Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74165/Gau-22974.inp -scrdir=/home/scan-user-1/run/74165/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22975. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 10-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4004298.cx1b/rwf ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; -------------------------- Cope chair TS IRC 50 steps -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97763 1.20577 0.25673 H -1.3017 2.12521 -0.19866 H -0.82349 1.27768 1.31741 C -1.41249 -0.00058 -0.27772 C -0.97663 -1.20653 0.25683 H -1.80424 -0.00074 -1.27971 H -1.29996 -2.12633 -0.19832 H -0.82223 -1.27814 1.31749 C 0.97761 -1.20577 -0.25683 H 1.30167 -2.12527 0.19846 H 0.82332 -1.27761 -1.3175 C 1.41252 0.00053 0.27768 C 0.97662 1.20657 -0.2567 H 1.80432 0.00062 1.27966 H 1.2999 2.12631 0.19863 H 0.82238 1.27834 -1.31738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977625 1.205772 0.256729 2 1 0 -1.301699 2.125210 -0.198658 3 1 0 -0.823488 1.277677 1.317412 4 6 0 -1.412486 -0.000578 -0.277719 5 6 0 -0.976626 -1.206527 0.256825 6 1 0 -1.804245 -0.000743 -1.279708 7 1 0 -1.299956 -2.126329 -0.198323 8 1 0 -0.822227 -1.278137 1.317493 9 6 0 0.977610 -1.205775 -0.256830 10 1 0 1.301669 -2.125270 0.198458 11 1 0 0.823322 -1.277613 -1.317498 12 6 0 1.412515 0.000530 0.277684 13 6 0 0.976615 1.206568 -0.256701 14 1 0 1.804317 0.000617 1.279655 15 1 0 1.299903 2.126310 0.198629 16 1 0 0.822382 1.278339 -1.317384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 H 1.074233 1.801517 0.000000 4 C 1.389252 2.130141 2.127275 0.000000 5 C 2.412299 3.378403 2.705470 1.389253 0.000000 6 H 2.121230 2.437396 3.056350 1.075852 2.121274 7 H 3.378441 4.251539 3.756559 2.130207 1.075983 8 H 2.705397 3.756511 2.555815 2.127267 1.074236 9 C 3.146783 4.036594 3.448149 2.676844 2.020614 10 H 4.036634 5.000180 4.165141 3.479612 2.457259 11 H 3.448014 4.164939 4.022965 2.776832 2.392354 12 C 2.676905 3.479673 2.777022 2.879081 2.676830 13 C 2.020561 2.457231 2.392334 2.676836 3.146726 14 H 3.199684 4.043098 2.921929 3.573967 3.199534 15 H 2.457214 2.631762 2.545711 3.479600 4.036555 16 H 2.392305 2.545674 3.106612 2.776899 3.448061 6 7 8 9 10 6 H 0.000000 7 H 2.437584 0.000000 8 H 3.056395 1.801486 0.000000 9 C 3.199546 2.457265 2.392309 0.000000 10 H 4.042931 2.631708 2.545742 1.075999 0.000000 11 H 2.921631 2.545816 3.106607 1.074236 1.801517 12 C 3.573936 3.479599 2.776736 1.389251 2.130161 13 C 3.199582 4.036630 3.447851 2.412343 3.378457 14 H 4.424032 4.042874 2.921537 2.121229 2.437424 15 H 4.042965 5.000178 4.164799 3.378477 4.251581 16 H 2.921753 4.165139 4.022796 2.705493 3.756601 11 12 13 14 15 11 H 0.000000 12 C 2.127300 0.000000 13 C 2.705539 1.389282 0.000000 14 H 3.056375 1.075851 2.121273 0.000000 15 H 3.756656 2.130229 1.075996 2.437545 0.000000 16 H 2.555952 2.127274 1.074238 3.056368 1.801493 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): 4.5907425 4.0334387 2.4715873 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7575141304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.619322470 A.U. after 10 cycles Convg = 0.6336D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-01 2.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.09D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 2.29D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -1.10053 -1.03226 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50752 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33707 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20673 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34107 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98265 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12132 1.14692 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48861 1.61264 1.62744 1.67683 Alpha virt. eigenvalues -- 1.77717 1.95832 2.00058 2.28239 2.30806 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373087 0.387648 0.397086 0.438432 -0.112860 -0.042376 2 H 0.387648 0.471759 -0.024072 -0.044488 0.003386 -0.002378 3 H 0.397086 -0.024072 0.474380 -0.049734 0.000554 0.002274 4 C 0.438432 -0.044488 -0.049734 5.303735 0.438476 0.407687 5 C -0.112860 0.003386 0.000554 0.438476 5.373086 -0.042368 6 H -0.042376 -0.002378 0.002274 0.407687 -0.042368 0.468719 7 H 0.003385 -0.000062 -0.000042 -0.044475 0.387646 -0.002377 8 H 0.000555 -0.000042 0.001855 -0.049738 0.397087 0.002274 9 C -0.018448 0.000187 0.000460 -0.055790 0.093294 0.000216 10 H 0.000187 0.000000 -0.000011 0.001083 -0.010545 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006387 -0.020994 0.000398 12 C -0.055784 0.001083 -0.006384 -0.052643 -0.055795 0.000010 13 C 0.093342 -0.010548 -0.020995 -0.055795 -0.018451 0.000217 14 H 0.000217 -0.000016 0.000397 0.000010 0.000216 0.000004 15 H -0.010549 -0.000292 -0.000563 0.001083 0.000187 -0.000016 16 H -0.020997 -0.000563 0.000959 -0.006385 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000555 -0.018448 0.000187 0.000460 -0.055784 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001855 0.000460 -0.000011 -0.000005 -0.006384 4 C -0.044475 -0.049738 -0.055790 0.001083 -0.006387 -0.052643 5 C 0.387646 0.397087 0.093294 -0.010545 -0.020994 -0.055795 6 H -0.002377 0.002274 0.000216 -0.000016 0.000398 0.000010 7 H 0.471739 -0.024075 -0.010545 -0.000292 -0.000563 0.001082 8 H -0.024075 0.474388 -0.020996 -0.000562 0.000959 -0.006387 9 C -0.010545 -0.020996 5.373085 0.387646 0.397085 0.438473 10 H -0.000292 -0.000562 0.387646 0.471754 -0.024073 -0.044485 11 H -0.000563 0.000959 0.397085 -0.024073 0.474380 -0.049731 12 C 0.001082 -0.006387 0.438473 -0.044485 -0.049731 5.303720 13 C 0.000187 0.000461 -0.112849 0.003385 0.000555 0.438441 14 H -0.000016 0.000398 -0.042378 -0.002378 0.002274 0.407687 15 H 0.000000 -0.000011 0.003385 -0.000062 -0.000042 -0.044474 16 H -0.000011 -0.000005 0.000555 -0.000042 0.001855 -0.049738 13 14 15 16 1 C 0.093342 0.000217 -0.010549 -0.020997 2 H -0.010548 -0.000016 -0.000292 -0.000563 3 H -0.020995 0.000397 -0.000563 0.000959 4 C -0.055795 0.000010 0.001083 -0.006385 5 C -0.018451 0.000216 0.000187 0.000461 6 H 0.000217 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112849 -0.042378 0.003385 0.000555 10 H 0.003385 -0.002378 -0.000062 -0.000042 11 H 0.000555 0.002274 -0.000042 0.001855 12 C 0.438441 0.407687 -0.044474 -0.049738 13 C 5.373076 -0.042372 0.387643 0.397082 14 H -0.042372 0.468729 -0.002377 0.002274 15 H 0.387643 -0.002377 0.471753 -0.024076 16 H 0.397082 0.002274 -0.024076 0.474400 Mulliken atomic charges: 1 1 C -0.433383 2 H 0.218409 3 H 0.223839 4 C -0.225068 5 C -0.433379 6 H 0.207335 7 H 0.218417 8 H 0.223838 9 C -0.433379 10 H 0.218412 11 H 0.223839 12 C -0.225075 13 C -0.433380 14 H 0.207331 15 H 0.218411 16 H 0.223834 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008864 4 C -0.017733 5 C 0.008876 9 C 0.008871 12 C -0.017744 13 C 0.008865 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084181 2 H 0.018009 3 H -0.009713 4 C -0.212402 5 C 0.084148 6 H 0.027451 7 H 0.018036 8 H -0.009713 9 C 0.084195 10 H 0.018020 11 H -0.009713 12 C -0.212415 13 C 0.084183 14 H 0.027445 15 H 0.018014 16 H -0.009724 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092477 2 H 0.000000 3 H 0.000000 4 C -0.184952 5 C 0.092470 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092502 10 H 0.000000 11 H 0.000000 12 C -0.184970 13 C 0.092473 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6418 ZZ= -36.8763 XY= -0.0037 XZ= 2.0254 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3226 ZZ= 2.0881 XY= -0.0037 XZ= 2.0254 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0013 ZZZ= -0.0001 XYY= -0.0003 XXY= -0.0001 XXZ= 0.0002 XZZ= -0.0002 YZZ= 0.0003 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6689 YYYY= -308.2085 ZZZZ= -86.4986 XXXY= -0.0255 XXXZ= 13.2372 YYYX= -0.0060 YYYZ= 0.0044 ZZZX= 2.6551 ZZZY= 0.0015 XXYY= -111.4834 XXZZ= -73.4670 YYZZ= -68.8256 XXYZ= 0.0016 YYXZ= 4.0260 ZZXY= -0.0018 N-N= 2.317575141304D+02 E-N=-1.001855818324D+03 KE= 2.312266698089D+02 Exact polarizability: 64.160 -0.004 70.942 5.800 0.002 49.765 Approx polarizability: 63.865 -0.003 69.194 7.397 0.003 45.877 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 0.000023890 0.000013299 -0.000008424 2 1 0.000002539 -0.000000343 0.000006728 3 1 -0.000000933 0.000004058 0.000003766 4 6 -0.000003756 -0.000018665 -0.000000586 5 6 0.000007649 0.000006845 -0.000000898 6 1 -0.000001268 -0.000005579 0.000002165 7 1 -0.000001605 -0.000001064 -0.000006594 8 1 -0.000006037 -0.000002957 0.000002561 9 6 -0.000002705 -0.000001634 0.000007947 10 1 -0.000001420 0.000004425 -0.000005751 11 1 0.000002044 -0.000001774 -0.000001229 12 6 -0.000005966 0.000012466 0.000002397 13 6 -0.000017448 -0.000007469 0.000000132 14 1 -0.000000012 0.000001563 -0.000000416 15 1 0.000003963 -0.000007490 0.000000241 16 1 0.000001063 0.000004320 -0.000002040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023890 RMS 0.000006921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954849 1.209267 0.253510 2 1 0 -1.301793 2.124095 -0.196485 3 1 0 -0.834024 1.280067 1.320216 4 6 0 -1.412484 -0.007521 -0.277718 5 6 0 -0.999404 -1.203050 0.260048 6 1 0 -1.804249 -0.003625 -1.279704 7 1 0 -1.299857 -2.127443 -0.200498 8 1 0 -0.811699 -1.275741 1.314687 9 6 0 1.000385 -1.202280 -0.260051 10 1 0 1.301575 -2.126383 0.200631 11 1 0 0.812787 -1.275223 -1.314692 12 6 0 1.412518 -0.006413 0.277684 13 6 0 0.953837 1.210045 -0.253480 14 1 0 1.804321 -0.002264 1.279655 15 1 0 1.300000 2.125198 0.196457 16 1 0 0.832915 1.280738 -1.320187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076929 0.000000 3 H 1.075859 1.797658 0.000000 4 C 1.404352 2.136033 2.132109 0.000000 5 C 2.412737 3.371907 2.705028 1.374451 0.000000 6 H 2.131510 2.439881 3.057579 1.075859 2.111216 7 H 3.385083 4.251540 3.760411 2.124315 1.075582 8 H 2.705892 3.752695 2.555912 2.122517 1.073677 9 C 3.146783 4.045842 3.467614 2.692526 2.066315 10 H 4.027507 5.000180 4.173507 3.476278 2.480036 11 H 3.428773 4.156585 4.022963 2.763008 2.401885 12 C 2.661370 3.483014 2.790852 2.879081 2.692511 13 C 1.974873 2.434462 2.382828 2.661302 3.146727 14 H 3.183363 4.043308 2.933749 3.573971 3.215954 15 H 2.434447 2.631299 2.555610 3.482944 4.045805 16 H 2.382799 2.555570 3.122565 2.790730 3.467526 6 7 8 9 10 6 H 0.000000 7 H 2.435098 0.000000 8 H 3.055210 1.805403 0.000000 9 C 3.215966 2.480037 2.401842 0.000000 10 H 4.042727 2.632177 2.535871 1.075598 0.000000 11 H 2.909822 2.535936 3.090726 1.073676 1.805434 12 C 3.573941 3.476263 2.762917 1.374449 2.124269 13 C 3.183264 4.027502 3.428615 2.412783 3.385099 14 H 4.424036 4.042667 2.909730 2.111171 2.434939 15 H 4.043180 5.000178 4.156452 3.371984 4.251583 16 H 2.933575 4.173502 4.022798 2.705053 3.760453 11 12 13 14 15 11 H 0.000000 12 C 2.122549 0.000000 13 C 2.706034 1.404384 0.000000 14 H 3.055192 1.075859 2.131553 0.000000 15 H 3.752839 2.136123 1.076929 2.440031 0.000000 16 H 2.556046 2.132110 1.075864 3.057597 1.797634 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): 4.5906478 4.0326044 2.4712575 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7563127821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.620549754 A.U. after 10 cycles Convg = 0.7775D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.11D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 2.31D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.012705606 0.002357216 -0.001552843 2 1 0.000007063 -0.000193845 0.000172713 3 1 -0.000400250 0.000071033 -0.000248968 4 6 -0.000062306 -0.003574224 -0.000352279 5 6 -0.012544233 0.001228398 0.002193302 6 1 -0.000051310 -0.000139090 0.000017134 7 1 -0.000060516 0.000089078 -0.000017457 8 1 0.000485966 0.000156922 -0.000494717 9 6 0.012547963 0.001229730 -0.002186250 10 1 0.000057676 0.000094510 0.000004980 11 1 -0.000490274 0.000157846 0.000496120 12 6 0.000055226 -0.003543185 0.000354279 13 6 -0.012700648 0.002326804 0.001544500 14 1 0.000050027 -0.000131887 -0.000015319 15 1 -0.000000292 -0.000200956 -0.000165803 16 1 0.000400302 0.000071649 0.000250608 ------------------------------------------------------------------- Cartesian Forces: Max 0.012705606 RMS 0.003800183 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 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 0.31438 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931885 1.213151 0.250139 2 1 0 -1.302220 2.122756 -0.193845 3 1 0 -0.841964 1.282072 1.321205 4 6 0 -1.412459 -0.014046 -0.278149 5 6 0 -1.022170 -1.200393 0.263408 6 1 0 -1.805878 -0.006336 -1.279428 7 1 0 -1.302282 -2.128317 -0.201649 8 1 0 -0.800441 -1.273132 1.310544 9 6 0 1.023149 -1.199595 -0.263405 10 1 0 1.304015 -2.127273 0.201688 11 1 0 0.801472 -1.272559 -1.310538 12 6 0 1.412483 -0.012920 0.278125 13 6 0 0.930881 1.213898 -0.250121 14 1 0 1.805927 -0.004897 1.279392 15 1 0 1.300495 2.123794 0.193868 16 1 0 0.840876 1.282770 -1.321183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077799 0.000000 3 H 1.077041 1.792752 0.000000 4 C 1.419878 2.141304 2.136192 0.000000 5 C 2.415268 3.366129 2.704448 1.361259 0.000000 6 H 2.142565 2.442375 3.058171 1.075824 2.102453 7 H 3.392154 4.251080 3.763207 2.118521 1.075074 8 H 2.706167 3.747936 2.555564 2.117500 1.072823 9 C 3.147576 4.055885 3.485443 2.708862 2.112075 10 H 4.019955 5.001166 4.181170 3.474940 2.504806 11 H 3.408665 4.147372 4.019091 2.747940 2.410017 12 C 2.645770 3.486185 2.801349 2.879191 2.708845 13 C 1.928772 2.411625 2.369957 2.645728 3.147526 14 H 3.168378 4.044492 2.944379 3.575476 3.234125 15 H 2.411630 2.631435 2.563107 3.486156 4.055838 16 H 2.369933 2.563071 3.132757 2.801281 3.485393 6 7 8 9 10 6 H 0.000000 7 H 2.432697 0.000000 8 H 3.053461 1.808289 0.000000 9 C 3.234125 2.504789 2.410022 0.000000 10 H 4.045184 2.637322 2.527421 1.075074 0.000000 11 H 2.898717 2.527397 3.071839 1.072824 1.808290 12 C 3.575453 3.474915 2.747919 1.361262 2.118513 13 C 3.168327 4.019921 3.408588 2.415293 3.392165 14 H 4.426363 4.045165 2.898714 2.102443 2.432662 15 H 4.044454 5.001133 4.147289 3.366146 4.251076 16 H 2.944290 4.181148 4.019023 2.704488 3.763247 11 12 13 14 15 11 H 0.000000 12 C 2.117516 0.000000 13 C 2.706233 1.419882 0.000000 14 H 3.053463 1.075824 2.142563 0.000000 15 H 3.747997 2.141306 1.077800 2.442366 0.000000 16 H 2.555655 2.136196 1.077042 3.058169 1.792750 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): 4.5883330 4.0303812 2.4694776 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7417172023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.623972252 A.U. after 10 cycles Convg = 0.6475D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.36D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.022910263 0.003827239 -0.003348397 2 1 0.000088999 -0.000252442 0.000248030 3 1 -0.000529537 0.000134895 -0.000224428 4 6 -0.000010012 -0.005628364 -0.000690876 5 6 -0.022689342 0.001855664 0.003938006 6 1 -0.000163664 -0.000213655 0.000035399 7 1 -0.000350670 0.000019644 0.000002533 8 1 0.000828528 0.000253562 -0.000673225 9 6 0.022686455 0.001878083 -0.003939054 10 1 0.000351175 0.000019454 -0.000003504 11 1 -0.000829093 0.000254373 0.000674406 12 6 0.000010709 -0.005626348 0.000694327 13 6 -0.022909095 0.003808640 0.003345902 14 1 0.000163418 -0.000212945 -0.000035144 15 1 -0.000088543 -0.000253207 -0.000248184 16 1 0.000530410 0.000135408 0.000224208 ------------------------------------------------------------------- Cartesian Forces: Max 0.022910263 RMS 0.006826431 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 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.62864 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908790 1.216834 0.246484 2 1 0 -1.301061 2.121219 -0.191520 3 1 0 -0.847234 1.283742 1.320909 4 6 0 -1.412394 -0.019625 -0.278832 5 6 0 -1.045110 -1.198477 0.267096 6 1 0 -1.808364 -0.008494 -1.279020 7 1 0 -1.308124 -2.129150 -0.201557 8 1 0 -0.790193 -1.270546 1.305958 9 6 0 1.046087 -1.197658 -0.267094 10 1 0 1.309861 -2.128103 0.201587 11 1 0 0.791218 -1.269969 -1.305950 12 6 0 1.412420 -0.018497 0.278811 13 6 0 0.907787 1.217561 -0.246468 14 1 0 1.808412 -0.007048 1.278987 15 1 0 1.299339 2.122255 0.191543 16 1 0 0.846153 1.284444 -1.320891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078720 0.000000 3 H 1.078265 1.787391 0.000000 4 C 1.434713 2.145514 2.139472 0.000000 5 C 2.419242 3.360985 2.703902 1.350047 0.000000 6 H 2.153560 2.444523 3.058312 1.075775 2.095016 7 H 3.399385 4.250387 3.765389 2.113514 1.074693 8 H 2.706216 3.742659 2.554969 2.112699 1.072105 9 C 3.148822 4.065681 3.501966 2.726175 2.158348 10 H 4.014104 5.002818 4.188869 3.476659 2.532664 11 H 3.388845 4.137602 4.013272 2.733905 2.419026 12 C 2.629658 3.487488 2.808528 2.879329 2.726159 13 C 1.882274 2.387180 2.353965 2.629623 3.148777 14 H 3.153908 4.044840 2.953024 3.577785 3.253615 15 H 2.387183 2.628463 2.566388 3.487463 4.065638 16 H 2.353946 2.566359 3.137940 2.808472 3.501925 6 7 8 9 10 6 H 0.000000 7 H 2.430710 0.000000 8 H 3.051484 1.810540 0.000000 9 C 3.253613 2.532643 2.419035 0.000000 10 H 4.050712 2.648844 2.522948 1.074694 0.000000 11 H 2.889615 2.522917 3.053346 1.072105 1.810539 12 C 3.577763 3.476631 2.733891 1.350049 2.113509 13 C 3.153863 4.014070 3.388782 2.419264 3.399395 14 H 4.429951 4.050694 2.889620 2.095008 2.430682 15 H 4.044807 5.002783 4.137531 3.360998 4.250383 16 H 2.952949 4.188848 4.013220 2.703940 3.765427 11 12 13 14 15 11 H 0.000000 12 C 2.112710 0.000000 13 C 2.706271 1.434717 0.000000 14 H 3.051484 1.075775 2.153556 0.000000 15 H 3.742708 2.145512 1.078720 2.444508 0.000000 16 H 2.555048 2.139476 1.078265 3.058309 1.787389 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): 4.5849736 4.0263580 2.4665977 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7193319970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.628965889 A.U. after 11 cycles Convg = 0.3463D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.70D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-14 2.57D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.029378915 0.004505273 -0.004763945 2 1 0.000289084 -0.000272190 0.000261242 3 1 -0.000354672 0.000150751 -0.000301069 4 6 0.000097652 -0.006007683 -0.001165851 5 6 -0.029240127 0.001565646 0.005330758 6 1 -0.000315303 -0.000202628 0.000059688 7 1 -0.000880118 -0.000032466 0.000123051 8 1 0.000918806 0.000290197 -0.000777125 9 6 0.029237631 0.001592329 -0.005331108 10 1 0.000880515 -0.000031814 -0.000123865 11 1 -0.000919456 0.000290501 0.000777226 12 6 -0.000095744 -0.006006378 0.001169171 13 6 -0.029378948 0.004481980 0.004761658 14 1 0.000315047 -0.000202047 -0.000059374 15 1 -0.000288590 -0.000272445 -0.000261338 16 1 0.000355306 0.000150974 0.000300882 ------------------------------------------------------------------- Cartesian Forces: Max 0.029378948 RMS 0.008737403 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 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.94290 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885714 1.220167 0.242510 2 1 0 -1.297792 2.119667 -0.189629 3 1 0 -0.849261 1.285067 1.319367 4 6 0 -1.412241 -0.024097 -0.279772 5 6 0 -1.068237 -1.197328 