1.348103 11 6 0 2.025423 -1.043295 0.437340 12 1 0 2.578288 -1.846771 -0.010831 13 1 0 1.899406 -1.088577 1.503873 14 6 0 0.728305 1.095347 0.270037 15 1 0 1.203397 2.029531 -0.016800 16 1 0 0.711894 1.055845 1.354005 --------------------------------------------------------------------- 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 2.092840 3.042989 1.074906 1.824848 0.000000 6 C 1.507748 2.195190 2.506849 3.486744 2.768276 7 H 2.130696 2.514970 3.213133 4.112916 3.538287 8 H 2.139539 3.073072 2.640458 3.710982 2.455849 9 C 3.101929 3.583804 3.687824 4.485235 3.779549 10 H 3.583804 4.287970 3.929971 4.804907 3.717041 11 C 3.687824 3.929971 4.144193 4.692709 4.378876 12 H 4.485235 4.804907 4.692709 5.156604 4.780549 13 H 3.779549 3.717041 4.378876 4.780549 4.845350 14 C 2.532748 2.866954 3.557698 4.433602 3.849828 15 H 3.449884 3.800072 4.477102 5.415503 4.643428 16 H 2.721135 2.624824 3.886931 4.588531 4.425486 6 7 8 9 10 6 C 0.000000 7 H 1.086594 0.000000 8 H 1.084811 1.751783 0.000000 9 C 2.532748 3.449884 2.721135 0.000000 10 H 2.866954 3.800072 2.624824 1.077392 0.000000 11 C 3.557698 4.477102 3.886931 1.315754 2.072806 12 H 4.433602 5.415503 4.588531 2.091149 2.415679 13 H 3.849828 4.643428 4.425486 2.092840 3.042989 14 C 1.553520 2.160637 2.171009 1.507748 2.195190 15 H 2.160637 2.407047 2.530727 2.130696 2.514970 16 H 2.171009 2.530727 3.059498 2.139539 3.073072 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.074906 1.824848 0.000000 14 C 2.506849 3.486744 2.768276 0.000000 15 H 3.213133 4.112916 3.538287 1.086594 0.000000 16 H 2.640458 3.710982 2.455849 1.084811 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4346804 2.3247575 1.8441427 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 219.5278669932 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:\Computational\Tutorial\Chair Boat\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691471065 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 2.40D-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= 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 -0.000132230 -0.000405929 -0.000091809 2 1 0.000051206 -0.000084612 -0.000320208 3 6 -0.000114778 0.000418151 -0.000073438 4 1 -0.000017943 0.000008208 -0.000032393 5 1 -0.000070033 0.000098240 0.000329432 6 6 -0.000021868 -0.000007858 0.000047707 7 1 0.000014604 -0.000030308 0.000005779 8 1 -0.000012103 0.000004107 0.000040534 9 6 0.000132233 -0.000405928 0.000091810 10 1 -0.000051205 -0.000084612 0.000320208 11 6 0.000114774 0.000418153 0.000073437 12 1 0.000017943 0.000008208 0.000032393 13 1 0.000070032 0.000098240 -0.000329432 14 6 0.000021868 -0.000007858 -0.000047707 15 1 -0.000014604 -0.000030308 -0.000005779 16 1 0.000012103 0.000004107 -0.000040534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418153 RMS 0.000161598 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 = 0.427353300 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.88409 # 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 -1.522195 -0.068345 0.279152 2 1 0 -1.640909 -0.080983 1.349898 3 6 0 -2.045974 -1.033079 -0.446271 4 1 0 -2.595980 -1.840606 -0.001905 5 1 0 -1.943550 -1.058403 -1.516015 6 6 0 -0.729479 1.092594 -0.266118 7 1 0 -1.204967 2.023802 0.029912 8 1 0 -0.718988 1.061054 -1.350460 9 6 0 1.522196 -0.068332 -0.279152 10 1 0 1.640909 -0.080970 -1.349897 11 6 0 2.045984 -1.033059 0.446273 12 1 0 2.595997 -1.840582 0.001909 13 1 0 1.943559 -1.058382 1.516017 14 6 0 0.729469 1.092601 0.266116 15 