0.271141 6 1 0 -1.811828 -0.009881 -1.278429 7 1 0 -1.318515 -2.129964 -0.199969 8 1 0 -0.781742 -1.268258 1.301224 9 6 0 1.069213 -1.196489 -0.271139 10 1 0 1.320257 -2.128909 0.199992 11 1 0 0.782761 -1.267680 -1.301217 12 6 0 1.412269 -0.022968 0.279753 13 6 0 0.884710 1.220876 -0.242496 14 1 0 1.811873 -0.008430 1.278399 15 1 0 1.296073 2.120700 0.189651 16 1 0 0.848185 1.285770 -1.319350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079654 0.000000 3 H 1.079426 1.781798 0.000000 4 C 1.448517 2.148708 2.141985 0.000000 5 C 2.424545 3.356704 2.703519 1.341013 0.000000 6 H 2.164246 2.446363 3.058099 1.075727 2.089049 7 H 3.406829 4.249694 3.767097 2.109462 1.074427 8 H 2.706279 3.737243 2.554282 2.108321 1.071533 9 C 3.150523 4.075075 3.516869 2.744484 2.205167 10 H 4.010539 5.005634 4.197027 3.482377 2.564724 11 H 3.369908 4.127765 4.005929 2.721743 2.429702 12 C 2.612948 3.486492 2.811809 2.879397 2.744468 13 C 1.835656 2.360918 2.334564 2.612917 3.150483 14 H 3.139983 4.043997 2.959129 3.580929 3.274612 15 H 2.360921 2.621448 2.564566 3.486471 4.075036 16 H 2.334548 2.564541 3.137539 2.811761 3.516833 6 7 8 9 10 6 H 0.000000 7 H 2.429236 0.000000 8 H 3.049459 1.812249 0.000000 9 C 3.274609 2.564700 2.429714 0.000000 10 H 4.060291 2.668911 2.524248 1.074427 0.000000 11 H 2.883482 2.524211 3.036506 1.071533 1.812248 12 C 3.580908 3.482348 2.721733 1.341014 2.109458 13 C 3.139943 4.010504 3.369855 2.424565 3.406840 14 H 4.434927 4.060272 2.883491 2.089041 2.429213 15 H 4.043969 5.005599 4.127704 3.356715 4.249690 16 H 2.959063 4.197005 4.005887 2.703555 3.767132 11 12 13 14 15 11 H 0.000000 12 C 2.108329 0.000000 13 C 2.706325 1.448520 0.000000 14 H 3.049459 1.075727 2.164243 0.000000 15 H 3.737284 2.148705 1.079654 2.446347 0.000000 16 H 2.554352 2.141989 1.079427 3.058096 1.781796 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): 4.5807573 4.0201880 2.4625854 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6863550860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.634832490 A.U. after 11 cycles Convg = 0.3005D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.77D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-14 2.66D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.032032638 0.004357081 -0.005681658 2 1 0.000573024 -0.000261745 0.000218913 3 1 -0.000001716 0.000126062 -0.000400216 4 6 0.000274778 -0.005136165 -0.001591782 5 6 -0.032431705 0.000834852 0.006265202 6 1 -0.000463097 -0.000111955 0.000088049 7 1 -0.001562637 -0.000067810 0.000308103 8 1 0.000770984 0.000256696 -0.000795985 9 6 0.032429826 0.000863726 -0.006265699 10 1 0.001562963 -0.000066556 -0.000308734 11 1 -0.000771462 0.000256879 0.000796049 12 6 -0.000273103 -0.005135253 0.001594753 13 6 -0.032032952 0.004331761 0.005679776 14 1 0.000462817 -0.000111354 -0.000087758 15 1 -0.000572634 -0.000262152 -0.000219047 16 1 0.000002275 0.000125932 0.000400035 ------------------------------------------------------------------- Cartesian Forces: Max 0.032431705 RMS 0.009580051 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 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.25714 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862987 1.223013 0.238282 2 1 0 -1.292175 2.118227 -0.188262 3 1 0 -0.847980 1.285985 1.316797 4 6 0 -1.411963 -0.027443 -0.280933 5 6 0 -1.091611 -1.196837 0.275522 6 1 0 -1.816271 -0.010250 -1.277606 7 1 0 -1.334389 -2.130710 -0.196693 8 1 0 -0.775675 -1.266547 1.296590 9 6 0 1.092585 -1.195976 -0.275520 10 1 0 1.336133 -2.129641 0.196712 11 1 0 0.776691 -1.265968 -1.296582 12 6 0 1.411992 -0.026314 0.280916 13 6 0 0.861983 1.223704 -0.238269 14 1 0 1.816313 -0.008794 1.277578 15 1 0 1.290459 2.119257 0.188283 16 1 0 0.846909 1.286686 -1.316783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080533 0.000000 3 H 1.080457 1.776272 0.000000 4 C 1.461026 2.151009 2.143808 0.000000 5 C 2.430911 3.353352 2.703334 1.334073 0.000000 6 H 2.174305 2.447808 3.057571 1.075694 2.084544 7 H 3.414510 4.249155 3.768428 2.106382 1.074266 8 H 2.706575 3.732058 2.553636 2.104476 1.071100 9 C 3.152739 4.083949 3.530071 2.763741 2.252635 10 H 4.009756 5.010049 4.206120 3.492766 2.601975 11 H 3.352518 4.118417 3.997721 2.712139 2.442712 12 C 2.595797 3.483059 2.811165 2.879306 2.763726 13 C 1.789587 2.333038 2.312160 2.595770 3.152702 14 H 3.126681 4.041733 2.962507 3.584840 3.297209 15 H 2.333041 2.609939 2.557500 3.483040 4.083913 16 H 2.312147 2.557479 3.131835 2.811125 3.530039 6 7 8 9 10 6 H 0.000000 7 H 2.428360 0.000000 8 H 3.047557 1.813514 0.000000 9 C 3.297206 2.601950 2.442726 0.000000 10 H 4.074688 2.699344 2.532666 1.074266 0.000000 11 H 2.881083 2.532626 3.022314 1.071100 1.813514 12 C 3.584819 3.492736 2.712132 1.334074 2.106378 13 C 3.126645 4.009722 3.352472 2.430930 3.414520 14 H 4.441242 4.074669 2.881095 2.084538 2.428340 15 H 4.041707 5.010015 4.118364 3.353362 4.249151 16 H 2.962449 4.206097 3.997686 2.703368 3.768461 11 12 13 14 15 11 H 0.000000 12 C 2.104483 0.000000 13 C 2.706616 1.461030 0.000000 14 H 3.047557 1.075694 2.174302 0.000000 15 H 3.732094 2.151005 1.080533 2.447792 0.000000 16 H 2.553700 2.143812 1.080457 3.057568 1.776270 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): 4.5761616 4.0111488 2.4573671 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6406274563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.640984274 A.U. after 11 cycles Convg = 0.2395D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.95D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-14 2.30D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.031430889 0.003605821 -0.006006928 2 1 0.000842746 -0.000223686 0.000150682 3 1 0.000372013 0.000076979 -0.000466506 4 6 0.000479165 -0.003718071 -0.001852333 5 6 -0.033101005 0.000137685 0.006695595 6 1 -0.000581170 0.000025566 0.000120422 7 1 -0.002273140 -0.000072601 0.000508606 8 1 0.000468666 0.000165039 -0.000741344 9 6 0.033099776 0.000166806 -0.006696116 10 1 0.002273379 -0.000070740 -0.000509116 11 1 -0.000468981 0.000165300 0.000741372 12 6 -0.000478251 -0.003717511 0.001854990 13 6 -0.031430974 0.003580966 0.006005303 14 1 0.000580821 0.000026206 -0.000120162 15 1 -0.000842433 -0.000224285 -0.000150818 16 1 -0.000371500 0.000076527 0.000466353 ------------------------------------------------------------------- Cartesian Forces: Max 0.033101005 RMS 0.009579918 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= -0.0033154198 Current lowest Hessian eigenvalue = 0.0004392621 Pt 5 Step number 1 out of a maximum of 20 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.57135 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841092 1.225253 0.233949 2 1 0 -1.284398 2.116987 -0.187393 3 1 0 -0.843759 1.286422 1.313533 4 6 0 -1.411554 -0.029748 -0.282256 5 6 0 -1.115382 -1.196807 0.280190 6 1 0 -1.821676 -0.009403 -1.276479 7 1 0 -1.356500 -2.131220 -0.191644 8 1 0 -0.772454 -1.265688 1.292248 9 6 0 1.116355 -1.195926 -0.280189 10 1 0 1.358246 -2.130133 0.191658 11 1 0 0.773468 -1.265106 -1.292240 12 6 0 1.411583 -0.028619 0.282241 13 6 0 0.840089 1.225927 -0.233937 14 1 0 1.821714 -0.007941 1.276453 15 1 0 1.282684 2.118011 0.187412 16 1 0 0.842692 1.287119 -1.313520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081314 0.000000 3 H 1.081319 1.771095 0.000000 4 C 1.472046 2.152589 2.145049 0.000000 5 C 2.437980 3.350886 2.703332 1.328943 0.000000 6 H 2.183417 2.448736 3.056737 1.075682 2.081345 7 H 3.422380 4.248821 3.769448 2.104145 1.074194 8 H 2.707304 3.727454 2.553195 2.101204 1.070796 9 C 3.155637 4.092386 3.541758 2.783936 2.301016 10 H 4.012168 5.016501 4.216667 3.508276 2.645330 11 H 3.337356 4.110238 3.989458 2.705642 2.458649 12 C 2.578579 3.477426 2.807038 2.879020 2.783921 13 C 1.745075 2.304257 2.287721 2.578555 3.155603 14 H 3.114181 4.038081 2.963360 3.589439 3.321517 15 H 2.304259 2.594300 2.545869 3.477409 4.092352 16 H 2.287710 2.545851 3.121783 2.807004 3.541730 6 7 8 9 10 6 H 0.000000 7 H 2.428037 0.000000 8 H 3.045895 1.814440 0.000000 9 C 3.321514 2.645303 2.458663 0.000000 10 H 4.094487 2.741673 2.549205 1.074195 0.000000 11 H 2.883021 2.549163 3.011553 1.070796 1.814440 12 C 3.589420 3.508245 2.705637 1.328944 2.104142 13 C 3.114149 4.012135 3.337316 2.437998 3.422391 14 H 4.448792 4.094468 2.883034 2.081340 2.428020 15 H 4.038058 5.016467 4.110191 3.350895 4.248818 16 H 2.963308 4.216645 3.989429 2.703364 3.769478 11 12 13 14 15 11 H 0.000000 12 C 2.101210 0.000000 13 C 2.707340 1.472049 0.000000 14 H 3.045894 1.075683 2.183414 0.000000 15 H 3.727486 2.152586 1.081314 2.448721 0.000000 16 H 2.553252 2.145053 1.081319 3.056734 1.771094 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): 4.5718420 3.9980601 2.4507522 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5774213278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.646991440 A.U. after 11 cycles Convg = 0.1850D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-09 7.31D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.29D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.028298372 0.002536019 -0.005708333 2 1 0.001007490 -0.000173717 0.000088839 3 1 0.000643788 0.000015174 -0.000472404 4 6 0.000616781 -0.002292733 -0.001908734 5 6 -0.032119074 -0.000268063 0.006660006 6 1 -0.000657377 0.000173692 0.000154697 7 1 -0.002896882 -0.000033937 0.000682214 8 1 0.000104728 0.000039535 -0.000640024 9 6 0.032118265 -0.000239978 -0.006660504 10 1 0.002897006 -0.000031548 -0.000682629 11 1 -0.000104876 0.000039965 0.000640028 12 6 -0.000616660 -0.002292439 0.001911090 13 6 -0.028297958 0.002513623 0.005706909 14 1 0.000656948 0.000174353 -0.000154465 15 1 -0.001007245 -0.000174446 -0.000088966 16 1 -0.000643306 0.000014500 0.000472277 ------------------------------------------------------------------- Cartesian Forces: Max 0.032119074 RMS 0.008982651 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 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.88555 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820680 1.226793 0.229748 2 1 0 -1.275096 2.115955 -0.186858 3 1 0 -0.837358 1.286273 1.309987 4 6 0 -1.411072 -0.031153 -0.283668 5 6 0 -1.139808 -1.197013 0.285089 6 1 0 -1.828023 -0.007213 -1.274976 7 1 0 -1.385442 -2.131208 -0.184836 8 1 0 -0.772442 -1.265920 1.288332 9 6 0 1.140780 -1.196110 -0.285088 10 1 0 1.387188 -2.130098 0.184847 11 1 0 0.773456 -1.265334 -1.288325 12 6 0 1.411101 -0.030023 0.283654 13 6 0 0.819677 1.227451 -0.229737 14 1 0 1.828058 -0.005745 1.274952 15 1 0 1.273384 2.116971 0.186876 16 1 0 0.836295 1.286962 -1.309975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081971 0.000000 3 H 1.082004 1.766502 0.000000 4 C 1.481414 2.153586 2.145808 0.000000 5 C 2.445351 3.349147 2.703442 1.325254 0.000000 6 H 2.191279 2.448993 3.055578 1.075692 2.079198 7 H 3.430308 4.248597 3.770155 2.102536 1.074192 8 H 2.708606 3.723697 2.553110 2.098495 1.070609 9 C 3.159564 4.100717 3.552396 2.805188 2.350784 10 H 4.018135 5.025424 4.229199 3.529212 2.695626 11 H 3.325133 4.104011 3.982040 2.702721 2.478079 12 C 2.561901 3.470196 2.800278 2.878631 2.805174 13 C 1.703495 2.275819 2.262735 2.561881 3.159533 14 H 3.102807 4.033368 2.962259 3.594705 3.347711 15 H 2.275821 2.575739 2.531140 3.470181 4.100686 16 H 2.262727 2.531125 3.108909 2.800249 3.552371 6 7 8 9 10 6 H 0.000000 7 H 2.428094 0.000000 8 H 3.044527 1.815136 0.000000 9 C 3.347708 2.695600 2.478093 0.000000 10 H 4.120110 2.797167 2.574585 1.074192 0.000000 11 H 2.889765 2.574541 3.004823 1.070608 1.815136 12 C 3.594687 3.529181 2.702717 1.325255 2.102534 13 C 3.102779 4.018104 3.325098 2.445368 3.430318 14 H 4.457472 4.120092 2.889779 2.079194 2.428079 15 H 4.033348 5.025391 4.103969 3.349156 4.248594 16 H 2.962213 4.229178 3.982015 2.703471 3.770182 11 12 13 14 15 11 H 0.000000 12 C 2.098500 0.000000 13 C 2.708639 1.481417 0.000000 14 H 3.044526 1.075692 2.191277 0.000000 15 H 3.723726 2.153582 1.081972 2.448978 0.000000 16 H 2.553162 2.145811 1.082004 3.055574 1.766501 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): 4.5685143 3.9791751 2.4423580 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4852892155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.652565335 A.U. after 11 cycles Convg = 0.1611D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-14 2.75D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.023388859 0.001394907 -0.004844918 2 1 0.001017374 -0.000128724 0.000055659 3 1 0.000754801 -0.000052007 -0.000416210 4 6 0.000571806 -0.001136611 -0.001780594 5 6 -0.030157600 -0.000345151 0.006251473 6 1 -0.000689845 0.000302685 0.000185366 7 1 -0.003349373 0.000052418 0.000801654 8 1 -0.000251476 -0.000092773 -0.000518524 9 6 0.030156946 -0.000318873 -0.006251921 10 1 0.003349352 0.000055190 -0.000801990 11 1 0.000251482 -0.000092150 0.000518509 12 6 -0.000572272 -0.001136409 0.001782650 13 6 -0.023387873 0.001376385 0.004843675 14 1 0.000689346 0.000303340 -0.000185159 15 1 -0.001017182 -0.000129466 -0.000055774 16 1 -0.000754345 -0.000052761 0.000416106 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157600 RMS 0.008011600 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 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 2.19969 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802583 1.227565 0.225995 2 1 0 -1.265308 2.115060 -0.186365 3 1 0 -0.829822 1.285385 1.306625 4 6 0 -1.410691 -0.031810 -0.285090 5 6 0 -1.165196 -1.197233 0.290152 6 1 0 -1.835293 -0.003633 -1.273058 7 1 0 -1.421553 -2.130284 -0.176408 8 1 0 -0.775984 -1.267429 1.284939 9 6 0 1.166168 -1.196309 -0.290152 10 1 0 1.423298 -2.129144 0.176415 11 1 0 0.776998 -1.266836 -1.284932 12 6 0 1.410720 -0.030681 0.285078 13 6 0 0.801581 1.228208 -0.225985 14 1 0 1.835322 -0.002159 1.273036 15 1 0 1.263597 2.116069 0.186382 16 1 0 0.828764 1.286067 -1.306614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082498 0.000000 3 H 1.082518 1.762676 0.000000 4 C 1.488969 2.154051 2.146152 0.000000 5 C 2.452600 3.347891 2.703532 1.322642 0.000000 6 H 2.197612 2.448397 3.054064 1.075714 2.077820 7 H 3.438052 4.248230 3.770454 2.101315 1.074235 8 H 2.710546 3.720941 2.553473 2.096330 1.070521 9 C 3.165051 4.109502 3.562650 2.827770 2.402500 10 H 4.027964 5.037209 4.244164 3.555741 2.753488 11 H 3.316626 4.100620 3.976414 2.703878 2.501570 12 C 2.546641 3.462309 2.792063 2.878446 2.827757 13 C 1.666621 2.249467 2.239115 2.546623 3.165023 14 H 3.093066 4.028197 2.960049 3.600728 3.376000 15 H 2.249469 2.556228 2.515430 3.462296 4.109474 16 H 2.239109 2.515418 3.095146 2.792038 3.562628 6 7 8 9 10 6 H 0.000000 7 H 2.428265 0.000000 8 H 3.043463 1.815713 0.000000 9 C 3.375996 2.753461 2.501584 0.000000 10 H 4.151769 2.866647 2.609257 1.074236 0.000000 11 H 2.901704 2.609214 3.002664 1.070521 1.815713 12 C 3.600711 3.555710 2.703875 1.322643 2.101312 13 C 3.093040 4.027934 3.316596 2.452616 3.438062 14 H 4.467216 4.151752 2.901719 2.077816 2.428252 15 H 4.028179 5.037179 4.100583 3.347899 4.248228 16 H 2.960009 4.244143 3.976394 2.703558 3.770479 11 12 13 14 15 11 H 0.000000 12 C 2.096334 0.000000 13 C 2.710575 1.488972 0.000000 14 H 3.043462 1.075715 2.197610 0.000000 15 H 3.720967 2.154048 1.082499 2.448383 0.000000 16 H 2.553520 2.146155 1.082519 3.054060 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): 4.5668657 3.9522558 2.4315972 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3434098510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.657540858 A.U. after 11 cycles Convg = 0.1698D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-14 2.82D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.017562023 0.000370850 -0.003590369 2 1 0.000876527 -0.000098236 0.000058955 3 1 0.000710288 -0.000118924 -0.000314279 4 6 0.000248080 -0.000336208 -0.001517193 5 6 -0.027672441 -0.000187293 0.005580339 6 1 -0.000683325 0.000392959 0.000205044 7 1 -0.003578173 0.000177971 0.000854734 8 1 -0.000558195 -0.000207889 -0.000395393 9 6 0.027671748 -0.000163237 -0.005580724 10 1 0.003577986 0.000180934 -0.000855001 11 1 0.000558329 -0.000207092 0.000395361 12 6 -0.000248860 -0.000335852 0.001518948 13 6 -0.017560543 0.000356943 0.003589305 14 1 0.000682784 0.000393579 -0.000204857 15 1 -0.000876372 -0.000098875 -0.000059062 16 1 -0.000709857 -0.000119629 0.000314193 ------------------------------------------------------------------- Cartesian Forces: Max 0.027672441 RMS 0.006882810 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 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 2.51373 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787707 1.227537 0.223040 2 1 0 -1.256319 2.114189 -0.185521 3 1 0 -0.822327 1.283581 1.303915 4 6 0 -1.410734 -0.031875 -0.286433 5 6 0 -1.191730 -1.197284 0.295275 6 1 0 -1.843417 0.001257 -1.270764 7 1 0 -1.464519 -2.128031 -0.166695 8 1 0 -0.783396 -1.270287 1.282158 9 6 0 1.192701 -1.196337 -0.295275 10 1 0 1.466261 -2.126855 0.166701 11 1 0 0.784412 -1.269685 -1.282151 12 6 0 1.410761 -0.030745 0.286423 13 6 0 0.786706 1.228169 -0.223031 14 1 0 1.843440 0.002739 1.270744 15 1 0 1.254610 2.115192 0.185537 16 1 0 0.821274 1.284256 -1.303906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082899 0.000000 3 H 1.082881 1.759738 0.000000 4 C 1.494605 2.153977 2.146126 0.000000 5 C 2.459311 3.346818 2.703425 1.320805 0.000000 6 H 2.202212 2.446818 3.052204 1.075741 2.076938 7 H 3.445259 4.247368 3.770173 2.100262 1.074300 8 H 2.713094 3.719196 2.554258 2.094683 1.070516 9 C 3.172669 4.119384 3.573197 2.852003 2.456473 10 H 4.041719 5.052025 4.261686 3.587670 2.818785 11 H 3.312594 4.100950 3.973476 2.709667 2.529555 12 C 2.533881 3.454966 2.783779 2.879063 2.851991 13 C 1.636385 2.227193 2.218924 2.533866 3.172645 14 H 3.085571 4.023361 2.957696 3.607720 3.406442 15 H 2.227194 2.538198 2.501202 3.454954 4.119359 16 H 2.218918 2.501193 3.082556 2.783758 3.573178 6 7 8 9 10 6 H 0.000000 7 H 2.428250 0.000000 8 H 3.042676 1.816268 0.000000 9 C 3.406438 2.818760 2.529570 0.000000 10 H 4.189169 2.949683 2.653095 1.074300 0.000000 11 H 2.919060 2.653053 3.005612 1.070516 1.816268 12 C 3.607704 3.587641 2.709665 1.320806 2.100260 13 C 3.085548 4.041692 3.312567 2.459325 3.445268 14 H 4.477965 4.189153 2.919074 2.076935 2.428239 15 H 4.023345 5.051997 4.100917 3.346825 4.247366 16 H 2.957661 4.261666 3.973460 2.703448 3.770195 11 12 13 14 15 11 H 0.000000 12 C 2.094686 0.000000 13 C 2.713119 1.494608 0.000000 14 H 3.042675 1.075741 2.202210 0.000000 15 H 3.719219 2.153974 1.082899 2.446805 0.000000 16 H 2.554299 2.146128 1.082881 3.052201 1.759737 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): 4.5674608 3.9151815 2.4178389 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1248423059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.661872113 A.U. after 11 cycles Convg = 0.1848D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.66D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.011860614 -0.000412542 -0.002230973 2 1 0.000643048 -0.000082343 0.000092168 3 1 0.000566170 -0.000179010 -0.000195415 4 6 -0.000376150 0.000130117 -0.001179379 5 6 -0.024972627 0.000067700 0.004758162 6 1 -0.000647476 0.000436210 0.000207571 7 1 -0.003566132 0.000319345 0.000841776 8 1 -0.000793472 -0.000287708 -0.000281612 9 6 0.024971815 0.000089361 -0.004758481 10 1 0.003565778 0.000322293 -0.000841980 11 1 0.000793694 -0.000286778 0.000281566 12 6 0.000375299 0.000130891 0.001180838 13 6 -0.011858811 -0.000421924 0.002230085 14 1 0.000646928 0.000436776 -0.000207401 15 1 -0.000642915 -0.000082803 -0.000092269 16 1 -0.000565765 -0.000179585 0.000195345 ------------------------------------------------------------------- Cartesian Forces: Max 0.024972627 RMS 0.005807337 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 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 2.82766 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776602 1.226756 0.221129 2 1 0 -1.249220 2.113245 -0.183935 3 1 0 -0.815832 1.280737 1.302193 4 6 0 -1.411637 -0.031505 -0.287599 5 6 0 -1.219270 -1.197045 0.300289 6 1 0 -1.852228 0.007199 -1.268239 7 1 0 -1.512833 -2.124180 -0.156311 8 1 0 -0.794781 -1.274360 1.280069 9 6 0 1.220240 -1.196074 -0.300289 10 1 0 1.514571 -2.122964 0.156314 11 1 0 0.795800 -1.273745 -1.280063 12 6 0 1.411664 -0.030373 0.287591 13 6 0 0.775604 1.227379 -0.221121 14 1 0 1.852243 0.008688 1.268221 15 1 0 1.247513 2.114243 0.183950 16 1 0 0.814785 1.281405 -1.302185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083193 0.000000 3 H 1.083122 1.757689 0.000000 4 C 1.498431 2.153388 2.145788 0.000000 5 C 2.465164 3.345653 2.702958 1.319508 0.000000 6 H 2.205109 2.444333 3.050104 1.075766 2.076323 7 H 3.451561 4.245707 3.769152 2.099230 1.074356 8 H 2.716113 3.718292 2.555280 2.093510 1.070579 9 C 3.182666 4.130783 3.584429 2.878047 2.512350 10 H 4.058854 5.069495 4.281238 3.624079 2.889972 11 H 3.313387 4.105522 3.973762 2.720464 2.562011 12 C 2.524539 3.449310 2.776719 2.881297 2.878036 13 C 1.613979 2.210442 2.203634 2.524526 3.182644 14 H 3.080733 4.019576 2.955992 3.615951 3.438732 15 H 2.210443 2.523691 2.490501 3.449300 4.130761 16 H 2.203630 2.490494 3.072735 2.776702 3.584413 6 7 8 9 10 6 H 0.000000 7 H 2.427828 0.000000 8 H 3.042115 1.816860 0.000000 9 C 3.438728 2.889947 2.562024 0.000000 10 H 4.231108 3.043502 2.704821 1.074356 0.000000 11 H 2.941599 2.704781 3.014005 1.070579 1.816860 12 C 3.615937 3.624052 2.720462 1.319509 2.099228 13 C 3.080713 4.058829 3.313364 2.465176 3.451569 14 H 4.489625 4.231094 2.941613 2.076320 2.427818 15 H 4.019562 5.069469 4.105493 3.345659 4.245705 16 H 2.955962 4.281220 3.973748 2.702978 3.769171 11 12 13 14 15 11 H 0.000000 12 C 2.093513 0.000000 13 C 2.716135 1.498433 0.000000 14 H 3.042114 1.075766 2.205107 0.000000 15 H 3.718312 2.153385 1.083193 2.444321 0.000000 16 H 2.555317 2.145790 1.083122 3.050101 1.757688 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): 4.5706006 3.8672428 2.4007974 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8100626885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.665614039 A.U. after 11 cycles Convg = 0.1818D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 2.42D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.007277293 -0.000917367 -0.001072053 2 1 0.000406146 -0.000074677 0.000138550 3 1 0.000401559 -0.000225093 -0.000091104 4 6 -0.001196619 0.000349408 -0.000830962 5 6 -0.022283208 0.000304636 0.003897679 6 1 -0.000595487 0.000437270 0.000191928 7 1 -0.003344926 0.000440430 0.000773300 8 1 -0.000948478 -0.000323843 -0.000184440 9 6 0.022282290 0.000323914 -0.003897939 10 1 0.003344438 0.000443182 -0.000773447 11 1 0.000948745 -0.000322832 0.000184384 12 6 0.001195848 0.000350777 0.000832145 13 6 -0.007275356 -0.000923104 0.001071331 14 1 0.000594964 0.000437774 -0.000191776 15 1 -0.000406029 -0.000074955 -0.000138644 16 1 -0.000401182 -0.000225520 0.000091047 ------------------------------------------------------------------- Cartesian Forces: Max 0.022283208 RMS 0.004928696 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 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 3.14158 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768985 1.225336 0.220263 2 1 0 -1.244314 2.112208 -0.181366 3 1 0 -0.810668 1.276865 1.301517 4 6 0 -1.413786 -0.030844 -0.288514 5 6 0 -1.247411 -1.196483 0.305003 6 1 0 -1.861494 0.013825 -1.265696 7 1 0 -1.564016 -2.118780 -0.146011 8 1 0 -0.809843 -1.279285 1.278692 9 6 0 1.248380 -1.195487 -0.305004 10 1 0 1.565747 -2.117522 0.146012 11 1 0 0.810867 -1.278654 -1.278686 12 6 0 1.413812 -0.029711 0.288507 13 6 0 0.767989 1.225954 -0.220256 14 1 0 1.861501 0.015322 1.265680 15 1 0 1.242608 2.113203 0.181379 16 1 0 0.809626 1.277528 -1.301509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083413 0.000000 3 H 1.083284 1.756356 0.000000 4 C 1.500871 2.152411 2.145240 0.000000 5 C 2.470077 3.344249 2.702080 1.318581 0.000000 6 H 2.206674 2.441289 3.047965 1.075789 2.075822 7 H 3.456783 4.243197 3.767397 2.098178 1.074376 8 H 2.719388 3.717897 2.556253 2.092723 1.070698 9 C 3.194692 4.143629 3.596264 2.905821 2.569258 10 H 4.078136 5.088638 4.301675 3.663421 2.964364 11 H 3.318546 4.114101 3.977123 2.736156 2.598332 12 C 2.518809 3.445900 2.771577 2.885873 2.905811 13 C 1.598858 2.199164 2.193295 2.518798 3.194673 14 H 3.078391 4.017083 2.955210 3.625625 3.472278 15 H 2.199165 2.513238 2.483971 3.445891 4.143609 16 H 2.193292 2.483965 3.066121 2.771562 3.596250 6 7 8 9 10 6 H 0.000000 7 H 2.426972 0.000000 8 H 3.041712 1.817500 0.000000 9 C 3.472274 2.964342 2.598345 0.000000 10 H 4.275692 3.143357 2.762071 1.074376 0.000000 11 H 2.968532 2.762034 3.027687 1.070698 1.817500 12 C 3.625613 3.663397 2.736155 1.318582 2.098177 13 C 3.078374 4.078113 3.318527 2.470088 3.456790 14 H 4.502062 4.275679 2.968545 2.075819 2.426964 15 H 4.017071 5.088615 4.114076 3.344253 4.243195 16 H 2.955184 4.301658 3.977111 2.702098 3.767413 11 12 13 14 15 11 H 0.000000 12 C 2.092725 0.000000 13 C 2.719407 1.500872 0.000000 14 H 3.041712 1.075789 2.206672 0.000000 15 H 3.717914 2.152409 1.083413 2.441278 0.000000 16 H 2.556284 2.145242 1.083284 3.047961 1.756356 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): 4.5762455 3.8099746 2.3808226 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4017714595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.668866475 A.U. after 10 cycles Convg = 0.9557D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 2.16D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.004242016 -0.001198213 -0.000269755 2 1 0.000234174 -0.000068319 0.000181295 3 1 0.000275981 -0.000253650 -0.000018881 4 6 -0.002010882 0.000435062 -0.000524143 5 6 -0.019752755 0.000474174 0.003096532 6 1 -0.000539211 0.000412379 0.000164267 7 1 -0.002993821 0.000510375 0.000667984 8 1 -0.001027203 -0.000321389 -0.000109302 9 6 0.019751783 0.000491209 -0.003096740 10 1 0.002993260 0.000512820 -0.000668082 11 1 0.001027478 -0.000320351 0.000109240 12 6 0.002010234 0.000437035 0.000525084 13 6 -0.004240084 -0.001201531 0.000269179 14 1 0.000538733 0.000412824 -0.000164131 15 1 -0.000234072 -0.000068464 -0.000181382 16 1 -0.000275632 -0.000253962 0.000018834 ------------------------------------------------------------------- Cartesian Forces: Max 0.019752755 RMS 0.004259995 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 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 3.45562 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763906 1.223393 0.220252 2 1 0 -1.241073 2.111127 -0.177754 3 1 0 -0.806503 1.272070 1.301719 4 6 0 -1.417348 -0.029981 -0.289153 5 6 0 -1.275788 -1.195623 0.309286 6 1 0 -1.871026 0.020856 -1.263305 7 1 0 -1.615752 -2.112145 -0.136413 8 1 0 -0.828009 -1.284635 1.277953 9 6 0 1.276756 -1.194603 -0.309288 10 1 0 1.617475 -2.110844 0.136412 11 1 0 0.829037 -1.283986 -1.277948 12 6 0 1.417372 -0.028843 0.289147 13 6 0 0.762913 1.224006 -0.220245 14 1 0 1.871026 0.022361 1.263291 15 1 0 1.239369 2.112120 0.177766 16 1 0 0.805468 1.272728 -1.301712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083590 0.000000 3 H 1.083400 1.755479 0.000000 4 C 1.502473 2.151238 2.144608 0.000000 5 C 2.474185 3.342605 2.700863 1.317912 0.000000 6 H 2.207431 2.438133 3.045996 1.075816 2.075373 7 H 3.461021 4.240061 3.765106 2.097165 1.074354 8 H 2.722691 3.717647 2.556906 2.092200 1.070862 9 C 3.208024 4.157477 3.608294 2.935122 2.626426 10 H 4.098188 5.108331 4.321773 3.704221 3.039489 11 H 3.327013 4.125842 3.982850 2.756173 2.637690 12 C 2.516111 3.444532 2.768266 2.893107 2.935114 13 C 1.589092 2.191974 2.186722 2.516102 3.208008 14 H 3.077868 4.015559 2.955065 3.636787 3.506572 15 H 2.191974 2.505791 2.480836 3.444525 4.157461 16 H 2.186719 2.480832 3.062075 2.768254 3.608282 6 7 8 9 10 6 H 0.000000 7 H 2.425849 0.000000 8 H 3.041412 1.818171 0.000000 9 C 3.506569 3.039469 2.637702 0.000000 10 H 4.321227 3.244718 2.822433 1.074354 0.000000 11 H 2.998861 2.822400 3.046052 1.070862 1.818171 12 C 3.636776 3.704199 2.756172 1.317912 2.097164 13 C 3.077853 4.098168 3.326997 2.474194 3.461028 14 H 4.515157 4.321216 2.998873 2.075371 2.425842 15 H 4.015548 5.108311 4.125822 3.342609 4.240059 16 H 2.955043 4.321758 3.982841 2.700878 3.765118 11 12 13 14 15 11 H 0.000000 12 C 2.092202 0.000000 13 C 2.722707 1.502475 0.000000 14 H 3.041411 1.075816 2.207430 0.000000 15 H 3.717662 2.151235 1.083590 2.438123 0.000000 16 H 2.556933 2.144609 1.083400 3.045993 1.755478 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): 4.5841783 3.7462351 2.3586913 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9222597643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.671717504 A.U. after 10 cycles Convg = 0.8825D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.98D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.002513566 -0.001347219 0.000215681 2 1 0.000139801 -0.000060669 0.000213031 3 1 0.000204429 -0.000267539 0.000023757 4 6 -0.002640193 0.000472738 -0.000283421 5 6 -0.017445246 0.000583442 0.002407339 6 1 -0.000483840 0.000379041 0.000133785 7 1 -0.002600500 0.000525839 0.000548209 8 1 -0.001044977 -0.000294979 -0.000057291 9 6 0.017444266 0.000598428 -0.002407506 10 1 0.002599925 0.000527943 -0.000548268 11 1 0.001045236 -0.000293957 0.000057228 12 6 0.002639643 0.000475175 0.000284161 13 6 -0.002511701 -0.001349154 -0.000216137 14 1 0.000483411 0.000379432 -0.000133666 15 1 -0.000139713 -0.000060743 -0.000213108 16 1 -0.000204107 -0.000267777 -0.000023794 ------------------------------------------------------------------- Cartesian Forces: Max 0.017445246 RMS 0.003736175 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 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 3.76980 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760370 1.220987 0.220895 2 1 0 -1.238714 2.110062 -0.173107 3 1 0 -0.802759 1.266439 1.302604 4 6 0 -1.422256 -0.028939 -0.289532 5 6 0 -1.304199 -1.194501 0.313085 6 1 0 -1.880681 0.028191 -1.261148 7 1 0 -1.666611 -2.104634 -0.127874 8 1 0 -0.848680 -1.290087 1.277726 9 6 0 1.305164 -1.193457 -0.313087 10 1 0 1.668325 -2.103292 0.127871 11 1 0 0.849713 -1.289418 -1.277722 12 6 0 1.422280 -0.027797 0.289527 13 6 0 0.759380 1.221598 -0.220889 14 1 0 1.880672 0.029704 1.261136 15 1 0 1.237012 2.111054 0.173117 16 1 0 0.801729 1.267092 -1.302598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083746 0.000000 3 H 1.083493 1.754845 0.000000 4 C 1.503644 2.150016 2.143986 0.000000 5 C 2.477667 3.340780 2.699410 1.317430 0.000000 6 H 2.207784 2.435188 3.044338 1.075850 2.074974 7 H 3.464487 4.236603 3.762531 2.096271 1.074304 8 H 2.725836 3.717265 2.557059 2.091837 1.071059 9 C 3.221973 4.171828 3.620066 2.965718 2.683443 10 H 4.118014 5.127749 4.340660 3.745511 3.113856 11 H 3.337717 4.139827 3.990131 2.779779 2.679368 12 C 2.515578 3.444614 2.766255 2.902877 2.965710 13 C 1.582660 2.187243 2.182503 2.515570 3.221959 14 H 3.078370 4.014413 2.955001 3.649294 3.541311 15 H 2.187243 2.499818 2.479874 3.444607 4.171815 16 H 2.182501 2.479871 3.059650 2.766245 3.620056 6 7 8 9 10 6 H 0.000000 7 H 2.424681 0.000000 8 H 3.041178 1.818848 0.000000 9 C 3.541307 3.113839 2.679378 0.000000 10 H 4.366696 3.344727 2.884229 1.074304 0.000000 11 H 3.031736 2.884201 3.068364 1.071059 1.818848 12 C 3.649285 3.745493 2.779779 1.317430 2.096270 13 C 3.078357 4.117997 3.337704 2.477674 3.464492 14 H 4.528763 4.366688 3.031746 2.074972 2.424675 15 H 4.014404 5.127733 4.139810 3.340783 4.236601 16 H 2.954982 4.340647 3.990123 2.699422 3.762541 11 12 13 14 15 11 H 0.000000 12 C 2.091839 0.000000 13 C 2.725850 1.503645 0.000000 14 H 3.041178 1.075850 2.207783 0.000000 15 H 3.717277 2.150014 1.083746 2.435180 0.000000 16 H 2.557081 2.143987 1.083493 3.044335 1.754844 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): 4.5942295 3.6787649 2.3352142 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3988604352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.674228051 A.U. after 10 cycles Convg = 0.8190D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.83D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.001605117 -0.001428692 0.000503947 2 1 0.000098682 -0.000052956 0.000235371 3 1 0.000172801 -0.000272935 0.000047916 4 6 -0.003010694 0.000499126 -0.000107970 5 6 -0.015368863 0.000653635 0.001838502 6 1 -0.000429012 0.000347012 0.000106423 7 1 -0.002223641 0.000505170 0.000432164 8 1 -0.001021199 -0.000259105 -0.000024409 9 6 0.015367902 0.000666778 -0.001838632 10 1 0.002223095 0.000506953 -0.000432195 11 1 0.001021431 -0.000258131 0.000024350 12 6 0.003010198 0.000501822 0.000108545 13 6 -0.001603335 -0.001429896 -0.000504308 14 1 0.000428627 0.000347354 -0.000106322 15 1 -0.000098608 -0.000053003 -0.000235436 16 1 -0.000172501 -0.000273133 -0.000047945 ------------------------------------------------------------------- Cartesian Forces: Max 0.015368863 RMS 0.003298902 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 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.08406 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757679 1.218138 0.222084 2 1 0 -1.236654 2.109042 -0.167393 3 1 0 -0.798933 1.259978 1.304062 4 6 0 -1.428302 -0.027712 -0.289681 5 6 0 -1.332549 -1.193140 0.316390 6 1 0 -1.890299 0.035839 -1.259249 7 1 0 -1.715952 -2.096510 -0.120553 8 1 0 -0.871378 -1.295466 1.277891 9 6 0 1.333513 -1.192071 -0.316392 10 1 0 1.717656 -2.095128 0.120550 11 1 0 0.872417 -1.294775 -1.277888 12 6 0 1.428325 -0.026565 0.289677 13 6 0 0.756693 1.218747 -0.222078 14 1 0 1.890281 0.037359 1.259240 15 1 0 1.234953 2.110033 0.167402 16 1 0 0.797910 1.260626 -1.304056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083891 0.000000 3 H 1.083572 1.754335 0.000000 4 C 1.504587 2.148814 2.143424 0.000000 5 C 2.480651 3.338809 2.697782 1.317085 0.000000 6 H 2.207942 2.432607 3.043051 1.075892 2.074636 7 H 3.467359 4.233036 3.759849 2.095536 1.074242 8 H 2.728710 3.716577 2.556604 2.091565 1.071276 9 C 3.236070 4.186324 3.631217 2.997344 2.740128 10 H 4.137067 5.146446 4.357827 3.786760 3.186799 11 H 3.349905 4.155400 3.998329 2.806298 2.722853 12 C 2.516440 3.445554 2.764931 2.914786 2.997338 13 C 1.578165 2.183815 2.179627 2.516433 3.236059 14 H 3.079225 4.013088 2.954433 3.662839 3.576273 15 H 2.183815 2.494179 2.480177 3.445549 4.186313 16 H 2.179626 2.480175 3.058135 2.764923 3.631208 6 7 8 9 10 6 H 0.000000 7 H 2.423621 0.000000 8 H 3.040995 1.819512 0.000000 9 C 3.576270 3.186785 2.722862 0.000000 10 H 4.411599 3.442063 2.946523 1.074242 0.000000 11 H 3.066509 2.946499 3.093999 1.071276 1.819512 12 C 3.662831 3.786745 2.806298 1.317085 2.095536 13 C 3.079215 4.137053 3.349894 2.480657 3.467364 14 H 4.542640 4.411593 3.066518 2.074634 2.423617 15 H 4.013081 5.146432 4.155387 3.338812 4.233034 16 H 2.954418 4.357815 3.998323 2.697791 3.759857 11 12 13 14 15 11 H 0.000000 12 C 2.091567 0.000000 13 C 2.728721 1.504588 0.000000 14 H 3.040995 1.075892 2.207941 0.000000 15 H 3.716587 2.148813 1.083891 2.432600 0.000000 16 H 2.556621 2.143425 1.083572 3.043049 1.754334 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): 4.6063175 3.6096071 2.3110461 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8543787052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.676441538 A.U. after 10 cycles Convg = 0.7651D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.76D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.001129797 -0.001467400 0.000692416 2 1 0.000083132 -0.000046838 0.000252664 3 1 0.000162944 -0.000274821 0.000062534 4 6 -0.003137396 0.000519847 0.000014744 5 6 -0.013511816 0.000697635 0.001377793 6 1 -0.000373029 0.000318517 0.000083598 7 1 -0.001888700 0.000467899 0.000329354 8 1 -0.000972993 -0.000222802 -0.000004752 9 6 0.013510891 0.000709130 -0.001377893 10 1 0.001888202 0.000469401 -0.000329366 11 1 0.000973195 -0.000221894 0.000004699 12 6 0.003136925 0.000522607 -0.000014303 13 6 -0.001128105 -0.001468219 -0.000692701 14 1 0.000372685 0.000318811 -0.000083514 15 1 -0.000083070 -0.000046878 -0.000252717 16 1 -0.000162661 -0.000274996 -0.000062557 ------------------------------------------------------------------- Cartesian Forces: Max 0.013511816 RMS 0.002917543 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 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.39835 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755426 1.214857 0.223794 2 1 0 -1.234606 2.108066 -0.160505 3 1 0 -0.794678 1.252626 1.306069 4 6 0 -1.435219 -0.026289 -0.289630 5 6 0 -1.360794 -1.191552 0.319213 6 1 0 -1.899666 0.043833 -1.257625 7 1 0 -1.763590 -2.087930 -0.114513 8 1 0 -0.895775 -1.300704 1.278362 9 6 0 1.361756 -1.190460 -0.319215 10 1 0 1.765284 -2.086509 0.114509 11 1 0 0.896818 -1.299992 -1.278360 12 6 0 1.435240 -0.025136 0.289627 13 6 0 0.754444 1.215464 -0.223789 14 1 0 1.899640 0.045361 1.257618 15 1 0 1.232906 2.109056 0.160512 16 1 0 0.793663 1.253271 -1.306064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.083645 1.753896 0.000000 4 C 1.505379 2.147647 2.142935 0.000000 5 C 2.483220 3.336694 2.695993 1.316840 0.000000 6 H 2.207982 2.430439 3.042155 1.075938 2.074362 7 H 3.469763 4.229459 3.757148 2.094961 1.074177 8 H 2.731275 3.715489 2.555482 2.091348 1.071505 9 C 3.250056 4.200780 3.641486 3.029726 2.796402 10 H 4.155111 5.164245 4.372990 3.827670 3.258099 11 H 3.363160 4.172221 4.007030 2.835191 2.767817 12 C 2.518122 3.446918 2.763759 2.928324 3.029721 13 C 1.574813 2.181068 2.177527 2.518116 3.250047 14 H 3.079917 4.011149 2.952826 3.677009 3.611230 15 H 2.181068 2.488306 2.481304 3.446914 4.200771 16 H 2.177526 2.481301 3.057133 2.763752 3.641479 6 7 8 9 10 6 H 0.000000 7 H 2.422734 0.000000 8 H 3.040857 1.820145 0.000000 9 C 3.611227 3.258088 2.767824 0.000000 10 H 4.455667 3.536297 3.008867 1.074177 0.000000 11 H 3.102679 3.008847 3.122535 1.071505 1.820145 12 C 3.677002 3.827658 2.835191 1.316840 2.094960 13 C 3.079908 4.155099 3.363151 2.483225 3.469766 14 H 4.556443 4.455662 3.102687 2.074361 2.422730 15 H 4.011143 5.164234 4.172210 3.336696 4.229457 16 H 2.952813 4.372981 4.007025 2.696000 3.757154 11 12 13 14 15 11 H 0.000000 12 C 2.091349 0.000000 13 C 2.731283 1.505380 0.000000 14 H 3.040857 1.075938 2.207982 0.000000 15 H 3.715496 2.147646 1.084029 2.430434 0.000000 16 H 2.555495 2.142935 1.083645 3.042153 1.753895 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): 4.6203734 3.5401532 2.2866629 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3048364339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.678392792 