1 0 1.204948 2.023814 -0.029916 16 1 0 0.718979 1.061063 1.350458 --------------------------------------------------------------------- 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 3.043090 1.074935 1.824839 0.000000 6 C 1.507812 2.195334 2.506811 3.486732 2.768212 7 H 2.130689 2.522405 3.206021 4.107260 3.526384 8 H 2.139233 3.073453 2.638909 3.709627 2.453376 9 C 3.095160 3.557976 3.700068 4.491903 3.810703 10 H 3.557976 4.249614 3.913587 4.781698 3.719048 11 C 3.700068 3.913587 4.188168 4.732951 4.446076 12 H 4.491903 4.781698 4.732951 5.191979 4.850091 13 H 3.810703 3.719048 4.446076 4.850091 4.929791 14 C 2.533369 2.858421 3.567786 4.442314 3.866243 15 H 3.451081 3.799072 4.481790 5.420478 4.649901 16 H 2.728758 2.621705 3.906230 4.608419 4.449479 6 7 8 9 10 6 C 0.000000 7 H 1.086679 0.000000 8 H 1.084851 1.751710 0.000000 9 C 2.533369 3.451081 2.728758 0.000000 10 H 2.858421 3.799072 2.621705 1.077380 0.000000 11 C 3.567786 4.481790 3.906230 1.315787 2.072870 12 H 4.442314 5.420478 4.608419 2.091152 2.415742 13 H 3.866243 4.649901 4.449479 2.092936 3.043090 14 C 1.552997 2.159854 2.170793 1.507812 2.195334 15 H 2.159854 2.410657 2.524336 2.130689 2.522405 16 H 2.170793 2.524336 3.059854 2.139233 3.073453 11 12 13 14 15 11 C 0.000000 12 H 1.073344 0.000000 13 H 1.074935 1.824839 0.000000 14 C 2.506811 3.486732 2.768212 0.000000 15 H 3.206021 4.107260 3.526384 1.086679 0.000000 16 H 2.638909 3.709627 2.453376 1.084851 1.751710 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): 5.4823192 2.2995568 1.8338033 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 219.3797825788 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:\Computational\Tutorial\Chair Boat\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691529227 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 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.75D-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 -0.000142793 -0.000389782 -0.000095910 2 1 0.000040255 -0.000074868 -0.000325967 3 6 -0.000073610 0.000400010 -0.000051647 4 1 -0.000015270 0.000008176 -0.000031157 5 1 -0.000055436 0.000087891 0.000336161 6 6 -0.000019648 -0.000003907 0.000040244 7 1 0.000015033 -0.000030501 0.000003213 8 1 -0.000010775 0.000002980 0.000040652 9 6 0.000142797 -0.000389780 0.000095911 10 1 -0.000040254 -0.000074868 0.000325967 11 6 0.000073606 0.000400011 0.000051647 12 1 0.000015270 0.000008176 0.000031157 13 1 0.000055435 0.000087891 -0.000336161 14 6 0.000019648 -0.000003907 -0.000040244 15 1 -0.000015033 -0.000030501 -0.000003213 16 1 0.000010775 0.000002980 -0.000040652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400011 RMS 0.000157206 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 = 0.468601055 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 = 13.19843 # 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 -1.518996 -0.076643 0.277807 2 1 0 -1.614931 -0.109210 1.350393 3 6 0 -2.066525 -1.022610 -0.454832 4 1 0 -2.613808 -1.834174 -0.014502 5 1 0 -1.987505 -1.027644 -1.526870 6 6 0 -0.730589 1.089731 -0.262307 7 1 0 -1.206451 2.017874 0.042898 8 1 0 -0.725866 1.066248 -1.346929 9 6 0 1.518997 -0.076629 -0.277807 10 1 0 1.614932 -0.109198 -1.350393 11 6 0 2.066534 -1.022590 0.454834 12 1 0 2.613825 -1.834150 0.014506 13 1 0 1.987514 -1.027623 1.526872 14 6 0 0.730579 1.089738 0.262304 15 1 0 1.206432 2.017885 -0.042902 16 1 0 0.725856 1.066258 1.346927 --------------------------------------------------------------------- 