A.U. after 10 cycles Convg = 0.7204D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.77D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000868054 -0.001469207 0.000832776 2 1 0.000076429 -0.000042851 0.000267713 3 1 0.000162928 -0.000275369 0.000072055 4 6 -0.003075223 0.000530931 0.000099340 5 6 -0.011858287 0.000720958 0.001008465 6 1 -0.000315292 0.000292572 0.000064575 7 1 -0.001600573 0.000425806 0.000242292 8 1 -0.000912884 -0.000189957 0.000006726 9 6 0.011857410 0.000730986 -0.001008539 10 1 0.001600131 0.000427070 -0.000242294 11 1 0.000913057 -0.000189122 -0.000006771 12 6 0.003074762 0.000533603 -0.000099007 13 6 -0.000866463 -0.001469816 -0.000833000 14 1 0.000314985 0.000292818 -0.000064507 15 1 -0.000076376 -0.000042890 -0.000267754 16 1 -0.000162659 -0.000275531 -0.000072073 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858287 RMS 0.002578388 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 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.71266 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753383 1.211167 0.226053 2 1 0 -1.232481 2.107122 -0.152287 3 1 0 -0.789761 1.244295 1.308647 4 6 0 -1.442737 -0.024665 -0.289402 5 6 0 -1.388908 -1.189750 0.321573 6 1 0 -1.908514 0.052190 -1.256302 7 1 0 -1.809528 -2.078981 -0.109782 8 1 0 -0.921674 -1.305794 1.279096 9 6 0 1.389868 -1.188634 -0.321575 10 1 0 1.811212 -2.077523 0.109777 11 1 0 0.922722 -1.305057 -1.279095 12 6 0 1.442757 -0.023505 0.289400 13 6 0 0.752404 1.211773 -0.226049 14 1 0 1.908479 0.053725 1.256296 15 1 0 1.230782 2.108111 0.152294 16 1 0 0.788754 1.244934 -1.308643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084163 0.000000 3 H 1.083712 1.753511 0.000000 4 C 1.506049 2.146514 2.142521 0.000000 5 C 2.485441 3.334422 2.694043 1.316667 0.000000 6 H 2.207925 2.428707 3.041659 1.075988 2.074149 7 H 3.471786 4.225901 3.754467 2.094520 1.074113 8 H 2.733553 3.713953 2.553669 2.091168 1.071739 9 C 3.263811 4.215136 3.650691 3.062599 2.852233 10 H 4.172067 5.181118 4.385979 3.868043 3.327726 11 H 3.377304 4.190174 4.015993 2.866059 2.814084 12 C 2.520210 3.448413 2.762303 2.942973 3.062595 13 C 1.572193 2.178729 2.175919 2.520206 3.263804 14 H 3.080030 4.008264 2.949694 3.691339 3.645915 15 H 2.178729 2.482023 2.483128 3.448410 4.215129 16 H 2.175918 2.483126 3.056455 2.762297 3.650685 6 7 8 9 10 6 H 0.000000 7 H 2.422023 0.000000 8 H 3.040759 1.820737 0.000000 9 C 3.645913 3.327718 2.814089 0.000000 10 H 4.498690 3.627391 3.071081 1.074113 0.000000 11 H 3.139831 3.071065 3.153750 1.071738 1.820737 12 C 3.691334 3.868033 2.866060 1.316667 2.094519 13 C 3.080023 4.172058 3.377298 2.485445 3.471789 14 H 4.569748 4.498686 3.139837 2.074148 2.422020 15 H 4.008259 5.181110 4.190166 3.334424 4.225900 16 H 2.949684 4.385972 4.015989 2.694048 3.754472 11 12 13 14 15 11 H 0.000000 12 C 2.091169 0.000000 13 C 2.733560 1.506050 0.000000 14 H 3.040759 1.075988 2.207925 0.000000 15 H 3.713959 2.146513 1.084163 2.428703 0.000000 16 H 2.553679 2.142522 1.083712 3.041657 1.753511 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): 4.6362885 3.4713439 2.2624004 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7607111197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.680111802 A.U. after 10 cycles Convg = 0.6665D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.77D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000713941 -0.001437796 0.000944887 2 1 0.000071708 -0.000040872 0.000281046 3 1 0.000166538 -0.000274744 0.000077908 4 6 -0.002884621 0.000529171 0.000158343 5 6 -0.010391644 0.000727360 0.000714982 6 1 -0.000256657 0.000267861 0.000048489 7 1 -0.001355540 0.000384158 0.000170089 8 1 -0.000848880 -0.000161416 0.000013372 9 6 0.010390824 0.000736092 -0.000715035 10 1 0.001355154 0.000385225 -0.000170084 11 1 0.000849027 -0.000160655 -0.000013409 12 6 0.002884171 0.000531653 -0.000158096 13 6 -0.000712463 -0.001438286 -0.000945059 14 1 0.000256385 0.000268060 -0.000048436 15 1 -0.000071661 -0.000040912 -0.000281076 16 1 -0.000166279 -0.000274898 -0.000077921 ------------------------------------------------------------------- Cartesian Forces: Max 0.010391644 RMS 0.002275008 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 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.02698 # 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 -0.751415 1.207099 0.228905 2 1 0 -1.230284 2.106195 -0.142582 3 1 0 -0.784014 1.234899 1.311833 4 6 0 -1.450606 -0.022846 -0.289010 5 6 0 -1.416876 -1.187744 0.323494 6 1 0 -1.916550 0.060893 -1.255317 7 1 0 -1.853827 -2.069713 -0.106380 8 1 0 -0.948976 -1.310744 1.280083 9 6 0 1.417833 -1.186604 -0.323496 10 1 0 1.855500 -2.068220 0.106375 11 1 0 0.950028 -1.309984 -1.280082 12 6 0 1.450625 -0.021680 0.289009 13 6 0 0.750440 1.207704 -0.228901 14 1 0 1.916506 0.062434 1.255312 15 1 0 1.228587 2.107183 0.142588 16 1 0 0.783016 1.235533 -1.311829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 H 1.083775 1.753179 0.000000 4 C 1.506609 2.145414 2.142188 0.000000 5 C 2.487380 3.331978 2.691937 1.316543 0.000000 6 H 2.207769 2.427427 3.041576 1.076041 2.073984 7 H 3.473504 4.222360 3.751838 2.094184 1.074052 8 H 2.735606 3.711951 2.551180 2.091021 1.071971 9 C 3.277286 4.229396 3.658703 3.095718 2.907606 10 H 4.187927 5.197094 4.396675 3.907713 3.395706 11 H 3.392294 4.209270 4.025091 2.898619 2.861579 12 C 2.522397 3.449840 2.760212 2.958251 3.095715 13 C 1.570081 2.176697 2.174661 2.522394 3.277280 14 H 3.079216 4.004168 2.944601 3.705355 3.680036 15 H 2.176697 2.475353 2.485674 3.449838 4.229391 16 H 2.174660 2.485673 3.056008 2.760207 3.658699 6 7 8 9 10 6 H 0.000000 7 H 2.421461 0.000000 8 H 3.040697 1.821281 0.000000 9 C 3.680034 3.395700 2.861583 0.000000 10 H 4.540451 3.715424 3.133120 1.074052 0.000000 11 H 3.177608 3.133109 3.187579 1.071971 1.821281 12 C 3.705351 3.907706 2.898619 1.316543 2.094183 13 C 3.079211 4.187920 3.392289 2.487383 3.473506 14 H 4.582094 4.540448 3.177612 2.073984 2.421459 15 H 4.004164 5.197088 4.209264 3.331979 4.222359 16 H 2.944593 4.396669 4.025087 2.691941 3.751841 11 12 13 14 15 11 H 0.000000 12 C 2.091021 0.000000 13 C 2.735611 1.506610 0.000000 14 H 3.040697 1.076041 2.207769 0.000000 15 H 3.711955 2.145413 1.084293 2.427424 0.000000 16 H 2.551187 2.142188 1.083775 3.041575 1.753179 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): 4.6539165 3.4038342 2.2385007 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2288928782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.681625190 A.U. after 10 cycles Convg = 0.6462D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.72D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000617911 -0.001379408 0.001033073 2 1 0.000067216 -0.000040714 0.000291825 3 1 0.000170571 -0.000272334 0.000080162 4 6 -0.002617325 0.000514051 0.000200701 5 6 -0.009094793 0.000721081 0.000484415 6 1 -0.000198959 0.000243584 0.000035035 7 1 -0.001147776 0.000344955 0.000111001 8 1 -0.000785443 -0.000136692 0.000016989 9 6 0.009094033 0.000728671 -0.000484451 10 1 0.001147441 0.000345856 -0.000110993 11 1 0.000785567 -0.000136001 -0.000017018 12 6 0.002616891 0.000516283 -0.000200523 13 6 -0.000616556 -0.001379831 -0.001033203 14 1 0.000198719 0.000243737 -0.000034996 15 1 -0.000067173 -0.000040755 -0.000291846 16 1 -0.000170323 -0.000272484 -0.000080171 ------------------------------------------------------------------- Cartesian Forces: Max 0.009094793 RMS 0.002003755 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 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.34129 # 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 -0.749432 1.202691 0.232388 2 1 0 -1.228048 2.105270 -0.131266 3 1 0 -0.777325 1.224382 1.315647 4 6 0 -1.458606 -0.020847 -0.288460 5 6 0 -1.444682 -1.185544 0.325002 6 1 0 -1.923487 0.069902 -1.254707 7 1 0 -1.896551 -2.060164 -0.104318 8 1 0 -0.977634 -1.315562 1.281335 9 6 0 1.445637 -1.184382 -0.325004 10 1 0 1.898214 -2.058636 0.104314 11 1 0 0.978692 -1.314777 -1.281335 12 6 0 1.458622 -0.019674 0.288459 13 6 0 0.748461 1.203294 -0.232384 14 1 0 1.923434 0.071448 1.254704 15 1 0 1.226351 2.106256 0.131272 16 1 0 0.776336 1.225011 -1.315644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084419 0.000000 3 H 1.083836 1.752904 0.000000 4 C 1.507069 2.144351 2.141939 0.000000 5 C 2.489100 3.329349 2.689701 1.316453 0.000000 6 H 2.207503 2.426619 3.041913 1.076096 2.073856 7 H 3.474978 4.218822 3.749295 2.093924 1.073993 8 H 2.737511 3.709480 2.548062 2.090904 1.072199 9 C 3.290460 4.243575 3.665439 3.128861 2.962508 10 H 4.202700 5.212209 4.405002 3.946529 3.462073 11 H 3.408139 4.229548 4.034259 2.932656 2.910285 12 C 2.524445 3.451051 2.757218 2.973727 3.128859 13 C 1.568342 2.174942 2.173677 2.524443 3.290457 14 H 3.077183 3.998647 2.937187 3.718611 3.713298 15 H 2.174942 2.468401 2.489009 3.451049 4.243572 16 H 2.173676 2.489008 3.055742 2.757215 3.665435 6 7 8 9 10 6 H 0.000000 7 H 2.421012 0.000000 8 H 3.040667 1.821777 0.000000 9 C 3.713296 3.462068 2.910288 0.000000 10 H 4.580722 3.800496 3.195003 1.073993 0.000000 11 H 3.215693 3.194994 3.224049 1.072199 1.821777 12 C 3.718608 3.946524 2.932657 1.316453 2.093923 13 C 3.077179 4.202695 3.408136 2.489102 3.474980 14 H 4.593033 4.580720 3.215697 2.073856 2.421011 15 H 3.998645 5.212204 4.229544 3.329350 4.218821 16 H 2.937181 4.404998 4.034256 2.689703 3.749297 11 12 13 14 15 11 H 0.000000 12 C 2.090904 0.000000 13 C 2.737514 1.507069 0.000000 14 H 3.040667 1.076096 2.207503 0.000000 15 H 3.709483 2.144350 1.084419 2.426617 0.000000 16 H 2.548067 2.141939 1.083836 3.041912 1.752904 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): 4.6731012 3.3380889 2.2151441 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7141412777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.682956863 A.U. after 10 cycles Convg = 0.6121D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.69D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000554725 -0.001301620 0.001095658 2 1 0.000063042 -0.000042249 0.000298780 3 1 0.000173139 -0.000267465 0.000078516 4 6 -0.002313571 0.000486682 0.000231732 5 6 -0.007950730 0.000706468 0.000306482 6 1 -0.000144431 0.000219406 0.000024384 7 1 -0.000971761 0.000308951 0.000063559 8 1 -0.000724589 -0.000114909 0.000018316 9 6 0.007950029 0.000713057 -0.000306506 10 1 0.000971472 0.000309714 -0.000063551 11 1 0.000724692 -0.000114283 -0.000018336 12 6 0.002313163 0.000488638 -0.000231608 13 6 -0.000553499 -0.001302005 -0.001095753 14 1 0.000144222 0.000219517 -0.000024356 15 1 -0.000063001 -0.000042290 -0.000298794 16 1 -0.000172902 -0.000267612 -0.000078523 ------------------------------------------------------------------- Cartesian Forces: Max 0.007950730 RMS 0.001761940 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 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.65561 # 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 -0.747373 1.197979 0.236517 2 1 0 -1.225798 2.104320 -0.118286 3 1 0 -0.769634 1.212731 1.320082 4 6 0 -1.466549 -0.018689 -0.287752 5 6 0 -1.472310 -1.183156 0.326132 6 1 0 -1.929083 0.079147 -1.254500 7 1 0 -1.937764 -2.050358 -0.103582 8 1 0 -1.007619 -1.320239 1.282873 9 6 0 1.473263 -1.181970 -0.326134 10 1 0 1.939418 -2.048797 0.103578 11 1 0 1.008680 -1.319428 -1.282875 12 6 0 1.466564 -0.017510 0.287751 13 6 0 0.746407 1.198581 -0.236514 14 1 0 1.929021 0.080698 1.254498 15 1 0 1.224103 2.105305 0.118291 16 1 0 0.768656 1.213353 -1.320079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084541 0.000000 3 H 1.083894 1.752689 0.000000 4 C 1.507433 2.143327 2.141779 0.000000 5 C 2.490656 3.326526 2.687371 1.316385 0.000000 6 H 2.207115 2.426297 3.042664 1.076155 2.073752 7 H 3.476262 4.215266 3.746879 2.093715 1.073938 8 H 2.739346 3.706543 2.544398 2.090817 1.072420 9 C 3.303326 4.257679 3.670860 3.161833 3.016927 10 H 4.216406 5.226490 4.410943 3.984356 3.526862 11 H 3.424853 4.251025 4.043466 2.967988 2.960200 12 C 2.526174 3.451933 2.753140 2.989040 3.161832 13 C 1.566888 2.173461 2.172918 2.526172 3.303323 14 H 3.073709 3.991549 2.927207 3.730725 3.745430 15 H 2.173461 2.461297 2.493186 3.451931 4.257677 16 H 2.172918 2.493185 3.055615 2.753138 3.670857 6 7 8 9 10 6 H 0.000000 7 H 2.420636 0.000000 8 H 3.040665 1.822225 0.000000 9 C 3.745429 3.526859 2.960202 0.000000 10 H 4.619288 3.882713 3.256771 1.073938 0.000000 11 H 3.253808 3.256766 3.263208 1.072420 1.822225 12 C 3.730723 3.984353 2.967988 1.316385 2.093715 13 C 3.073707 4.216403 3.424850 2.490658 3.476263 14 H 4.602178 4.619287 3.253811 2.073752 2.420635 15 H 3.991547 5.226487 4.251022 3.326526 4.215265 16 H 2.927203 4.410939 4.043464 2.687373 3.746880 11 12 13 14 15 11 H 0.000000 12 C 2.090817 0.000000 13 C 2.739348 1.507434 0.000000 14 H 3.040665 1.076155 2.207115 0.000000 15 H 3.706545 2.143326 1.084541 2.426296 0.000000 16 H 2.544401 2.141779 1.083894 3.042664 1.752689 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): 4.6937028 3.2744266 2.1924635 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2198114263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.684128263 A.U. after 10 cycles Convg = 0.5584D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.32D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.64D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000509646 -0.001211501 0.001129378 2 1 0.000059633 -0.000045307 0.000300701 3 1 0.000172977 -0.000259617 0.000072799 4 6 -0.002003237 0.000448705 0.000253967 5 6 -0.006943102 0.000687151 0.000173120 6 1 -0.000095223 0.000195267 0.000016856 7 1 -0.000822775 0.000276470 0.000026756 8 1 -0.000666842 -0.000095233 0.000017545 9 6 0.006942457 0.000692866 -0.000173135 10 1 0.000822525 0.000277117 -0.000026749 11 1 0.000666927 -0.000094667 -0.000017559 12 6 0.002002863 0.000450384 -0.000253884 13 6 -0.000508546 -0.001211864 -0.001129444 14 1 0.000095043 0.000195339 -0.000016837 15 1 -0.000059592 -0.000045348 -0.000300709 16 1 -0.000172753 -0.000259760 -0.000072803 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943102 RMS 0.001547097 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 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.96993 # 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 -0.745199 1.193000 0.241275 2 1 0 -1.223545 2.103314 -0.103679 3 1 0 -0.760949 1.199983 1.325087 4 6 0 -1.474294 -0.016402 -0.286887 5 6 0 -1.499744 -1.180578 0.326927 6 1 0 -1.933177 0.088539 -1.254698 7 1 0 -1.977543 -2.040315 -0.104110 8 1 0 -1.038881 -1.324743 1.284716 9 6 0 1.500695 -1.179370 -0.326930 10 1 0 1.979187 -2.038722 0.104105 11 1 0 1.039946 -1.323906 -1.284718 12 6 0 1.474306 -0.015216 0.286887 13 6 0 0.744237 1.193599 -0.241273 14 1 0 1.933107 0.090094 1.254697 15 1 0 1.221851 2.104298 0.103684 16 1 0 0.759982 1.200598 -1.325084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084658 0.000000 3 H 1.083949 1.752534 0.000000 4 C 1.507709 2.142344 2.141708 0.000000 5 C 2.492097 3.323501 2.684998 1.316329 0.000000 6 H 2.206595 2.426467 3.043800 1.076218 2.073659 7 H 3.477397 4.211672 3.744628 2.093536 1.073886 8 H 2.741176 3.703150 2.540299 2.090760 1.072631 9 C 3.315876 4.271691 3.674985 3.194472 3.070857 10 H 4.229080 5.239956 4.414562 4.021092 3.590129 11 H 3.442414 4.273650 4.052693 3.004436 3.011307 12 C 2.527463 3.452407 2.747897 3.003907 3.194472 13 C 1.565654 2.172253 2.172351 2.527462 3.315874 14 H 3.068672 3.982801 2.914576 3.741417 3.776219 15 H 2.172253 2.454173 2.498221 3.452407 4.271689 16 H 2.172351 2.498221 3.055592 2.747895 3.674984 6 7 8 9 10 6 H 0.000000 7 H 2.420298 0.000000 8 H 3.040684 1.822626 0.000000 9 C 3.776219 3.590127 3.011309 0.000000 10 H 4.655984 3.962205 3.318485 1.073886 0.000000 11 H 3.291712 3.318481 3.305074 1.072631 1.822626 12 C 3.741416 4.021090 3.004436 1.316329 2.093536 13 C 3.068670 4.229078 3.442412 2.492098 3.477397 14 H 4.609254 4.655983 3.291714 2.073659 2.420298 15 H 3.982799 5.239954 4.273649 3.323501 4.211671 16 H 2.914573 4.414560 4.052692 2.684999 3.744629 11 12 13 14 15 11 H 0.000000 12 C 2.090761 0.000000 13 C 2.741178 1.507710 0.000000 14 H 3.040684 1.076218 2.206595 0.000000 15 H 3.703152 2.142344 1.084658 2.426466 0.000000 16 H 2.540301 2.141708 1.083949 3.043800 1.752534 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): 4.7156152 3.2130302 2.1705438 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7480364401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.685158369 A.U. after 10 cycles Convg = 0.4771D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-15 1.58D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000473105 -0.001114733 0.001131433 2 1 0.000057262 -0.000049553 0.000296636 3 1 0.000169245 -0.000248452 0.000063234 4 6 -0.001707441 0.000401831 0.000268280 5 6 -0.006056424 0.000665631 0.000077864 6 1 -0.000053064 0.000171242 0.000012623 7 1 -0.000696796 0.000247598 -0.000000175 8 1 -0.000611934 -0.000077039 0.000014772 9 6 0.006055828 0.000670587 -0.000077873 10 1 0.000696580 0.000248148 0.000000181 11 1 0.000612002 -0.000076527 -0.000014781 12 6 0.001707108 0.000403250 -0.000268227 13 6 -0.000472126 -0.001115079 -0.001131477 14 1 0.000052910 0.000171281 -0.000012611 15 1 -0.000057219 -0.000049595 -0.000296641 16 1 -0.000169034 -0.000248590 -0.000063237 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056424 RMS 0.001356655 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 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.28425 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742890 1.187784 0.246602 2 1 0 -1.221282 2.102211 -0.087593 3 1 0 -0.751351 1.186233 1.330568 4 6 0 -1.481743 -0.014024 -0.285871 5 6 0 -1.526978 -1.177804 0.327446 6 1 0 -1.935713 0.097968 -1.255281 7 1 0 -2.015991 -2.030045 -0.105777 8 1 0 -1.071345 -1.329018 1.286873 9 6 0 1.527926 -1.176574 -0.327449 10 1 0 2.017627 -2.028422 0.105773 11 1 0 1.072415 -1.328154 -1.286875 12 6 0 1.481754 -0.012831 0.285871 13 6 0 0.741933 1.188382 -0.246599 14 1 0 1.935635 0.099524 1.255280 15 1 0 1.219589 2.103193 0.087597 16 1 0 0.750395 1.186841 -1.330565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084768 0.000000 3 H 1.084000 1.752435 0.000000 4 C 1.507903 2.141402 2.141720 0.000000 5 C 2.493459 3.320272 2.682633 1.316278 0.000000 6 H 2.205942 2.427118 3.045267 1.076284 2.073568 7 H 3.478417 4.208021 3.742573 2.093370 1.073840 8 H 2.743053 3.699321 2.535901 2.090732 1.072831 9 C 3.328112 4.285570 3.677905 3.226664 3.124312 10 H 4.240786 5.252623 4.416035 4.056695 3.651974 11 H 3.460755 4.297293 4.061930 3.041820 3.063573 12 C 2.528253 3.452432 2.741515 3.018146 3.226664 13 C 1.564593 2.171309 2.171948 2.528252 3.328111 14 H 3.062065 3.972429 2.899396 3.750535 3.805539 15 H 2.171309 2.447151 2.504076 3.452431 4.285569 16 H 2.171948 2.504076 3.055629 2.741515 3.677904 6 7 8 9 10 6 H 0.000000 7 H 2.419967 0.000000 8 H 3.040718 1.822984 0.000000 9 C 3.805539 3.651972 3.063574 0.000000 10 H 4.690724 4.039162 3.380223 1.073840 0.000000 11 H 3.329212 3.380221 3.349610 1.072831 1.822984 12 C 3.750534 4.056693 3.041820 1.316278 2.093370 13 C 3.062064 4.240785 3.460755 2.493459 3.478417 14 H 4.614136 4.690724 3.329213 2.073568 2.419967 15 H 3.972428 5.252622 4.297292 3.320272 4.208020 16 H 2.899395 4.416034 4.061929 2.682634 3.742573 11 12 13 14 15 11 H 0.000000 12 C 2.090732 0.000000 13 C 2.743054 1.507903 0.000000 14 H 3.040718 1.076284 2.205942 0.000000 15 H 3.699321 2.141402 1.084768 2.427117 0.000000 16 H 2.535903 2.141720 1.084000 3.045266 1.752435 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): 4.7387761 3.1539454 2.1494163 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2996351801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686063609 A.U. after 9 cycles Convg = 0.8024D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-15 1.52D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000438667 -0.001015478 0.001100619 2 1 0.000055872 -0.000054438 0.000286013 3 1 0.000161499 -0.000233839 0.000050558 4 6 -0.001439732 0.000347746 0.000274848 5 6 -0.005276014 0.000643311 0.000015252 6 1 -0.000019055 0.000147473 0.000011493 7 1 -0.000590326 0.000222204 -0.000018028 8 1 -0.000559270 -0.000059939 0.000010285 9 6 0.005275459 0.000647605 -0.000015257 10 1 0.000590137 0.000222671 0.000018032 11 1 0.000559322 -0.000059478 -0.000010290 12 6 0.001439445 0.000348933 -0.000274816 13 6 -0.000437800 -0.001015808 -0.001100646 14 1 0.000018926 0.000147486 -0.000011487 15 1 -0.000055827 -0.000054480 -0.000286016 16 1 -0.000161304 -0.000233969 -0.000050560 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276014 RMS 0.001187831 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 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.59857 # 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 -0.740451 1.182360 0.252394 2 1 0 -1.218984 2.100964 -0.070284 3 1 0 -0.740998 1.171633 1.336388 4 6 0 -1.488854 -0.011601 -0.284715 5 6 0 -1.554021 -1.174820 0.327765 6 1 0 -1.936743 0.107304 -1.256205 7 1 0 -2.053257 -2.019552 -0.108392 8 1 0 -1.104908 -1.332984 1.289351 9 6 0 1.554967 -1.173568 -0.327768 10 1 0 2.054883 -2.017898 0.108388 11 1 0 1.105980 -1.332092 -1.289353 12 6 0 1.488863 -0.010403 0.284715 13 6 0 0.739498 1.182957 -0.252392 14 1 0 1.936657 0.108861 1.256204 15 1 0 1.217292 2.101944 0.070288 16 1 0 0.740054 1.172232 -1.336385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084872 0.000000 3 H 1.084047 1.752384 0.000000 4 C 1.508024 2.140500 2.141799 0.000000 5 C 2.494770 3.316843 2.680330 1.316228 0.000000 6 H 2.205160 2.428223 3.046988 1.076353 2.073470 7 H 3.479349 4.204297 3.740732 2.093205 1.073798 8 H 2.745008 3.695080 2.531354 2.090730 1.073017 9 C 3.340049 4.299262 3.679787 3.258353 3.177347 10 H 4.251621 5.264518 4.415659 4.091190 3.712560 11 H 3.479765 4.321743 4.071177 3.079961 3.116956 12 C 2.528551 3.452003 2.734136 3.031674 3.258353 13 C 1.563668 2.170611 2.171685 2.528550 3.340048 14 H 3.054004 3.960570 2.881969 3.758067 3.833363 15 H 2.170611 2.440328 2.510654 3.452003 4.299262 16 H 2.171685 2.510654 3.055688 2.734136 3.679786 6 7 8 9 10 6 H 0.000000 7 H 2.419621 0.000000 8 H 3.040762 1.823301 0.000000 9 C 3.833362 3.712559 3.116957 0.000000 10 H 4.723524 4.113856 3.442101 1.073798 0.000000 11 H 3.366174 3.442099 3.396725 1.073017 1.823301 12 C 3.758066 4.091189 3.079961 1.316228 2.093205 13 C 3.054003 4.251621 3.479765 2.494770 3.479349 14 H 4.616863 4.723524 3.366174 2.073470 2.419621 15 H 3.960569 5.264518 4.321743 3.316843 4.204297 16 H 2.881968 4.415658 4.071177 2.680330 3.740732 11 12 13 14 15 11 H 0.000000 12 C 2.090730 0.000000 13 C 2.745008 1.508024 0.000000 14 H 3.040762 1.076353 2.205160 0.000000 15 H 3.695081 2.140500 1.084872 2.428222 0.000000 16 H 2.531354 2.141799 1.084047 3.046988 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): 4.7631721 3.0970808 2.1290536 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8739895301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686857839 A.U. after 9 cycles Convg = 0.6163D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.27D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 1.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000402127 -0.000916601 0.001038058 2 1 0.000055103 -0.000059201 0.000268746 3 1 0.000149730 -0.000215885 0.000035979 4 6 -0.001207046 0.000288055 0.000273747 5 6 -0.004587951 0.000620818 -0.000019646 6 1 0.000006501 0.000124109 0.000012842 7 1 -0.000500188 0.000199905 -0.000027836 8 1 -0.000508318 -0.000043721 0.000004683 9 6 0.004587430 0.000624537 0.000019643 10 1 0.000500022 0.000200302 0.000027839 11 1 0.000508356 -0.000043305 -0.000004685 12 6 0.001206809 0.000289043 -0.000273729 13 6 -0.000401361 -0.000916909 -0.001038074 14 1 -0.000006607 0.000124102 -0.000012839 15 1 -0.000055055 -0.000059244 -0.000268747 16 1 -0.000149552 -0.000216006 -0.000035981 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587951 RMS 0.001037731 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 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.91291 # 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 -0.737904 1.176752 0.258511 2 1 0 -1.216616 2.099523 -0.052110 3 1 0 -0.730116 1.156384 1.342380 4 6 0 -1.495630 -0.009187 -0.283441 5 6 0 -1.580908 -1.171604 0.327979 6 1 0 -1.936409 0.116402 -1.257416 7 1 0 -2.089526 -2.008833 -0.111700 8 1 0 -1.139455 -1.336537 1.292162 9 6 0 1.581851 -1.170330 -0.327981 10 1 0 2.091143 -2.007150 0.111696 11 1 0 1.140530 -1.335617 -1.292164 12 6 0 1.495637 -0.007984 0.283441 13 6 0 0.736956 1.177347 -0.258508 14 1 0 1.936315 0.117959 1.257416 15 1 0 1.214925 2.100501 0.052114 16 1 0 0.729184 1.156974 -1.342377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084968 0.000000 3 H 1.084088 1.752368 0.000000 4 C 1.508082 2.139631 2.141929 0.000000 5 C 2.496049 3.313223 2.678131 1.316176 0.000000 6 H 2.204267 2.429739 3.048876 1.076423 2.073359 7 H 3.480215 4.200489 3.739110 2.093034 1.073761 8 H 2.747053 3.690464 2.526803 2.090752 1.073188 9 C 3.351721 4.312709 3.680883 3.289548 3.230067 10 H 4.261725 5.275686 4.413846 4.124674 3.772119 11 H 3.499301 4.346729 4.080467 3.118698 3.171434 12 C 2.528423 3.451158 2.726001 3.044509 3.289548 13 C 1.562857 2.170127 2.171539 2.528423 3.351721 14 H 3.044717 3.947458 2.862761 3.764127 3.859753 15 H 2.170127 2.433774 2.517802 3.451158 4.312709 16 H 2.171539 2.517802 3.055729 2.726000 3.680883 6 7 8 9 10 6 H 0.000000 7 H 2.419243 0.000000 8 H 3.040808 1.823580 0.000000 9 C 3.859752 3.772119 3.171434 0.000000 10 H 4.754485 4.186634 3.504281 1.073761 0.000000 11 H 3.402517 3.504281 3.446313 1.073188 1.823580 12 C 3.764127 4.124673 3.118699 1.316176 2.093034 13 C 3.044717 4.261725 3.499301 2.496049 3.480215 14 H 4.617616 4.754485 3.402518 2.073359 2.419243 15 H 3.947458 5.275686 4.346729 3.313223 4.200489 16 H 2.862761 4.413846 4.080466 2.678131 3.739110 11 12 13 14 15 11 H 0.000000 12 C 2.090752 0.000000 13 C 2.747053 1.508083 0.000000 14 H 3.040808 1.076423 2.204267 0.000000 15 H 3.690464 2.139631 1.084968 2.429739 0.000000 16 H 2.526804 2.141929 1.084088 3.048876 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): 4.7888364 3.0422239 2.1093726 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4690801270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.687552514 A.U. after 9 cycles Convg = 0.5265D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-15 1.42D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000361346 -0.000819910 0.000947349 2 1 0.000054360 -0.000063029 0.000245337 3 1 0.000134358 -0.000195024 0.000021013 4 6 -0.001010583 0.000224355 0.000265208 5 6 -0.003979161 0.000598329 -0.000031539 6 1 0.000024023 0.000101296 0.000015754 7 1 -0.000423632 0.000180135 -0.000030884 8 1 -0.000458672 -0.000028299 -0.000001254 9 6 0.003978668 0.000601545 0.000031538 10 1 0.000423484 0.000180473 0.000030886 11 1 0.000458696 -0.000027927 0.000001253 12 6 0.001010400 0.000225177 -0.000265199 13 6 -0.000360671 -0.000820191 -0.000947358 14 1 -0.000024108 0.000101275 -0.000015753 15 1 -0.000054309 -0.000063072 -0.000245338 16 1 -0.000134199 -0.000195132 -0.000021014 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979161 RMS 0.000903551 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 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.22725 # 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 -0.735292 1.170980 0.264783 2 1 0 -1.214145 2.097840 -0.033506 3 1 0 -0.718989 1.140726 1.348361 4 6 0 -1.502110 -0.006846 -0.282081 5 6 0 -1.607696 -1.168129 0.328204 6 1 0 -1.934910 0.125094 -1.258868 7 1 0 -2.125016 -1.997885 -0.115390 8 1 0 -1.174883 -1.339541 1.295342 9 6 0 1.608636 -1.166833 -0.328207 10 1 0 2.126624 -1.996173 0.115386 11 1 0 1.175961 -1.338593 -1.295345 12 6 0 1.502115 -0.005637 0.282081 13 6 0 0.734349 1.171572 -0.264780 14 1 0 1.934809 0.126650 1.258869 15 1 0 1.212456 2.098817 0.033511 16 1 0 0.718071 1.141307 -1.348358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085056 0.000000 3 H 1.084123 1.752371 0.000000 4 C 1.508092 2.138788 2.142087 0.000000 5 C 2.497307 3.309422 2.676066 1.316121 0.000000 6 H 2.203287 2.431613 3.050838 1.076494 2.073233 7 H 3.481030 4.196588 3.737693 2.092853 1.073727 8 H 2.749184 3.685509 2.522375 2.090794 1.073343 9 C 3.363184 4.325857 3.681514 3.320307 3.282632 10 H 4.271269 5.286195 4.411108 4.157296 3.830939 11 H 3.519210 4.371946 4.089870 3.157897 3.227029 12 C 2.527987 3.449968 2.717426 3.056738 3.320307 13 C 1.562140 2.169813 2.171490 2.527987 3.363184 14 H 3.034514 3.933413 2.842359 3.768920 3.884833 15 H 2.169813 2.427526 2.525322 3.449968 4.325857 16 H 2.171490 2.525322 3.055722 2.717426 3.681514 6 7 8 9 10 6 H 0.000000 7 H 2.418827 0.000000 8 H 3.040854 1.823824 0.000000 9 C 3.884833 3.830939 3.227029 0.000000 10 H 4.783765 4.257898 3.566988 1.073727 0.000000 11 H 3.438201 3.566988 3.498303 1.073343 1.823824 12 C 3.768920 4.157296 3.157897 1.316121 2.092853 13 C 3.034514 4.271269 3.519210 2.497307 3.481030 14 H 4.616679 4.783765 3.438201 2.073233 2.418827 15 H 3.933413 5.286194 4.371946 3.309422 4.196588 16 H 2.842359 4.411108 4.089870 2.676066 3.737693 11 12 13 14 15 11 H 0.000000 12 C 2.090794 0.000000 13 C 2.749184 1.508092 0.000000 14 H 3.040854 1.076494 2.203287 0.000000 15 H 3.685509 2.138788 1.085056 2.431613 0.000000 16 H 2.522375 2.142087 1.084123 3.050838 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): 4.8158423 2.9890761 2.0902484 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0817699112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688157075 A.U. after 9 cycles Convg = 0.5080D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-15 1.49D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000315841 -0.000726508 0.000834519 2 1 0.000052996 -0.000065156 0.000216882 3 1 0.000116222 -0.000171970 0.000007201 4 6 -0.000847247 0.000158136 0.000249848 5 6 -0.003437757 0.000575911 -0.000025100 6 1 0.000034684 0.000079150 0.000019210 7 1 -0.000358159 0.000162226 -0.000028700 8 1 -0.000410320 -0.000013623 -0.000006713 9 6 0.003437288 0.000578685 0.000025101 10 1 0.000358027 0.000162513 0.000028701 11 1 0.000410332 -0.000013291 0.000006713 12 6 0.000847118 0.000158823 -0.000249844 13 6 -0.000315249 -0.000726757 -0.000834524 14 1 -0.000034749 0.000079122 -0.000019209 15 1 -0.000052943 -0.000065198 -0.000216883 16 1 -0.000116082 -0.000172064 -0.000007202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437757 RMS 0.000782858 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 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.54160 # 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 -0.732674 1.165064 0.271021 2 1 0 -1.211551 2.095876 -0.014963 3 1 0 -0.707940 1.124923 1.354147 4 6 0 -1.508347 -0.004649 -0.280679 5 6 0 -1.634459 -1.164357 0.328580 6 1 0 -1.932440 0.133177 -1.260545 7 1 0 -2.159939 -1.986709 -0.119117 8 1 0 -1.211123 -1.341823 1.298970 9 6 0 1.635396 -1.163040 -0.328582 10 1 0 2.161538 -1.984969 0.119113 11 1 0 1.212203 -1.340845 -1.298973 12 6 0 1.508350 -0.003435 0.280679 13 6 0 0.731735 1.165654 -0.271019 14 1 0 1.932332 0.134730 1.260545 15 1 0 1.209863 2.096850 0.014967 16 1 0 0.707034 1.125495 -1.354144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085136 0.000000 3 H 1.084151 1.752380 0.000000 4 C 1.508068 2.137965 2.142251 0.000000 5 C 2.498545 3.305448 2.674140 1.316064 0.000000 6 H 2.202254 2.433791 3.052797 1.076563 2.073091 7 H 3.481805 4.192587 3.736450 2.092663 1.073697 8 H 2.751377 3.680244 2.518149 2.090854 1.073483 9 C 3.374514 4.338663 3.682061 3.350714 3.335239 10 H 4.280449 5.296131 4.408020 4.189220 3.889329 11 H 3.539351 4.397081 4.099513 3.197458 3.283834 12 C 2.527384 3.448532 2.708776 3.068483 3.350714 13 C 1.561506 2.169617 2.171517 2.527384 3.374514 14 H 3.023739 3.918802 2.821397 3.772674 3.908732 15 H 2.169617 2.421599 2.532985 3.448532 4.338663 16 H 2.171517 2.532985 3.055650 2.708776 3.682061 6 7 8 9 10 6 H 0.000000 7 H 2.418374 0.000000 8 H 3.040895 1.824034 0.000000 9 C 3.908732 3.889329 3.283834 0.000000 10 H 4.811513 4.328040 3.630502 1.073697 0.000000 11 H 3.473183 3.630502 3.552721 1.073483 1.824034 12 C 3.772674 4.189220 3.197458 1.316064 2.092663 13 C 3.023739 4.280449 3.539351 2.498545 3.481805 14 H 4.614364 4.811513 3.473183 2.073091 2.418374 15 H 3.918802 5.296131 4.397081 3.305448 4.192587 16 H 2.821396 4.408020 4.099513 2.674140 3.736450 11 12 13 14 15 11 H 0.000000 12 C 2.090854 0.000000 13 C 2.751377 1.508068 0.000000 14 H 3.040895 1.076563 2.202254 0.000000 15 H 3.680244 2.137965 1.085136 2.433791 0.000000 16 H 2.518149 2.142251 1.084151 3.052797 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): 4.8442878 2.9373056 2.0715384 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7083290636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688679514 A.U. after 9 cycles Convg = 0.5309D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.46D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000266627 -0.000637007 0.000707359 2 1 0.000050440 -0.000065024 0.000184971 3 1 0.000096465 -0.000147659 -0.000004136 4 6 -0.000711065 0.000090735 0.000228724 5 6 -0.002953487 0.000553766 -0.000005019 6 1 0.000040200 0.000057746 0.000022389 7 1 -0.000301653 0.000145503 -0.000022944 8 1 -0.000363631 0.000000376 -0.000011132 9 6 0.002953038 0.000556145 0.000005019 10 1 0.000301535 0.000145745 0.000022945 11 1 0.000363631 0.000000670 0.000011132 12 6 0.000710991 0.000091310 -0.000228722 13 6 -0.000266112 -0.000637219 -0.000707362 14 1 -0.000040247 0.000057714 -0.000022389 15 1 -0.000050388 -0.000065064 -0.000184971 16 1 -0.000096346 -0.000147736 0.000004135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953487 RMS 0.000673788 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 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.85594 # 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 -0.730119 1.159025 0.277030 2 1 0 -1.208837 2.093595 0.003001 3 1 0 -0.697313 1.109258 1.359564 4 6 0 -1.514384 -0.002683 -0.279293 5 6 0 -1.661275 -1.160242 0.329270 6 1 0 -1.929123 0.140397 -1.262479 7 1 0 -2.194475 -1.975324 -0.122508 8 1 0 -1.248167 -1.343154 1.303189 9 6 0 1.662209 -1.158903 -0.329272 10 1 0 2.196065 -1.973556 0.122504 11 1 0 1.249248 -1.342146 -1.303192 12 6 0 1.514385 -0.001464 0.279293 13 6 0 0.729186 1.159613 -0.277027 14 1 0 1.929010 0.141947 1.262479 15 1 0 1.207151 2.094567 -0.002996 16 1 0 0.696420 1.109822 -1.359562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085211 0.000000 3 H 1.084174 1.752381 0.000000 4 C 1.508023 2.137154 2.142398 0.000000 5 C 2.499756 3.301303 2.672332 1.316005 0.000000 6 H 2.201205 2.436233 3.054694 1.076631 2.072937 7 H 3.482544 4.188476 3.735328 2.092467 1.073669 8 H 2.753594 3.674681 2.514149 2.090930 1.073608 9 C 3.385798 4.351098 3.682942 3.380840 3.388100 10 H 4.289464 5.305596 4.405189 4.220570 3.947569 11 H 3.559614 4.421836 4.109592 3.237312 3.342030 12 C 2.526765 3.446962 2.700425 3.079848 3.380840 13 C 1.560945 2.169486 2.171604 2.526765 3.385798 14 H 3.012727 3.904010 2.800479 3.775571 3.931503 15 H 2.169486 2.415995 2.540549 3.446962 4.351098 16 H 2.171604 2.540549 3.055509 2.700425 3.682942 6 7 8 9 10 6 H 0.000000 7 H 2.417895 0.000000 8 H 3.040934 1.824212 0.000000 9 C 3.931503 3.947569 3.342030 0.000000 10 H 4.837784 4.397371 3.695153 1.073669 0.000000 11 H 3.507368 3.695153 3.609751 1.073608 1.824212 12 C 3.775571 4.220570 3.237312 1.316005 2.092467 13 C 3.012727 4.289464 3.559614 2.499756 3.482544 14 H 4.610922 4.837784 3.507369 2.072937 2.417895 15 H 3.904010 5.305596 4.421836 3.301303 4.188476 16 H 2.800479 4.405189 4.109593 2.672332 3.735328 11 12 13 14 15 11 H 0.000000 12 C 2.090930 0.000000 13 C 2.753594 1.508023 0.000000 14 H 3.040934 1.076631 2.201205 0.000000 15 H 3.674681 2.137154 1.085211 2.436233 0.000000 16 H 2.514149 2.142398 1.084174 3.054694 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): 4.8742732 2.8866085 2.0531119 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3451187394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689126980 A.U. after 9 cycles Convg = 0.6701D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.48D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000215773 -0.000551741 0.000574517 2 1 0.000046324 -0.000062358 0.000151480 3 1 0.000076387 -0.000123107 -0.000012092 4 6 -0.000594998 0.000023236 0.000203392 5 6 -0.002518156 0.000532406 0.000023979 6 1 0.000042556 0.000037086 0.000024942 7 1 -0.000252449 0.000129347 -0.000015292 8 1 -0.000319306 0.000013799 -0.000014400 9 6 0.002517726 0.000534434 -0.000023978 10 1 0.000252345 0.000129550 0.000015292 11 1 0.000319295 0.000014056 0.000014401 12 6 0.000594979 0.000023716 -0.000203391 13 6 -0.000215328 -0.000551913 -0.000574518 14 1 -0.000042586 0.000037052 -0.000024941 15 1 -0.000046273 -0.000062395 -0.000151480 16 1 -0.000076288 -0.000123168 0.000012092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518156 RMS 0.000575148 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 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 8.17028 # 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 -0.727706 1.152899 0.282611 2 1 0 -1.206041 2.090974 0.019847 3 1 0 -0.687461 1.094033 1.364455 4 6 0 -1.520222 -0.001054 -0.277996 5 6 0 -1.688210 -1.155729 0.330465 6 1 0 -1.924952 0.146423 -1.264768 7 1 0 -2.228721 -1.963776 -0.125181 8 1 0 -1.286079 -1.343235 1.308223 9 6 0 1.689140 -1.154368 -0.330467 10 1 0 2.230301 -1.961981 0.125177 11 1 0 1.287160 -1.342196 -1.308226 12 6 0 1.520222 0.000169 0.277996 13 6 0 0.726778 1.153485 -0.282609 14 1 0 1.924834 0.147970 1.264768 15 1 0 1.204357 2.091944 -0.019842 16 1 0 0.686580 1.094589 -1.364453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085281 0.000000 3 H 1.084192 1.752366 0.000000 4 C 1.507968 2.136352 2.142510 0.000000 5 C 2.500923 3.296975 2.670591 1.315948 0.000000 6 H 2.200175 2.438923 3.056495 1.076696 2.072779 7 H 3.483246 4.184245 3.734259 2.092272 1.073642 8 H 2.755784 3.668802 2.510335 2.091020 1.073722 9 C 3.397130 4.363145 3.684603 3.410702 3.441413 10 H 4.298496 5.314695 4.403223 4.251377 4.005860 11 H 3.579937 4.445951 4.120384 3.277412 3.401897 12 C 2.526260 3.445376 2.692730 3.090862 3.410702 13 C 1.560448 2.169367 2.171733 2.526260 3.397130 14 H 3.001747 3.889405 2.780118 3.777663 3.953054 15 H 2.169367 2.410725 2.547760 3.445376 4.363145 16 H 2.171733 2.547760 3.055311 2.692730 3.684603 6 7 8 9 10 6 H 0.000000 7 H 2.417410 0.000000 8 H 3.040974 