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 2.415821 1.073334 0.000000 5 H 2.093028 3.043185 1.074958 1.824830 0.000000 6 C 1.507892 2.195523 2.506746 3.486709 2.768074 7 H 2.130697 2.529997 3.198751 4.101490 3.514171 8 H 2.138931 3.073709 2.637524 3.708387 2.451223 9 C 3.088384 3.531799 3.712436 4.498707 3.841893 10 H 3.531799 4.210257 3.897368 4.758402 3.721860 11 C 3.712436 3.897368 4.231981 4.773316 4.512472 12 H 4.498707 4.758402 4.773316 5.227713 4.919199 13 H 3.841893 3.721860 4.512472 4.919199 5.012596 14 C 2.534023 2.850058 3.577721 4.450933 3.882323 15 H 3.452226 3.798144 4.486262 5.425256 4.656033 16 H 2.736531 2.619355 3.925187 4.628104 4.472747 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751620 0.000000 9 C 2.534023 3.452226 2.736531 0.000000 10 H 2.850058 3.798144 2.619355 1.077360 0.000000 11 C 3.577721 4.486262 3.925187 1.315827 2.072939 12 H 4.450933 5.425256 4.628104 2.091165 2.415821 13 H 3.882323 4.656033 4.472747 2.093028 3.043185 14 C 1.552491 2.159088 2.170580 1.507892 2.195523 15 H 2.159088 2.414409 2.517911 2.130697 2.529997 16 H 2.170580 2.517911 3.060124 2.138931 3.073709 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824830 0.000000 14 C 2.506746 3.486709 2.768074 0.000000 15 H 3.198751 4.101490 3.514171 1.086759 0.000000 16 H 2.637524 3.708387 2.451223 1.084887 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5328436 2.2747439 1.8233528 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 219.2350456690 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:\Computational\Tutorial\Chair Boat\chair_IRC.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691578968 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= 2.50D-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 -0.000154702 -0.000370248 -0.000099137 2 1 0.000028234 -0.000063936 -0.000328668 3 6 -0.000027467 0.000378058 -0.000027389 4 1 -0.000012406 0.000007865 -0.000029060 5 1 -0.000039570 0.000076227 0.000340103 6 6 -0.000016910 0.000000216 0.000031380 7 1 0.000015102 -0.000029870 0.000000424 8 1 -0.000009126 0.000001687 0.000039833 9 6 0.000154706 -0.000370246 0.000099138 10 1 -0.000028233 -0.000063936 0.000328668 11 6 0.000027463 0.000378059 0.000027389 12 1 0.000012406 0.000007865 0.000029060 13 1 0.000039570 0.000076226 -0.000340103 14 6 0.000016910 0.000000216 -0.000031380 15 1 -0.000015101 -0.000029870 -0.000000424 16 1 0.000009126 0.000001687 -0.000039833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378059 RMS 0.000152255 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 = 0.524529110 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 = 13.51276 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 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 -0.00465 0.62866 4 -0.00965 0.94293 5 -0.01551 1.25718 6 -0.02166 1.57141 7 -0.02767 1.88562 8 -0.03324 2.19977 9 -0.03822 2.51382 10 -0.04255 2.82776 11 -0.04629 3.14169 12 -0.04954 3.45575 13 -0.05239 3.76994 14 -0.05491 4.08421 15 -0.05712 4.39852 16 -0.05907 4.71284 17 -0.06079 5.02716 18 -0.06230 5.34149 19 -0.06364 5.65582 20 -0.06481 5.97015 21 -0.06584 6.28448 22 -0.06674 6.59882 23 -0.06754 6.91316 24 -0.06823 7.22752 25 -0.06884 7.54188 26 -0.06936 7.85623 27 -0.06981 8.17058 28 -0.07018 8.48491 29 -0.07050 8.79920 30 -0.07077 9.11344 31 -0.07099 9.42759 32 -0.07117 9.74166 33 -0.07132 10.05569 34 -0.07145 10.36975 35 -0.07156 10.68390 36 -0.07167 10.99813 37 -0.07176 11.31242 38 -0.07185 11.62674 39 -0.07193 11.94108 40 -0.07201 12.25541 