1.824361 0.000000 9 C 3.953054 4.005860 3.401897 0.000000 10 H 4.862453 4.466045 3.761299 1.073642 0.000000 11 H 3.540556 3.761299 3.669790 1.073722 1.824361 12 C 3.777663 4.251377 3.277412 1.315948 2.092272 13 C 3.001747 4.298496 3.579937 2.500923 3.483246 14 H 4.606453 4.862453 3.540557 2.072779 2.417410 15 H 3.889405 5.314695 4.445951 3.296975 4.184245 16 H 2.780118 4.403223 4.120384 2.670591 3.734259 11 12 13 14 15 11 H 0.000000 12 C 2.091020 0.000000 13 C 2.755784 1.507968 0.000000 14 H 3.040974 1.076696 2.200175 0.000000 15 H 3.668802 2.136352 1.085281 2.438923 0.000000 16 H 2.510335 2.142510 1.084192 3.056495 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): 4.9058709 2.8367708 2.0348811 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9893079183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689506323 A.U. after 9 cycles Convg = 0.7976D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-15 1.52D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000165978 -0.000470998 0.000444329 2 1 0.000040530 -0.000057155 0.000118289 3 1 0.000057262 -0.000099271 -0.000016254 4 6 -0.000492719 -0.000043696 0.000175960 5 6 -0.002125889 0.000512737 0.000057259 6 1 0.000043658 0.000017109 0.000027167 7 1 -0.000209387 0.000113309 -0.000007273 8 1 -0.000278271 0.000026837 -0.000017118 9 6 0.002125476 0.000514449 -0.000057258 10 1 0.000209296 0.000113477 0.000007273 11 1 0.000278250 0.000027062 0.000017118 12 6 0.000492754 -0.000043299 -0.000175959 13 6 -0.000165599 -0.000471130 -0.000444330 14 1 -0.000043672 0.000017073 -0.000027167 15 1 -0.000040484 -0.000057188 -0.000118289 16 1 -0.000057182 -0.000099317 0.000016254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125889 RMS 0.000486418 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 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.48460 # 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 -0.725518 1.146736 0.287568 2 1 0 -1.203245 2.088000 0.035019 3 1 0 -0.678741 1.079581 1.368681 4 6 0 -1.525797 0.000106 -0.276870 5 6 0 -1.715296 -1.150754 0.332383 6 1 0 -1.919732 0.150825 -1.267583 7 1 0 -2.262657 -1.952154 -0.126749 8 1 0 -1.325007 -1.341680 1.314383 9 6 0 1.716222 -1.149371 -0.332385 10 1 0 2.264228 -1.950332 0.126745 11 1 0 1.326086 -1.340610 -1.314386 12 6 0 1.525797 0.001334 0.276870 13 6 0 0.724594 1.147321 -0.287566 14 1 0 1.919610 0.152368 1.267583 15 1 0 1.201563 2.088968 -0.035015 16 1 0 0.677872 1.080130 -1.368679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085348 0.000000 3 H 1.084207 1.752332 0.000000 4 C 1.507912 2.135560 2.142571 0.000000 5 C 2.502025 3.292437 2.668849 1.315894 0.000000 6 H 2.199200 2.441878 3.058191 1.076760 2.072629 7 H 3.483902 4.179876 3.733165 2.092085 1.073615 8 H 2.757889 3.662554 2.506614 2.091123 1.073827 9 C 3.408599 4.374796 3.687506 3.440213 3.495315 10 H 4.307700 5.323524 4.402709 4.281519 4.064262 11 H 3.600310 4.469203 4.132253 3.317710 3.463798 12 C 2.525961 3.443884 2.686011 3.101428 3.440213 13 C 1.560001 2.169217 2.171887 2.525961 3.408599 14 H 2.990969 3.875320 2.760683 3.778802 3.973067 15 H 2.169217 2.405828 2.554363 3.443884 4.374796 16 H 2.171887 2.554363 3.055084 2.686011 3.687506 6 7 8 9 10 6 H 0.000000 7 H 2.416945 0.000000 8 H 3.041023 1.824480 0.000000 9 C 3.973067 4.064262 3.463798 0.000000 10 H 4.885134 4.533978 3.829301 1.073615 0.000000 11 H 3.572381 3.829301 3.733460 1.073827 1.824480 12 C 3.778802 4.281519 3.317710 1.315894 2.092085 13 C 2.990969 4.307700 3.600310 2.502025 3.483902 14 H 4.600827 4.885134 3.572381 2.072629 2.416945 15 H 3.875320 5.323524 4.469203 3.292438 4.179876 16 H 2.760683 4.402709 4.132253 2.668849 3.733165 11 12 13 14 15 11 H 0.000000 12 C 2.091123 0.000000 13 C 2.757889 1.507912 0.000000 14 H 3.041023 1.076760 2.199200 0.000000 15 H 3.662554 2.135560 1.085348 2.441878 0.000000 16 H 2.506614 2.142571 1.084207 3.058191 1.752332 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): 4.9390877 2.7877212 2.0168278 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6395172422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689824516 A.U. after 9 cycles Convg = 0.9693D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-15 1.54D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000119923 -0.000395181 0.000323828 2 1 0.000033229 -0.000049664 0.000087046 3 1 0.000040146 -0.000076946 -0.000016719 4 6 -0.000400208 -0.000109802 0.000148843 5 6 -0.001773129 0.000496156 0.000090472 6 1 0.000045046 -0.000002366 0.000030227 7 1 -0.000171870 0.000097068 -0.000000147 8 1 -0.000241519 0.000039788 -0.000020712 9 6 0.001772729 0.000497584 -0.000090471 10 1 0.000171792 0.000097207 0.000000148 11 1 0.000241487 0.000039983 0.000020713 12 6 0.000400296 -0.000109480 -0.000148843 13 6 -0.000119605 -0.000395276 -0.000323829 14 1 -0.000045044 -0.000002403 -0.000030227 15 1 -0.000033188 -0.000049690 -0.000087046 16 1 -0.000040084 -0.000076978 0.000016719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773129 RMS 0.000407704 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 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.79888 # 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 -0.723638 1.140620 0.291705 2 1 0 -1.200576 2.084672 0.047935 3 1 0 -0.671508 1.066289 1.372119 4 6 0 -1.530963 0.000635 -0.276006 5 6 0 -1.742508 -1.145250 0.335260 6 1 0 -1.913061 0.153056 -1.271154 7 1 0 -2.296113 -1.940598 -0.126834 8 1 0 -1.365156 -1.338017 1.322057 9 6 0 1.743429 -1.143846 -0.335262 10 1 0 2.297675 -1.938749 0.126830 11 1 0 1.366233 -1.336915 -1.322060 12 6 0 1.530962 0.001867 0.276006 13 6 0 0.722720 1.141203 -0.291703 14 1 0 1.912937 0.154594 1.271155 15 1 0 1.198897 2.085638 -0.047931 16 1 0 0.670649 1.066832 -1.372117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085416 0.000000 3 H 1.084222 1.752278 0.000000 4 C 1.507858 2.134784 2.142568 0.000000 5 C 2.503037 3.287650 2.667025 1.315846 0.000000 6 H 2.198303 2.445153 3.059794 1.076825 2.072499 7 H 3.484503 4.175350 3.731966 2.091912 1.073587 8 H 2.759857 3.655855 2.502867 2.091241 1.073928 9 C 3.420277 4.386039 3.692123 3.469149 3.549840 10 H 4.317179 5.332158 4.404208 4.310680 4.122640 11 H 3.620770 4.491398 4.145645 3.358127 3.528132 12 C 2.525911 3.442585 2.680547 3.111287 3.469149 13 C 1.559588 2.168999 2.172046 2.525911 3.420277 14 H 2.980453 3.862050 2.742396 3.778605 3.990961 15 H 2.168999 2.401388 2.560084 3.442585 4.386039 16 H 2.172046 2.560084 3.054868 2.680547 3.692123 6 7 8 9 10 6 H 0.000000 7 H 2.416524 0.000000 8 H 3.041093 1.824574 0.000000 9 C 3.990961 4.122640 3.528132 0.000000 10 H 4.905130 4.600787 3.899459 1.073587 0.000000 11 H 3.602273 3.899458 3.801557 1.073928 1.824574 12 C 3.778605 4.310680 3.358127 1.315846 2.091912 13 C 2.980452 4.317179 3.620770 2.503037 3.484503 14 H 4.593647 4.905130 3.602273 2.072499 2.416524 15 H 3.862050 5.332158 4.491398 3.287650 4.175350 16 H 2.742396 4.404208 4.145645 2.667025 3.731966 11 12 13 14 15 11 H 0.000000 12 C 2.091241 0.000000 13 C 2.759857 1.507858 0.000000 14 H 3.041093 1.076825 2.198303 0.000000 15 H 3.655855 2.134784 1.085416 2.445153 0.000000 16 H 2.502867 2.142568 1.084222 3.059794 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): 4.9738191 2.7395755 1.9990229 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2962839287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690088935 A.U. after 10 cycles Convg = 0.1964D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-15 1.54D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000079831 -0.000324964 0.000218024 2 1 0.000024873 -0.000040374 0.000059009 3 1 0.000025747 -0.000056736 -0.000014097 4 6 -0.000316623 -0.000175092 0.000124432 5 6 -0.001458387 0.000484378 0.000119908 6 1 0.000047741 -0.000021594 0.000036242 7 1 -0.000139768 0.000080521 0.000005281 8 1 -0.000209996 0.000053077 -0.000027595 9 6 0.001457996 0.000485552 -0.000119907 10 1 0.000139703 0.000080633 -0.000005281 11 1 0.000209954 0.000053246 0.000027595 12 6 0.000316764 -0.000174837 -0.000124432 13 6 -0.000079569 -0.000325028 -0.000218025 14 1 -0.000047723 -0.000021632 -0.000036242 15 1 -0.000024841 -0.000040393 -0.000059009 16 1 -0.000025701 -0.000056757 0.000014096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458387 RMS 0.000339693 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 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 9.11310 # 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 -0.722152 1.134668 0.294829 2 1 0 -1.198206 2.081008 0.057983 3 1 0 -0.666113 1.054609 1.374656 4 6 0 -1.535493 0.000344 -0.275492 5 6 0 -1.769730 -1.139160 0.339332 6 1 0 -1.904378 0.152468 -1.275731 7 1 0 -2.328744 -1.929315 -0.125086 8 1 0 -1.406717 -1.331713 1.331646 9 6 0 1.770646 -1.137734 -0.339334 10 1 0 2.330296 -1.927440 0.125082 11 1 0 1.407788 -1.330577 -1.331649 12 6 0 1.535492 0.001580 0.275492 13 6 0 0.721238 1.135250 -0.294827 14 1 0 1.904255 0.153999 1.275732 15 1 0 1.196530 2.081972 -0.057979 16 1 0 0.665263 1.055148 -1.374654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085487 0.000000 3 H 1.084241 1.752212 0.000000 4 C 1.507806 2.134041 2.142495 0.000000 5 C 2.503936 3.282572 2.665050 1.315806 0.000000 6 H 2.197507 2.448825 3.061326 1.076893 2.072405 7 H 3.485033 4.170650 3.730599 2.091759 1.073557 8 H 2.761640 3.648611 2.498975 2.091376 1.074031 9 C 3.432203 4.396845 3.698909 3.497121 3.604837 10 H 4.326980 5.340644 4.408233 4.338333 4.180610 11 H 3.641361 4.512338 4.161042 3.398489 3.595196 12 C 2.526108 3.441575 2.676583 3.120022 3.497121 13 C 1.559189 2.168686 2.172192 2.526108 3.432203 14 H 2.970168 3.849875 2.725376 3.776476 4.005904 15 H 2.168686 2.397542 2.564636 3.441575 4.396845 16 H 2.172192 2.564636 3.054713 2.676583 3.698909 6 7 8 9 10 6 H 0.000000 7 H 2.416173 0.000000 8 H 3.041197 1.824645 0.000000 9 C 4.005904 4.180610 3.595196 0.000000 10 H 4.921460 4.665752 3.971896 1.073557 0.000000 11 H 3.629463 3.971896 3.874865 1.074031 1.824645 12 C 3.776476 4.338333 3.398489 1.315806 2.091759 13 C 2.970168 4.326980 3.641361 2.503936 3.485033 14 H 4.584284 4.921460 3.629463 2.072405 2.416173 15 H 3.849875 5.340644 4.512338 3.282572 4.170650 16 H 2.725376 4.408233 4.161042 2.665050 3.730599 11 12 13 14 15 11 H 0.000000 12 C 2.091376 0.000000 13 C 2.761640 1.507806 0.000000 14 H 3.041197 1.076893 2.197507 0.000000 15 H 3.648611 2.134041 1.085487 2.448825 0.000000 16 H 2.498975 2.142495 1.084241 3.061326 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): 5.0098025 2.6926643 1.9816339 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9622702608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690307483 A.U. after 10 cycles Convg = 0.2028D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.53D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000047092 -0.000261256 0.000129815 2 1 0.000016267 -0.000030154 0.000035060 3 1 0.000014341 -0.000039106 -0.000009586 4 6 -0.000244073 -0.000239168 0.000104561 5 6 -0.001181783 0.000478831 0.000142905 6 1 0.000052306 -0.000040804 0.000048187 7 1 -0.000113123 0.000063855 0.000008821 8 1 -0.000184533 0.000067160 -0.000040977 9 6 0.001181397 0.000479782 -0.000142905 10 1 0.000113071 0.000063946 -0.000008821 11 1 0.000184479 0.000067308 0.000040978 12 6 0.000244265 -0.000238971 -0.000104562 13 6 -0.000046882 -0.000261294 -0.000129815 14 1 -0.000052273 -0.000040846 -0.000048187 15 1 -0.000016243 -0.000030167 -0.000035060 16 1 -0.000014310 -0.000039117 0.000009585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181783 RMS 0.000283541 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 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 9.42724 # 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 -0.721135 1.129032 0.296766 2 1 0 -1.196325 2.077046 0.064573 3 1 0 -0.662863 1.045033 1.376203 4 6 0 -1.539114 -0.000957 -0.275395 5 6 0 -1.796726 -1.132455 0.344777 6 1 0 -1.893096 0.148404 -1.281499 7 1 0 -2.360046 -1.918562 -0.121235 8 1 0 -1.449742 -1.322262 1.343452 9 6 0 1.797637 -1.131008 -0.344779 10 1 0 2.361590 -1.916662 0.121231 11 1 0 1.450806 -1.321092 -1.343455 12 6 0 1.539114 0.000282 0.275395 13 6 0 0.720225 1.129613 -0.296764 14 1 0 1.892976 0.149926 1.281499 15 1 0 1.194653 2.078009 -0.064569 16 1 0 0.662022 1.045569 -1.376201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.084267 1.752143 0.000000 4 C 1.507758 2.133350 2.142355 0.000000 5 C 2.504701 3.277178 2.662882 1.315775 0.000000 6 H 2.196826 2.452970 3.062808 1.076967 2.072356 7 H 3.485482 4.165773 3.729027 2.091627 1.073527 8 H 2.763198 3.640749 2.494862 2.091530 1.074140 9 C 3.444353 4.407152 3.708233 3.523597 3.659909 10 H 4.337079 5.348988 4.415191 4.363797 4.237516 11 H 3.662070 4.531798 4.178838 3.438478 3.664993 12 C 2.526511 3.440934 2.674320 3.127117 3.523597 13 C 1.558781 2.168262 2.172304 2.526511 3.444353 14 H 2.960055 3.839074 2.709705 3.771727 4.016945 15 H 2.168262 2.394463 2.567728 3.440934 4.407152 16 H 2.172304 2.567728 3.054676 2.674320 3.708233 6 7 8 9 10 6 H 0.000000 7 H 2.415907 0.000000 8 H 3.041346 1.824701 0.000000 9 C 4.016945 4.237516 3.664993 0.000000 10 H 4.933001 4.727857 4.046404 1.073527 0.000000 11 H 3.653073 4.046404 3.953815 1.074140 1.824701 12 C 3.771727 4.363797 3.438478 1.315775 2.091627 13 C 2.960055 4.337079 3.662070 2.504701 3.485482 14 H 4.572013 4.933001 3.653073 2.072356 2.415907 15 H 3.839074 5.348988 4.531798 3.277178 4.165773 16 H 2.709705 4.415191 4.178838 2.662882 3.729027 11 12 13 14 15 11 H 0.000000 12 C 2.091530 0.000000 13 C 2.763198 1.507758 0.000000 14 H 3.041346 1.076967 2.196826 0.000000 15 H 3.640749 2.133350 1.085565 2.452970 0.000000 16 H 2.494862 2.142355 1.084267 3.062808 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): 5.0465940 2.6475239 1.9649119 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6420536490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690488500 A.U. after 10 cycles Convg = 0.1987D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-15 1.51D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000022136 -0.000204939 0.000060307 2 1 0.000008575 -0.000020457 0.000015829 3 1 0.000005758 -0.000024434 -0.000005120 4 6 -0.000186032 -0.000300337 0.000089990 5 6 -0.000944438 0.000479594 0.000158261 6 1 0.000058863 -0.000059871 0.000069159 7 1 -0.000091786 0.000047761 0.000011045 8 1 -0.000165608 0.000082162 -0.000064070 9 6 0.000944052 0.000480354 -0.000158260 10 1 0.000091747 0.000047835 -0.000011044 11 1 0.000165542 0.000082295 0.000064070 12 6 0.000186274 -0.000300187 -0.000089991 13 6 -0.000021971 -0.000204957 -0.000060307 14 1 -0.000058815 -0.000059918 -0.000069159 15 1 -0.000008559 -0.000020464 -0.000015829 16 1 -0.000005739 -0.000024439 0.000005119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944438 RMS 0.000240520 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 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 9.74130 # 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 -0.720631 1.123867 0.297413 2 1 0 -1.195098 2.072850 0.067296 3 1 0 -0.661938 1.037982 1.376716 4 6 0 -1.541586 -0.003405 -0.275728 5 6 0 -1.823163 -1.125159 0.351640 6 1 0 -1.878812 0.140391 -1.288464 7 1 0 -2.389463 -1.908603 -0.115178 8 1 0 -1.494032 -1.309350 1.357508 9 6 0 1.824068 -1.123690 -0.351642 10 1 0 2.390999 -1.906679 0.115174 11 1 0 1.495086 -1.308144 -1.357510 12 6 0 1.541588 -0.002164 0.275728 13 6 0 0.719726 1.124447 -0.297411 14 1 0 1.878699 0.141901 1.288464 15 1 0 1.193428 2.073812 -0.067292 16 1 0 0.661102 1.038518 -1.376714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085653 0.000000 3 H 1.084304 1.752082 0.000000 4 C 1.507713 2.132734 2.142158 0.000000 5 C 2.505321 3.271479 2.660527 1.315753 0.000000 6 H 2.196273 2.457631 3.064251 1.077048 2.072354 7 H 3.485843 4.160742 3.727258 2.091519 1.073499 8 H 2.764506 3.632256 2.490526 2.091701 1.074255 9 C 3.456628 4.416870 3.720252 3.548018 3.714419 10 H 4.347373 5.357148 4.425262 4.386397 4.292534 11 H 3.682777 4.549536 4.199173 3.477639 3.737038 12 C 2.527064 3.440724 2.673875 3.132103 3.548018 13 C 1.558346 2.167724 2.172365 2.527064 3.456628 14 H 2.950077 3.829888 2.695475 3.763796 4.023290 15 H 2.167724 2.392315 2.569141 3.440724 4.416870 16 H 2.172365 2.569141 3.054802 2.673875 3.720252 6 7 8 9 10 6 H 0.000000 7 H 2.415728 0.000000 8 H 3.041541 1.824748 0.000000 9 C 4.023290 4.292534 3.737038 0.000000 10 H 4.938824 4.786009 4.122337 1.073499 0.000000 11 H 3.672358 4.122337 4.038088 1.074255 1.824748 12 C 3.763796 4.386397 3.477639 1.315753 2.091519 13 C 2.950077 4.347373 3.682777 2.505321 3.485843 14 H 4.556254 4.938824 3.672358 2.072354 2.415728 15 H 3.829888 5.357148 4.549536 3.271479 4.160742 16 H 2.695475 4.425262 4.199173 2.660527 3.727258 11 12 13 14 15 11 H 0.000000 12 C 2.091701 0.000000 13 C 2.764506 1.507713 0.000000 14 H 3.041541 1.077048 2.196273 0.000000 15 H 3.632256 2.132734 1.085653 2.457631 0.000000 16 H 2.490526 2.142158 1.084304 3.064251 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): 5.0836361 2.6047877 1.9491333 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3411189832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690640334 A.U. after 10 cycles Convg = 0.2178D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-15 1.46D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.000004351 -0.000156590 0.000009195 2 1 0.000003176 -0.000013264 0.000001708 3 1 -0.000000543 -0.000012994 -0.000003077 4 6 -0.000144797 -0.000354659 0.000080264 5 6 -0.000747564 0.000484177 0.000166325 6 1 0.000066934 -0.000077882 0.000100351 7 1 -0.000075027 0.000033473 0.000013070 8 1 -0.000152873 0.000097317 -0.000097895 9 6 0.000747174 0.000484779 -0.000166324 10 1 0.000075000 0.000033533 -0.000013070 11 1 0.000152794 0.000097440 0.000097895 12 6 0.000145083 -0.000354542 -0.000080265 13 6 -0.000004225 -0.000156593 -0.000009195 14 1 -0.000066871 -0.000077936 -0.000100351 15 1 -0.000003166 -0.000013266 -0.000001708 16 1 0.000000553 -0.000012993 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747564 RMS 0.000211057 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 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.05532 # 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 -0.720631 1.119276 0.296792 2 1 0 -1.194596 2.068489 0.066117 3 1 0 -0.663283 1.033635 1.376237 4 6 0 -1.542795 -0.007023 -0.276430 5 6 0 -1.848714 -1.117348 0.359773 6 1 0 -1.861496 0.128347 -1.296389 7 1 0 -2.416587 -1.899609 -0.107060 8 1 0 -1.539152 -1.293001 1.373477 9 6 0 1.849613 -1.115859 -0.359776 10 1 0 2.418116 -1.897663 0.107056 11 1 0 1.540193 -1.291758 -1.373479 12 6 0 1.542800 -0.005781 0.276430 13 6 0 0.719729 1.119857 -0.296790 14 1 0 1.861392 0.129843 1.296389 15 1 0 1.192930 2.069450 -0.066112 16 1 0 0.662450 1.034171 -1.376235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085753 0.000000 3 H 1.084354 1.752036 0.000000 4 C 1.507676 2.132212 2.141919 0.000000 5 C 2.505799 3.265526 2.658039 1.315737 0.000000 6 H 2.195847 2.462789 3.065647 1.077132 2.072388 7 H 3.486120 4.155605 3.725341 2.091431 1.073474 8 H 2.765557 3.623192 2.486039 2.091876 1.074373 9 C 3.468870 4.425908 3.734796 3.569999 3.767674 10 H 4.357712 5.365046 4.438282 4.405723 4.344950 11 H 3.703271 4.565388 4.221812 3.515519 3.810416 12 C 2.527704 3.440954 2.675213 3.134733 3.569999 13 C 1.557876 2.167082 2.172366 2.527704 3.468870 14 H 2.940241 3.822432 2.682760 3.752464 4.024627 15 H 2.167082 2.391184 2.568815 3.440954 4.425908 16 H 2.172366 2.568815 3.055105 2.675213 3.734796 6 7 8 9 10 6 H 0.000000 7 H 2.415623 0.000000 8 H 3.041762 1.824789 0.000000 9 C 4.024627 4.344950 3.810416 0.000000 10 H 4.938568 4.839442 4.198739 1.073474 0.000000 11 H 3.687022 4.198739 4.126516 1.074373 1.824789 12 C 3.752464 4.405723 3.515519 1.315737 2.091431 13 C 2.940241 4.357712 3.703271 2.505799 3.486120 14 H 4.536784 4.938568 3.687022 2.072388 2.415623 15 H 3.822432 5.365046 4.565388 3.265526 4.155605 16 H 2.682760 4.438282 4.221812 2.658039 3.725341 11 12 13 14 15 11 H 0.000000 12 C 2.091876 0.000000 13 C 2.765557 1.507676 0.000000 14 H 3.041762 1.077132 2.195847 0.000000 15 H 3.623192 2.132212 1.085753 2.462789 0.000000 16 H 2.486039 2.141919 1.084354 3.065647 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): 5.1204592 2.5649572 1.9344973 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0639753409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690770592 A.U. after 10 cycles Convg = 0.2473D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.40D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -0.000007669 -0.000116459 -0.000025269 2 1 0.000000962 -0.000010144 -0.000007384 3 1 -0.000005223 -0.000004792 -0.000005078 4 6 -0.000119515 -0.000397163 0.000074213 5 6 -0.000590993 0.000488199 0.000168446 6 1 0.000075154 -0.000093123 0.000139040 7 1 -0.000061728 0.000022320 0.000015888 8 1 -0.000144699 0.000110817 -0.000139304 9 6 0.000590600 0.000488675 -0.000168445 10 1 0.000061710 0.000022369 -0.000015888 11 1 0.000144610 0.000110934 0.000139304 12 6 0.000119834 -0.000397066 -0.000074214 13 6 0.000007763 -0.000116453 0.000025269 14 1 -0.000075079 -0.000093183 -0.000139040 15 1 -0.000000954 -0.000010144 0.000007385 16 1 0.000005227 -0.000004788 0.000005078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590993 RMS 0.000193525 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 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 10.36937 # 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 -0.721064 1.115269 0.295068 2 1 0 -1.194772 2.064014 0.061446 3 1 0 -0.666589 1.031830 1.374894 4 6 0 -1.542798 -0.011705 -0.277368 5 6 0 -1.873197 -1.109127 0.368874 6 1 0 -1.841500 0.112628 -1.304840 7 1 0 -2.441338 -1.891591 -0.097246 8 1 0 -1.584617 -1.273581 1.390731 9 6 0 1.874089 -1.107618 -0.368876 10 1 0 2.442861 -1.889625 0.097242 11 1 0 1.585642 -1.272302 -1.390734 12 6 0 1.542807 -0.010464 0.277368 13 6 0 0.720166 1.115850 -0.295065 14 1 0 1.841408 0.114108 1.304841 15 1 0 1.193110 2.064975 -0.061442 16 1 0 0.665758 1.032369 -1.374892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085861 0.000000 3 H 1.084414 1.752007 0.000000 4 C 1.507648 2.131790 2.141653 0.000000 5 C 2.506151 3.259386 2.655499 1.315723 0.000000 6 H 2.195534 2.468380 3.066973 1.077210 2.072440 7 H 3.486324 4.150412 3.723348 2.091360 1.073453 8 H 2.766371 3.613657 2.481521 2.092041 1.074484 9 C 3.480929 4.434223 3.751402 3.589501 3.819218 10 H 4.367945 5.372607 4.453759 4.421809 4.394464 11 H 3.723347 4.579359 4.246206 3.551876 3.884122 12 C 2.528379 3.441572 2.678128 3.135075 3.589501 13 C 1.557370 2.166357 2.172306 2.528379 3.480929 14 H 2.930568 3.816616 2.671548 3.737923 4.021272 15 H 2.166357 2.391042 2.566891 3.441572 4.434223 16 H 2.172306 2.566891 3.055564 2.678128 3.751402 6 7 8 9 10 6 H 0.000000 7 H 2.415571 0.000000 8 H 3.041985 1.824824 0.000000 9 C 4.021272 4.394464 3.884122 0.000000 10 H 4.932605 4.888070 4.274716 1.073453 0.000000 11 H 3.697392 4.274716 4.217474 1.074484 1.824824 12 C 3.737923 4.421809 3.551876 1.315723 2.091360 13 C 2.930568 4.367945 3.723347 2.506151 3.486324 14 H 4.513784 4.932605 3.697392 2.072440 2.415571 15 H 3.816616 5.372607 4.579359 3.259386 4.150412 16 H 2.671548 4.453759 4.246206 2.655499 3.723348 11 12 13 14 15 11 H 0.000000 12 C 2.092041 0.000000 13 C 2.766371 1.507648 0.000000 14 H 3.041985 1.077210 2.195534 0.000000 15 H 3.613657 2.131790 1.085861 2.468380 0.000000 16 H 2.481521 2.141653 1.084414 3.066973 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): 5.1569130 2.5281731 1.9210347 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8122988605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690885401 A.U. after 10 cycles Convg = 0.2638D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 1.31D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -0.000015524 -0.000084588 -0.000046206 2 1 0.000001640 -0.000011056 -0.000012230 3 1 -0.000008739 0.000000547 -0.000010711 4 6 -0.000106528 -0.000425014 0.000070874 5 6 -0.000471612 0.000488195 0.000165988 6 1 0.000081645 -0.000103966 0.000179278 7 1 -0.000050980 0.000014888 0.000019624 8 1 -0.000138612 0.000120708 -0.000181903 9 6 0.000471219 0.000488575 -0.000165987 10 1 0.000050968 0.000014929 -0.000019624 11 1 0.000138514 0.000120819 0.000181903 12 6 0.000106870 -0.000424928 -0.000070875 13 6 0.000015592 -0.000084576 0.000046206 14 1 -0.000081561 -0.000104031 -0.000179278 15 1 -0.000001631 -0.000011057 0.000012231 16 1 0.000008739 0.000000554 0.000010711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488575 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 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 10.68350 # 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 -0.721825 1.111764 0.292489 2 1 0 -1.195493 2.059442 0.053983 3 1 0 -0.671403 1.032147 1.372866 4 6 0 -1.541786 -0.017269 -0.278383 5 6 0 -1.896634 -1.100583 0.378585 6 1 0 -1.819383 0.093863 -1.313328 7 1 0 -2.463972 -1.884402 -0.086193 8 1 0 -1.630076 -1.251636 1.408564 9 6 0 1.897520 -1.099054 -0.378588 10 1 0 2.465489 -1.882418 0.086189 11 1 0 1.631084 -1.250321 -1.408567 12 6 0 1.541799 -0.016029 0.278383 13 6 0 0.720930 1.112345 -0.292487 14 1 0 1.819307 0.095325 1.313328 15 1 0 1.193835 2.060404 -0.053979 16 1 0 0.670571 1.032690 -1.372864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085975 0.000000 3 H 1.084479 1.751987 0.000000 4 C 1.507629 2.131459 2.141370 0.000000 5 C 2.506405 3.253110 2.652983 1.315710 0.000000 6 H 2.195313 2.474324 3.068203 1.077274 2.072496 7 H 3.486472 4.145190 3.721346 2.091303 1.073436 8 H 2.766984 3.603747 2.477094 2.092188 1.074582 9 C 3.492711 4.441841 3.769479 3.606816 3.868969 10 H 4.377974 5.379785 4.471053 4.435081 4.441270 11 H 3.742888 4.591636 4.271705 3.586758 3.957414 12 C 2.529053 3.442486 2.682317 3.133447 3.606816 13 C 1.556837 2.165575 2.172193 2.529053 3.492711 14 H 2.921063 3.812181 2.661731 3.720640 4.013995 15 H 2.165575 2.391766 2.563652 3.442486 4.441841 16 H 2.172193 2.563652 3.056129 2.682317 3.769479 6 7 8 9 10 6 H 0.000000 7 H 2.415552 0.000000 8 H 3.042187 1.824849 0.000000 9 C 4.013995 4.441270 3.957414 0.000000 10 H 4.921835 4.932475 4.349737 1.073436 0.000000 11 H 3.704270 4.349737 4.309454 1.074582 1.824849 12 C 3.720640 4.435081 3.586758 1.315710 2.091303 13 C 2.921063 4.377974 3.742888 2.506405 3.486472 14 H 4.487692 4.921835 3.704270 2.072496 2.415552 15 H 3.812181 5.379785 4.591636 3.253110 4.145190 16 H 2.661731 4.471053 4.271705 2.652983 3.721346 11 12 13 14 15 11 H 0.000000 12 C 2.092188 0.000000 13 C 2.766984 1.507629 0.000000 14 H 3.042187 1.077274 2.195313 0.000000 15 H 3.603747 2.131459 1.085975 2.474324 0.000000 16 H 2.477094 2.141370 1.084479 3.068203 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): 5.1932285 2.4941870 1.9086068 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5845599396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690989122 A.U. after 10 cycles Convg = 0.2622D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-10 3.95D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-15 1.32D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -0.000020467 -0.000060586 -0.000057394 2 1 0.000003986 -0.000014460 -0.000014087 3 1 -0.000011272 0.000003684 -0.000017974 4 6 -0.000101568 -0.000439418 0.000069832 5 6 -0.000383098 0.000483652 0.000159888 6 1 0.000085032 -0.000109899 0.000215539 7 1 -0.000042361 0.000010687 0.000023622 8 1 -0.000132484 0.000126096 -0.000219957 9 6 0.000382708 0.000483961 -0.000159888 10 1 0.000042352 0.000010721 -0.000023622 11 1 0.000132383 0.000126203 0.000219957 12 6 0.000101921 -0.000439336 -0.000069833 13 6 0.000020516 -0.000060569 0.000057394 14 1 -0.000084944 -0.000109967 -0.000215539 15 1 -0.000003974 -0.000014463 0.000014088 16 1 0.000011269 0.000003693 0.000017974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483961 RMS 0.000179451 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 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 10.99772 # 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 -0.722808 1.108635 0.289310 2 1 0 -1.196601 2.054765 0.044473 3 1 0 -0.677266 1.034082 1.370330 4 6 0 -1.539993 -0.023522 -0.279329 5 6 0 -1.919190 -1.091768 0.388598 6 1 0 -1.795717 0.072714 -1.321428 7 1 0 -2.484924 -1.877823 -0.074321 8 1 0 -1.675367 -1.227698 1.426373 9 6 0 1.920069 -1.090222 -0.388600 10 1 0 2.486436 -1.875822 0.074317 11 1 0 1.676355 -1.226346 -1.426375 12 6 0 1.540012 -0.022283 0.279329 13 6 0 0.721915 1.109217 -0.289308 14 1 0 1.795658 0.074157 1.321429 15 1 0 1.194946 2.055728 -0.044468 16 1 0 0.676433 1.034629 -1.370328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086088 0.000000 3 H 1.084544 1.751971 0.000000 4 C 1.507621 2.131207 2.141075 0.000000 5 C 2.506584 3.246725 2.650549 1.315700 0.000000 6 H 2.195164 2.480555 3.069320 1.077324 2.072548 7 H 3.486576 4.139944 3.719387 2.091257 1.073421 8 H 2.767441 3.593526 2.472852 2.092316 1.074664 9 C 3.504187 4.448834 3.788489 3.622405 3.917136 10 H 4.387761 5.386573 4.489566 4.446146 4.485873 11 H 3.761874 4.602495 4.297747 3.620414 4.029911 12 C 2.529709 3.443593 2.687473 3.130261 3.622405 13 C 1.556285 2.164757 2.172039 2.529709 3.504187 14 H 2.911715 3.808811 2.653149 3.701153 4.003705 15 H 2.164757 2.393201 2.559413 3.443593 4.448834 16 H 2.172039 2.559413 3.056749 2.687473 3.788489 6 7 8 9 10 6 H 0.000000 7 H 2.415550 0.000000 8 H 3.042362 1.824864 0.000000 9 C 4.003705 4.485873 4.029911 0.000000 10 H 4.907314 4.973582 4.423655 1.073421 0.000000 11 H 3.708619 4.423654 4.401387 1.074664 1.824864 12 C 3.701153 4.446146 3.620414 1.315700 2.091257 13 C 2.911715 4.387761 3.761874 2.506584 3.486576 14 H 4.458999 4.907314 3.708619 2.072548 2.415550 15 H 3.808811 5.386573 4.602495 3.246725 4.139944 16 H 2.653149 4.489566 4.297747 2.650549 3.719387 11 12 13 14 15 11 H 0.000000 12 C 2.092316 0.000000 13 C 2.767441 1.507621 0.000000 14 H 3.042362 1.077324 2.195164 0.000000 15 H 3.593526 2.131207 1.086088 2.480555 0.000000 16 H 2.472852 2.141075 1.084544 3.069320 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): 5.2298799 2.4625290 1.8969837 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3772302692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691084555 A.U. after 10 cycles Convg = 0.2511D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-15 1.35D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -0.000023348 -0.000043361 -0.000062239 2 1 0.000006760 -0.000018605 -0.000014159 3 1 -0.000012904 0.000005312 -0.000024920 4 6 -0.000101422 -0.000444086 0.000070861 5 6 -0.000317483 0.000476052 0.000150817 6 1 0.000085005 -0.000111538 0.000245282 7 1 -0.000035643 0.000008676 0.000027152 8 1 -0.000125237 0.000127338 -0.000250965 9 6 0.000317099 0.000476308 -0.000150817 10 1 0.000035636 0.000008705 -0.000027152 11 1 0.000125135 0.000127438 0.000250966 12 6 0.000101780 -0.000444004 -0.000070862 13 6 0.000023383 -0.000043342 0.000062239 14 1 -0.000084915 -0.000111606 -0.000245282 15 1 -0.000006745 -0.000018610 0.000014159 16 1 0.000012900 0.000005322 0.000024919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476308 RMS 0.000176445 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 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.31200 # 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 -0.723924 1.105757 0.285742 2 1 0 -1.197957 2.049959 0.033545 3 1 0 -0.683803 1.037182 1.367435 4 6 0 -1.537638 -0.030302 -0.280093 5 6 0 -1.941071 -1.082709 0.398683 6 1 0 -1.770977 0.049734 -1.328829 7 1 0 -2.504646 -1.871635 -0.061947 8 1 0 -1.720447 -1.202194 1.443717 9 6 0 1.941942 -1.081145 -0.398685 10 1 0 2.506152 -1.869618 0.061944 11 1 0 1.721414 -1.200805 -1.443719 12 6 0 1.537662 -0.029064 0.280093 13 6 0 0.723034 1.106340 -0.285740 14 1 0 1.770937 0.051157 1.328830 15 1 0 1.196306 2.050923 -0.033541 16 1 0 0.682968 1.037735 -1.367433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086199 0.000000 3 H 1.084607 1.751951 0.000000 4 C 1.507623 2.131018 2.140772 0.000000 5 C 2.506708 3.240239 2.648234 1.315696 0.000000 6 H 2.195073 2.487029 3.070316 1.077358 2.072597 7 H 3.486649 4.134665 3.717502 2.091220 1.073407 8 H 2.767779 3.583026 2.468857 2.092432 1.074732 9 C 3.515370 4.455289 3.808022 3.636731 3.964038 10 H 4.397310 5.392988 4.508838 4.455593 4.528843 11 H 3.780337 4.612213 4.323916 3.653153 4.101487 12 C 2.530340 3.444813 2.693344 3.125904 3.636731 13 C 1.555725 2.163924 2.171856 2.530340 3.515370 14 H 2.902506 3.806219 2.645654 3.679936 3.991219 15 H 2.163924 2.395203 2.554450 3.444813 4.455289 16 H 2.171856 2.554450 3.057379 2.693344 3.808022 6 7 8 9 10 6 H 0.000000 7 H 2.415558 0.000000 8 H 3.042514 1.824869 0.000000 9 C 3.991219 4.528843 4.101487 0.000000 10 H 4.889990 5.012330 4.496543 1.073407 0.000000 11 H 3.711314 4.496543 4.492627 1.074732 1.824869 12 C 3.679936 4.455593 3.653153 1.315696 2.091220 13 C 2.902506 4.397310 3.780337 2.506708 3.486649 14 H 4.428127 4.889990 3.711314 2.072597 2.415558 15 H 3.806219 5.392988 4.612213 3.240239 4.134665 16 H 2.645654 4.508838 4.323916 2.648234 3.717502 11 12 13 14 15 11 H 0.000000 12 C 2.092432 0.000000 13 C 2.767779 1.507623 0.000000 14 H 3.042514 1.077358 2.195073 0.000000 15 H 3.583026 2.131018 1.086199 2.487029 0.000000 16 H 2.468857 2.140772 1.084607 3.070316 1.751951 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): 5.2674022 2.4327019 1.8859300 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1863306829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691173351 A.U. after 10 cycles Convg = 0.2407D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.47D-15 1.42D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -0.000024751 -0.000031341 -0.000063177 2 1 0.000009257 -0.000022416 -0.000013267 3 1 -0.000013761 0.000005975 -0.000030570 4 6 -0.000104200 -0.000442649 0.000073609 5 6 -0.000267126 0.000466909 0.000139319 6 1 0.000082006 -0.000109925 0.000268583 7 1 -0.000030515 0.000007909 0.000029842 8 1 -0.000116621 0.000125350 -0.000275155 9 6 0.000266750 0.000467124 -0.000139319 10 1 0.000030509 0.000007934 -0.000029842 11 1 0.000116520 0.000125444 0.000275156 12 6 0.000104557 -0.000442565 -0.000073610 13 6 0.000024777 -0.000031321 0.000063177 14 1 -0.000081917 -0.000109990 -0.000268584 15 1 -0.000009239 -0.000022423 0.000013267 16 1 0.000013756 0.000005986 0.000030570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467124 RMS 0.000173967 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 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.62631 # 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 -0.725112 1.103028 0.281939 2 1 0 -1.199458 2.045002 0.021669 3 1 0 -0.690740 1.041100 1.364289 4 6 0 -1.534891 -0.037490 -0.280595 5 6 0 -1.962463 -1.073414 0.408684 6 1 0 -1.745519 0.025336 -1.335317 7 1 0 -2.523515 -1.865659 -0.049292 8 1 0 -1.765326 -1.175427 1.460301 9 6 0 1.963327 -1.071833 -0.408687 10 1 0 2.525016 -1.863627 0.049288 11 1 0 1.766272 -1.174003 -1.460304 12 6 0 1.534921 -0.036255 0.280595 13 6 0 0.724224 1.103612 -0.281937 14 1 0 1.745498 0.026738 1.335317 15 1 0 1.197812 2.045967 -0.021665 16 1 0 0.689901 1.041658 -1.364286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086305 0.000000 3 H 1.084665 1.751925 0.000000 4 C 1.507636 2.130880 2.140465 0.000000 5 C 2.506791 3.233647 2.646059 1.315699 0.000000 6 H 2.195032 2.493721 3.071190 1.077381 2.072645 7 H 3.486699 4.129338 3.715713 2.091191 1.073393 8 H 2.768021 3.572259 2.465146 2.092539 1.074787 9 C 3.526286 4.461286 3.827792 3.650178 4.009978 10 H 4.406643 5.399060 4.528548 4.463905 4.570676 11 H 3.798325 4.621016 4.349932 3.685248 4.172134 12 C 2.530952 3.446085 2.699750 3.120686 3.650178 13 C 1.555163 2.163087 2.171656 2.530952 3.526286 14 H 2.893427 3.804185 2.639133 3.657356 3.977180 15 H 2.163087 2.397662 2.548971 3.446085 4.461286 16 H 2.171656 2.548971 3.057988 2.699750 3.827792 6 7 8 9 10 6 H 0.000000 7 H 2.415574 0.000000 8 H 3.042648 1.824867 0.000000 9 C 3.977180 4.570676 4.172134 0.000000 10 H 4.870604 5.049494 4.568547 1.073393 0.000000 11 H 3.713046 4.568547 4.582807 1.074787 1.824867 12 C 3.657356 4.463905 3.685248 1.315699 2.091191 13 C 2.893427 4.406643 3.798325 2.506791 3.486699 14 H 4.395394 4.870604 3.713046 2.072645 2.415574 15 H 3.804185 5.399060 4.621016 3.233647 4.129338 16 H 2.639133 4.528548 4.349932 2.646059 3.715713 11 12 13 14 15 11 H 0.000000 12 C 2.092539 0.000000 13 C 2.768021 1.507636 0.000000 14 H 3.042648 1.077381 2.195032 0.000000 15 H 3.572259 2.130880 1.086305 2.493721 0.000000 16 H 2.465146 2.140465 1.084665 3.071190 1.751925 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): 5.3062771 2.4042886 1.8752493 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0083811556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691256357 A.U. after 10 cycles Convg = 0.2371D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-15 1.48D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -0.000025091 -0.000022929 -0.000061662 2 1 0.000011252 -0.000025496 -0.000011854 3 1 -0.000013998 0.000006028 -0.000034761 4 6 -0.000108940 -0.000437436 0.000077581 5 6 -0.000225789 0.000456871 0.000125771 6 1 0.000076686 -0.000105966 0.000286648 7 1 -0.000026561 0.000007762 0.000031638 8 1 -0.000106724 0.000120997 -0.000293891 9 6 0.000225421 0.000457052 -0.000125771 10 1 0.000026555 0.000007783 -0.000031638 11 1 0.000106627 0.000121082 0.000293891 12 6 0.000109292 -0.000437348 -0.000077581 13 6 0.000025110 -0.000022909 0.000061662 14 1 -0.000076601 -0.000106027 -0.000286648 15 1 -0.000011231 -0.000025505 0.000011854 16 1 0.000013993 0.000006039 0.000034761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457052 RMS 0.000171455 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 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.94063 # 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 -0.726330 1.100370 0.278009 2 1 0 -1.201033 2.039873 0.009177 3 1 0 -0.697885 1.045581 1.360968 4 6 0 -1.531882 -0.045003 -0.280782 5 6 0 -1.983510 -1.063887 0.418502 6 1 0 -1.719602 -0.000189 -1.340748 7 1 0 -2.541816 -1.859761 -0.036496 8 1 0 -1.810023 -1.147610 1.475933 9 6 0 1.984366 -1.062289 -0.418504 10 1 0 2.543312 -1.857714 0.036493 11 1 0 1.810946 -1.146150 -1.475935 12 6 0 1.531918 -0.043770 0.280782 13 6 0 0.725444 1.100955 -0.278006 14 1 0 1.719602 0.001192 1.340748 15 1 0 1.199390 2.040840 -0.009173 16 1 0 0.697043 1.046145 -1.360966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086407 0.000000 3 H 1.084718 1.751889 0.000000 4 C 1.507661 2.130786 2.140156 0.000000 5 C 2.506840 3.226940 2.644036 1.315709 