41 -0.07208 12.56975 42 -0.07215 12.88409 43 -0.07221 13.19843 44 -0.07226 13.51276 -------------------------------------------------------------------------- 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 -1.518996 -0.076643 0.277807 2 1 0 -1.614931 -0.109210 1.350393 3 6 0 -2.066525 -1.022610 -0.454832 4 1 0 -2.613808 -1.834174 -0.014502 5 1 0 -1.987505 -1.027644 -1.526870 6 6 0 -0.730589 1.089731 -0.262307 7 1 0 -1.206451 2.017874 0.042898 8 1 0 -0.725866 1.066248 -1.346929 9 6 0 1.518997 -0.076629 -0.277807 10 1 0 1.614932 -0.109198 -1.350393 11 6 0 2.066534 -1.022590 0.454834 12 1 0 2.613825 -1.834150 0.014506 13 1 0 1.987514 -1.027623 1.526872 14 6 0 0.730579 1.089738 0.262304 15 1 0 1.206432 2.017885 -0.042902 16 1 0 0.725856 1.066258 1.346927 --------------------------------------------------------------------- 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 2.415821 1.073334 0.000000 5 H 2.093028 3.043185 1.074958 1.824830 0.000000 6 C 1.507892 2.195523 2.506746 3.486709 2.768074 7 H 2.130697 2.529997 3.198751 4.101490 3.514171 8 H 2.138931 3.073709 2.637524 3.708387 2.451223 9 C 3.088384 3.531799 3.712436 4.498707 3.841893 10 H 3.531799 4.210257 3.897368 4.758402 3.721860 11 C 3.712436 3.897368 4.231981 4.773316 4.512472 12 H 4.498707 4.758402 4.773316 5.227713 4.919199 13 H 3.841893 3.721860 4.512472 4.919199 5.012596 14 C 2.534023 2.850058 3.577721 4.450933 3.882323 15 H 3.452226 3.798144 4.486262 5.425256 4.656033 16 H 2.736531 2.619355 3.925187 4.628104 4.472747 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751620 0.000000 9 C 2.534023 3.452226 2.736531 0.000000 10 H 2.850058 3.798144 2.619355 1.077360 0.000000 11 C 3.577721 4.486262 3.925187 1.315827 2.072939 12 H 4.450933 5.425256 4.628104 2.091165 2.415821 13 H 3.882323 4.656033 4.472747 2.093028 3.043185 14 C 1.552491 2.159088 2.170580 1.507892 2.195523 15 H 2.159088 2.414409 2.517911 2.130697 2.529997 16 H 2.170580 2.517911 3.060124 2.138931 3.073709 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824830 0.000000 14 C 2.506746 3.486709 2.768074 0.000000 15 H 3.198751 4.101490 3.514171 1.086759 0.000000 16 H 2.637524 3.708387 2.451223 1.084887 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5328436 2.2747439 1.8233528 ********************************************************************** 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 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 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 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71654 1.77845 1.97616 2.18224 2.27658 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267894 0.398271 0.548312 -0.051179 -0.054759 0.268843 2 H 0.398271 0.462422 -0.040426 -0.002170 0.002328 -0.041344 3 C 0.548312 -0.040426 5.185863 0.396278 0.399826 -0.078619 4 H -0.051179 -0.002170 0.396278 0.467699 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471517 -0.002003 6 C 0.268843 -0.041344 -0.078619 0.002621 -0.002003 5.459646 7 H -0.048455 -0.000441 0.000914 -0.000063 0.000067 0.387636 8 H -0.049950 0.002264 0.001887 0.000054 0.002350 0.391173 9 C 0.001075 0.000144 0.000818 0.000007 0.000060 -0.091707 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C 0.000818 0.000025 -0.000011 0.000009 0.000002 0.000742 12 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 13 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 14 C -0.091707 -0.000211 0.000742 -0.000071 -0.000006 0.246646 15 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044728 16 H -0.001501 0.001932 0.000117 0.000000 0.000006 -0.041275 7 8 9 10 11 12 1 C -0.048455 -0.049950 0.001075 0.000144 0.000818 0.000007 2 H -0.000441 0.002264 0.000144 0.000013 0.000025 0.000000 3 C 0.000914 0.001887 0.000818 0.000025 -0.000011 0.000009 4 H -0.000063 0.000054 0.000007 0.000000 0.000009 0.000000 5 H 0.000067 0.002350 0.000060 0.000032 0.000002 0.000000 6 C 0.387636 0.391173 -0.091707 -0.000211 0.000742 -0.000071 7 H 0.504488 -0.023300 0.003914 -0.000032 -0.000048 0.000001 8 H -0.023300 0.500306 -0.001501 0.001932 0.000117 0.000000 9 C 0.003914 -0.001501 5.267894 0.398271 0.548312 -0.051179 10 H -0.000032 0.001932 0.398271 0.462422 -0.040426 -0.002170 11 C -0.000048 0.000117 0.548312 -0.040426 5.185863 0.396278 12 H 0.000001 0.000000 -0.051179 -0.002170 0.396278 0.467699 13 H 0.000000 0.000006 -0.054759 0.002328 0.399826 -0.021811 14 C -0.044728 -0.041275 0.268843 -0.041344 -0.078619 0.002621 15 H -0.001539 -0.000989 -0.048455 -0.000441 0.000914 -0.000063 16 H -0.000989 0.002894 -0.049950 0.002264 0.001887 0.000054 13 14 15 16 1 C 0.000060 -0.091707 0.003914 -0.001501 2 H 0.000032 -0.000211 -0.000032 0.001932 3 C 0.000002 0.000742 -0.000048 0.000117 4 H 0.000000 -0.000071 0.000001 0.000000 5 H 0.000000 -0.000006 0.000000 0.000006 6 C -0.000006 0.246646 -0.044728 -0.041275 7 H 0.000000 -0.044728 -0.001539 -0.000989 8 H 0.000006 -0.041275 -0.000989 0.002894 9 C -0.054759 0.268843 -0.048455 -0.049950 10 H 0.002328 -0.041344 -0.000441 0.002264 11 C 0.399826 -0.078619 0.000914 0.001887 12 H -0.021811 0.002621 -0.000063 0.000054 13 H 0.471517 -0.002003 0.000067 0.002350 14 C -0.002003 5.459646 0.387636 0.391173 15 H 0.000067 0.387636 0.504488 -0.023300 16 H 0.002350 0.391173 -0.023300 0.500306 Mulliken charges: 1 1 C -0.191788 2 H 0.217192 3 C -0.415690 4 H 0.208625 5 H 0.202392 6 C -0.457340 7 H 0.222576 8 H 0.214033 9 C -0.191788 10 H 0.217192 11 C -0.415690 12 H 0.208625 13 H 0.202392 14 C -0.457340 15 H 0.222576 16 H 0.214033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025404 3 C -0.004673 6 C -0.020731 9 C 0.025404 11 C -0.004673 14 C -0.020731 APT charges: 1 1 C -0.480140 2 H 0.423336 3 C -0.903158 4 H 0.595984 5 H 0.394927 6 C -0.914512 7 H 0.501429 8 H 0.382133 9 C -0.480140 10 H 0.423336 11 C -0.903158 12 H 0.595984 13 H 0.394927 14 C -0.914512 15 H 0.501429 16 H 0.382133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056804 3 C 0.087753 6 C -0.030950 9 C -0.056804 11 C 0.087753 14 C -0.030950 Electronic spatial extent (au): = 723.7100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1944 ZZ= -36.3209 XY= 0.0000 XZ= -0.5881 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1267 YY= 0.6266 ZZ= 2.5001 XY= 0.0000 XZ= -0.5881 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.6047 ZZZ= 0.0000 XYY= -0.0001 XXY= -7.6822 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1670 YYZ= 0.0000 XYZ= -0.9345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2072 YYYY= -258.7868 ZZZZ= -99.8201 XXXY= -0.0014 XXXZ= -38.0074 YYYX= -0.0007 YYYZ= -0.0001 ZZZX= -28.6756 ZZZY= 0.0000 XXYY= -131.7692 XXZZ= -117.7577 YYZZ= -63.0236 XXYZ= -0.0001 YYXZ= -11.5311 ZZXY= -0.0003 N-N= 2.192350456690D+02 E-N=-9.767313660113D+02 KE= 2.312753278724D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.614 0.000 52.552 4.476 0.000 52.013 This type of calculation cannot be archived. TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 5 minutes 33.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:08:18 2015.