0.000000 6 H 2.195039 2.500614 3.071940 1.077393 2.072694 7 H 3.486729 4.123946 3.714027 2.091169 1.073380 8 H 2.768182 3.561221 2.461738 2.092642 1.074834 9 C 3.536962 4.466888 3.847611 3.663037 4.055197 10 H 4.415785 5.404818 4.548485 4.471442 4.611747 11 H 3.815880 4.629074 4.375607 3.716909 4.241881 12 C 2.531551 3.447370 2.706568 3.114839 3.663037 13 C 1.554606 2.162257 2.171444 2.531551 3.536962 14 H 2.884474 3.802553 2.633514 3.633681 3.962066 15 H 2.162257 2.400494 2.543125 3.447370 4.466888 16 H 2.171444 2.543125 3.058554 2.706568 3.847611 6 7 8 9 10 6 H 0.000000 7 H 2.415598 0.000000 8 H 3.042769 1.824862 0.000000 9 C 3.962066 4.611747 4.241881 0.000000 10 H 4.849704 5.085652 4.639802 1.073380 0.000000 11 H 3.714333 4.639802 4.671717 1.074834 1.824862 12 C 3.633681 4.471442 3.716909 1.315709 2.091169 13 C 2.884474 4.415785 3.815880 2.506840 3.486729 14 H 4.361026 4.849704 3.714333 2.072694 2.415598 15 H 3.802553 5.404818 4.629074 3.226940 4.123946 16 H 2.633514 4.548485 4.375607 2.644036 3.714027 11 12 13 14 15 11 H 0.000000 12 C 2.092642 0.000000 13 C 2.768182 1.507661 0.000000 14 H 3.042769 1.077393 2.195039 0.000000 15 H 3.561221 2.130786 1.086407 2.500614 0.000000 16 H 2.461738 2.140156 1.084718 3.071940 1.751889 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): 5.3468993 2.3769761 1.8647947 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8406677441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691333832 A.U. after 10 cycles Convg = 0.2417D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-15 1.53D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -0.000024636 -0.000016809 -0.000058430 2 1 0.000012759 -0.000027802 -0.000010107 3 1 -0.000013748 0.000005673 -0.000037677 4 6 -0.000115221 -0.000429502 0.000082248 5 6 -0.000188785 0.000445800 0.000110329 6 1 0.000069586 -0.000100248 0.000300745 7 1 -0.000023365 0.000007881 0.000032620 8 1 -0.000095659 0.000114854 -0.000308580 9 6 0.000188426 0.000445953 -0.000110329 10 1 0.000023359 0.000007899 -0.000032620 11 1 0.000095566 0.000114930 0.000308580 12 6 0.000115567 -0.000429409 -0.000082249 13 6 0.000024650 -0.000016789 0.000058430 14 1 -0.000069506 -0.000100303 -0.000300745 15 1 -0.000012737 -0.000027812 0.000010106 16 1 0.000013744 0.000005684 0.000037677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445953 RMS 0.000168649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.25496 # 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 -0.727549 1.097727 0.274026 2 1 0 -1.202633 2.034559 -0.003696 3 1 0 -0.705107 1.050444 1.357530 4 6 0 -1.528707 -0.052780 -0.280618 5 6 0 -2.004317 -1.054127 0.428069 6 1 0 -1.693422 -0.026629 -1.345028 7 1 0 -2.559759 -1.853843 -0.023655 8 1 0 -1.854545 -1.118893 1.490484 9 6 0 2.005165 -1.052512 -0.428071 10 1 0 2.561251 -1.851782 0.023652 11 1 0 1.855446 -1.117396 -1.490486 12 6 0 1.528749 -0.051550 0.280618 13 6 0 0.726665 1.098313 -0.274024 14 1 0 1.693443 -0.025268 1.345028 15 1 0 1.200994 2.035527 0.003701 16 1 0 0.704261 1.051014 -1.357527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086503 0.000000 3 H 1.084767 1.751842 0.000000 4 C 1.507698 2.130726 2.139847 0.000000 5 C 2.506859 3.220109 2.642169 1.315727 0.000000 6 H 2.195091 2.507697 3.072567 1.077397 2.072747 7 H 3.486744 4.118479 3.712451 2.091155 1.073367 8 H 2.768266 3.549905 2.458639 2.092742 1.074873 9 C 3.547421 4.472144 3.867347 3.675522 4.099870 10 H 4.424760 5.410288 4.568505 4.478476 4.652335 11 H 3.833032 4.636509 4.400813 3.748290 4.310757 12 C 2.532146 3.448642 2.713714 3.108541 3.675522 13 C 1.554058 2.161440 2.171228 2.532146 3.547421 14 H 2.875650 3.801210 2.628755 3.609118 3.946238 15 H 2.161440 2.403638 2.537019 3.448642 4.472144 16 H 2.171228 2.537019 3.059061 2.713714 3.867347 6 7 8 9 10 6 H 0.000000 7 H 2.415632 0.000000 8 H 3.042882 1.824855 0.000000 9 C 3.946238 4.652335 4.310757 0.000000 10 H 4.827702 5.121229 4.710412 1.073367 0.000000 11 H 3.715561 4.710412 4.759225 1.074873 1.824855 12 C 3.609118 4.478476 3.748290 1.315727 2.091155 13 C 2.875650 4.424760 3.833032 2.506859 3.486744 14 H 4.325188 4.827702 3.715561 2.072747 2.415632 15 H 3.801210 5.410288 4.636509 3.220109 4.118479 16 H 2.628755 4.568505 4.400813 2.642169 3.712451 11 12 13 14 15 11 H 0.000000 12 C 2.092742 0.000000 13 C 2.768266 1.507698 0.000000 14 H 3.042882 1.077397 2.195091 0.000000 15 H 3.549905 2.130726 1.086503 2.507697 0.000000 16 H 2.458639 2.139847 1.084767 3.072567 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): 5.3895881 2.3505358 1.8544581 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6811221088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691405571 A.U. after 10 cycles Convg = 0.2494D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-15 1.55D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -0.000023538 -0.000012014 -0.000053764 2 1 0.000013859 -0.000029392 -0.000008082 3 1 -0.000013102 0.000005014 -0.000039551 4 6 -0.000122919 -0.000419082 0.000087127 5 6 -0.000152695 0.000433126 0.000092951 6 1 0.000061048 -0.000093081 0.000311775 7 1 -0.000020582 0.000008069 0.000032865 8 1 -0.000083460 0.000107222 -0.000320237 9 6 0.000152346 0.000433249 -0.000092951 10 1 0.000020576 0.000008086 -0.000032865 11 1 0.000083374 0.000107289 0.000320238 12 6 0.000123256 -0.000418983 -0.000087128 13 6 0.000023548 -0.000011995 0.000053764 14 1 -0.000060973 -0.000093130 -0.000311775 15 1 -0.000013835 -0.000029403 0.000008082 16 1 0.000013098 0.000005025 0.000039551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433249 RMS 0.000165395 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 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.56929 # 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 -0.728748 1.095054 0.270049 2 1 0 -1.204221 2.029048 -0.016771 3 1 0 -0.712306 1.055546 1.354016 4 6 0 -1.525446 -0.060773 -0.280078 5 6 0 -2.024967 -1.044134 0.437339 6 1 0 -1.667142 -0.053816 -1.348090 7 1 0 -2.577512 -1.847829 -0.010836 8 1 0 -1.898893 -1.089393 1.503866 9 6 0 2.025807 -1.042502 -0.437341 10 1 0 2.578999 -1.845753 0.010832 11 1 0 1.899770 -1.087861 -1.503868 12 6 0 1.525495 -0.059545 0.280078 13 6 0 0.727866 1.095641 -0.270047 14 1 0 1.667185 -0.052476 1.348089 15 1 0 1.202587 2.030017 0.016775 16 1 0 0.711456 1.056122 -1.354014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086594 0.000000 3 H 1.084811 1.751783 0.000000 4 C 1.507748 2.130696 2.139540 0.000000 5 C 2.506849 3.213143 2.640461 1.315753 0.000000 6 H 2.195189 2.514960 3.073072 1.077392 2.072806 7 H 3.486744 4.112923 3.710984 2.091149 1.073356 8 H 2.768276 3.538302 2.455852 2.092840 1.074906 9 C 3.557684 4.477095 3.886905 3.687808 4.144133 10 H 4.433591 5.415496 4.588504 4.485226 4.692654 11 H 3.849806 4.643419 4.425453 3.779507 4.378785 12 C 2.532747 3.449882 2.721125 3.101938 3.687808 13 C 1.553521 2.160638 2.171009 2.532747 3.557684 14 H 2.866965 3.800074 2.624828 3.583838 3.929992 15 H 2.160638 2.407042 2.530735 3.449882 4.477095 16 H 2.171009 2.530735 3.059497 2.721125 3.886905 6 7 8 9 10 6 H 0.000000 7 H 2.415679 0.000000 8 H 3.042989 1.824848 0.000000 9 C 3.929992 4.692654 4.378785 0.000000 10 H 4.804937 5.156557 4.780455 1.073356 0.000000 11 H 3.717039 4.780455 4.845236 1.074906 1.824848 12 C 3.583838 4.485226 3.779507 1.315753 2.091149 13 C 2.866965 4.433591 3.849806 2.506849 3.486744 14 H 4.288021 4.804937 3.717039 2.072806 2.415679 15 H 3.800074 5.415496 4.643419 3.213143 4.112923 16 H 2.624828 4.588504 4.425453 2.640461 3.710984 11 12 13 14 15 11 H 0.000000 12 C 2.092840 0.000000 13 C 2.768276 1.507748 0.000000 14 H 3.042989 1.077392 2.195189 0.000000 15 H 3.538302 2.130696 1.086594 2.514960 0.000000 16 H 2.455852 2.139540 1.084811 3.073072 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): 5.4346182 2.3247918 1.8441566 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5280717258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691470982 A.U. after 10 cycles Convg = 0.2504D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-15 1.57D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -0.000021866 -0.000007874 -0.000047716 2 1 0.000014614 -0.000030300 -0.000005784 3 1 -0.000012106 0.000004104 -0.000040530 4 6 -0.000132042 -0.000405981 0.000091798 5 6 -0.000115011 0.000418108 0.000073470 6 1 0.000051254 -0.000084600 0.000320173 7 1 -0.000017950 0.000008201 0.000032393 8 1 -0.000070092 0.000098220 -0.000329395 9 6 0.000114674 0.000418201 -0.000073469 10 1 0.000017944 0.000008216 -0.000032393 11 1 0.000070013 0.000098276 0.000329395 12 6 0.000132369 -0.000405875 -0.000091799 13 6 0.000021873 -0.000007857 0.000047717 14 1 -0.000051186 -0.000084641 -0.000320174 15 1 -0.000014590 -0.000030312 0.000005784 16 1 0.000012103 0.000004113 0.000040531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418201 RMS 0.000161594 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 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.88361 # 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 -0.729910 1.092307 0.266128 2 1 0 -1.205770 2.023331 -0.029886 3 1 0 -0.719392 1.060760 1.350469 4 6 0 -1.522174 -0.068940 -0.279144 5 6 0 -2.045532 -1.033908 0.446272 6 1 0 -1.640921 -0.081597 -1.349885 7 1 0 -2.595223 -1.841648 0.001904 8 1 0 -1.943058 -1.059218 1.516012 9 6 0 2.046363 -1.032259 -0.446274 10 1 0 2.596705 -1.839558 -0.001908 11 1 0 1.943910 -1.057650 -1.516014 12 6 0 1.522229 -0.067715 0.279144 13 6 0 0.729031 1.092895 -0.266126 14 1 0 1.640986 -0.080279 1.349885 15 1 0 1.204141 2.024301 0.029890 16 1 0 0.718538 1.061342 -1.350467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086679 0.000000 3 H 1.084851 1.751710 0.000000 4 C 1.507812 2.130689 2.139234 0.000000 5 C 2.506811 3.206031 2.638911 1.315787 0.000000 6 H 2.195334 2.522395 3.073453 1.077380 2.072869 7 H 3.486732 4.107268 3.709628 2.091152 1.073344 8 H 2.768212 3.526401 2.453379 2.092936 1.074935 9 C 3.567772 4.481783 3.906203 3.700051 4.188108 10 H 4.442302 5.420471 4.608391 4.491894 4.732895 11 H 3.866221 4.649893 4.449446 3.810660 4.445984 12 C 2.533368 3.451079 2.728747 3.095170 3.700051 13 C 1.552998 2.159855 2.170793 2.533368 3.567772 14 H 2.858433 3.799074 2.621709 3.558011 3.913609 15 H 2.159855 2.410652 2.524345 3.451079 4.481783 16 H 2.170793 2.524345 3.059854 2.728747 3.906203 6 7 8 9 10 6 H 0.000000 7 H 2.415741 0.000000 8 H 3.043090 1.824839 0.000000 9 C 3.913609 4.732895 4.445984 0.000000 10 H 4.781730 5.191930 4.849996 1.073344 0.000000 11 H 3.719044 4.849996 4.929676 1.074935 1.824839 12 C 3.558011 4.491894 3.810660 1.315787 2.091152 13 C 2.858433 4.442302 3.866221 2.506811 3.486732 14 H 4.249668 4.781730 3.719044 2.072869 2.415741 15 H 3.799074 5.420471 4.649893 3.206031 4.107268 16 H 2.621709 4.608391 4.449446 2.638911 3.709628 11 12 13 14 15 11 H 0.000000 12 C 2.092936 0.000000 13 C 2.768212 1.507812 0.000000 14 H 3.043090 1.077380 2.195334 0.000000 15 H 3.526401 2.130689 1.086679 2.522395 0.000000 16 H 2.453379 2.139234 1.084851 3.073453 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): 5.4822515 2.2995913 1.8338176 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3799867336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691529153 A.U. after 10 cycles Convg = 0.2469D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-15 1.57D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -0.000019650 -0.000003922 -0.000040256 2 1 0.000015043 -0.000030494 -0.000003217 3 1 -0.000010778 0.000002977 -0.000040649 4 6 -0.000142610 -0.000389843 0.000095900 5 6 -0.000073842 0.000399989 0.000051683 6 1 0.000040302 -0.000074863 0.000325937 7 1 -0.000015278 0.000008170 0.000031158 8 1 -0.000055493 0.000087880 -0.000336127 9 6 0.000073520 0.000400049 -0.000051683 10 1 0.000015271 0.000008182 -0.000031158 11 1 0.000055422 0.000087923 0.000336128 12 6 0.000142923 -0.000389728 -0.000095901 13 6 0.000019653 -0.000003906 0.000040256 14 1 -0.000040242 -0.000074894 -0.000325937 15 1 -0.000015019 -0.000030506 0.000003217 16 1 0.000010775 0.000002986 0.000040649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400049 RMS 0.000157204 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 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.19794 # 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 -0.731019 1.089444 0.262317 2 1 0 -1.207252 2.017402 -0.042872 3 1 0 -0.726272 1.065952 1.346939 4 6 0 -1.518972 -0.077236 -0.277800 5 6 0 -2.066085 -1.023447 0.454833 6 1 0 -1.614933 -0.109813 -1.350383 7 1 0 -2.613052 -1.835223 0.014501 8 1 0 -1.987024 -1.028479 1.526869 9 6 0 2.066909 -1.021783 -0.454835 10 1 0 2.614529 -1.833119 -0.014505 11 1 0 1.987851 -1.026876 -1.526871 12 6 0 1.519034 -0.076013 0.277800 13 6 0 0.730142 1.090033 -0.262314 14 1 0 1.615021 -0.108515 1.350383 15 1 0 1.205628 2.018374 0.042876 16 1 0 0.725414 1.066539 -1.346937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086759 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507892 2.130697 2.138931 0.000000 5 C 2.506746 3.198761 2.637526 1.315827 0.000000 6 H 2.195523 2.529987 3.073709 1.077360 2.072938 7 H 3.486709 4.101498 3.708389 2.091165 1.073334 8 H 2.768075 3.514189 2.451226 2.093027 1.074958 9 C 3.577707 4.486256 3.925161 3.712419 4.231919 10 H 4.450921 5.425249 4.628076 4.498697 4.773258 11 H 3.882300 4.656025 4.472714 3.841849 4.512379 12 C 2.534022 3.452225 2.736520 3.088393 3.712419 13 C 1.552492 2.159089 2.170580 2.534022 3.577707 14 H 2.850070 3.798146 2.619358 3.531836 3.897390 15 H 2.159089 2.414403 2.517920 3.452225 4.486256 16 H 2.170580 2.517920 3.060124 2.736520 3.925161 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043185 1.824830 0.000000 9 C 3.897390 4.773258 4.512379 0.000000 10 H 4.758434 5.227661 4.919101 1.073334 0.000000 11 H 3.721855 4.919101 5.012480 1.074958 1.824830 12 C 3.531836 4.498697 3.841849 1.315827 2.091165 13 C 2.850070 4.450921 3.882300 2.506746 3.486709 14 H 4.210313 4.758434 3.721855 2.072938 2.415821 15 H 3.798146 5.425249 4.656025 3.198761 4.101498 16 H 2.619358 4.628076 4.472714 2.637526 3.708389 11 12 13 14 15 11 H 0.000000 12 C 2.093027 0.000000 13 C 2.768075 1.507892 0.000000 14 H 3.043185 1.077360 2.195523 0.000000 15 H 3.514189 2.130697 1.086759 2.529987 0.000000 16 H 2.451226 2.138931 1.084887 3.073709 1.751621 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): 5.5327698 2.2747790 1.8233678 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2352515364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691578904 A.U. after 10 cycles Convg = 0.2506D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-15 1.57D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -0.000016914 0.000000201 -0.000031394 2 1 0.000015113 -0.000029864 -0.000000429 3 1 -0.000009129 0.000001686 -0.000039832 4 6 -0.000154523 -0.000370319 0.000099128 5 6 -0.000027700 0.000378062 0.000027430 6 1 0.000028279 -0.000063938 0.000328642 7 1 -0.000012414 0.000007860 0.000029062 8 1 -0.000039626 0.000076225 -0.000340073 9 6 0.000027396 0.000378085 -0.000027429 10 1 0.000012408 0.000007870 -0.000029062 11 1 0.000039565 0.000076256 0.000340074 12 6 0.000154821 -0.000370195 -0.000099128 13 6 0.000016914 0.000000214 0.000031394 14 1 -0.000028227 -0.000063960 -0.000328642 15 1 -0.000015089 -0.000029876 0.000000429 16 1 0.000009128 0.000001693 0.000039832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378085 RMS 0.000152253 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 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 13.51226 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 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 0.31438 3 -0.00465 0.62864 4 -0.00965 0.94290 5 -0.01551 1.25714 6 -0.02166 1.57135 7 -0.02767 1.88555 8 -0.03324 2.19969 9 -0.03822 2.51373 10 -0.04255 2.82766 11 -0.04629 3.14158 12 -0.04954 3.45562 13 -0.05239 3.76980 14 -0.05491 4.08406 15 -0.05712 4.39835 16 -0.05907 4.71266 17 -0.06079 5.02698 18 -0.06230 5.34129 19 -0.06363 5.65561 20 -0.06481 5.96993 21 -0.06584 6.28425 22 -0.06674 6.59857 23 -0.06754 6.91291 24 -0.06823 7.22725 25 -0.06883 7.54160 26 -0.06936 7.85594 27 -0.06980 8.17028 28 -0.07018 8.48460 29 -0.07050 8.79888 30 -0.07077 9.11310 31 -0.07099 9.42724 32 -0.07117 9.74130 33 -0.07132 10.05532 34 -0.07145 10.36937 35 -0.07156 10.68350 36 -0.07167 10.99772 37 -0.07176 11.31200 38 -0.07185 11.62631 39 -0.07193 11.94063 40 -0.07201 12.25496 41 -0.07208 12.56929 42 -0.07215 12.88361 43 -0.07221 13.19794 44 -0.07226 13.51226 -------------------------------------------------------------------------- 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 -0.731019 1.089444 0.262317 2 1 0 -1.207252 2.017402 -0.042872 3 1 0 -0.726272 1.065952 1.346939 4 6 0 -1.518972 -0.077236 -0.277800 5 6 0 -2.066085 -1.023447 0.454833 6 1 0 -1.614933 -0.109813 -1.350383 7 1 0 -2.613052 -1.835223 0.014501 8 1 0 -1.987024 -1.028479 1.526869 9 6 0 2.066909 -1.021783 -0.454835 10 1 0 2.614529 -1.833119 -0.014505 11 1 0 1.987851 -1.026876 -1.526871 12 6 0 1.519034 -0.076013 0.277800 13 6 0 0.730142 1.090033 -0.262314 14 1 0 1.615021 -0.108515 1.350383 15 1 0 1.205628 2.018374 0.042876 16 1 0 0.725414 1.066539 -1.346937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086759 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507892 2.130697 2.138931 0.000000 5 C 2.506746 3.198761 2.637526 1.315827 0.000000 6 H 2.195523 2.529987 3.073709 1.077360 2.072938 7 H 3.486709 4.101498 3.708389 2.091165 1.073334 8 H 2.768075 3.514189 2.451226 2.093027 1.074958 9 C 3.577707 4.486256 3.925161 3.712419 4.231919 10 H 4.450921 5.425249 4.628076 4.498697 4.773258 11 H 3.882300 4.656025 4.472714 3.841849 4.512379 12 C 2.534022 3.452225 2.736520 3.088393 3.712419 13 C 1.552492 2.159089 2.170580 2.534022 3.577707 14 H 2.850070 3.798146 2.619358 3.531836 3.897390 15 H 2.159089 2.414403 2.517920 3.452225 4.486256 16 H 2.170580 2.517920 3.060124 2.736520 3.925161 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043185 1.824830 0.000000 9 C 3.897390 4.773258 4.512379 0.000000 10 H 4.758434 5.227661 4.919101 1.073334 0.000000 11 H 3.721855 4.919101 5.012480 1.074958 1.824830 12 C 3.531836 4.498697 3.841849 1.315827 2.091165 13 C 2.850070 4.450921 3.882300 2.506746 3.486709 14 H 4.210313 4.758434 3.721855 2.072938 2.415821 15 H 3.798146 5.425249 4.656025 3.198761 4.101498 16 H 2.619358 4.628076 4.472714 2.637526 3.708389 11 12 13 14 15 11 H 0.000000 12 C 2.093027 0.000000 13 C 2.768075 1.507892 0.000000 14 H 3.043185 1.077360 2.195523 0.000000 15 H 3.514189 2.130697 1.086759 2.529987 0.000000 16 H 2.451226 2.138931 1.084887 3.073709 1.751621 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): 5.5327698 2.2747790 1.8233678 ********************************************************************** 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 1.11825 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 -- 1.71653 1.77846 1.97616 2.18223 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.387636 0.391173 0.268843 -0.078620 -0.041344 2 H 0.387636 0.504488 -0.023300 -0.048455 0.000915 -0.000441 3 H 0.391173 -0.023300 0.500306 -0.049950 0.001887 0.002264 4 C 0.268843 -0.048455 -0.049950 5.267895 0.548312 0.398271 5 C -0.078620 0.000915 0.001887 0.548312 5.185863 -0.040426 6 H -0.041344 -0.000441 0.002264 0.398271 -0.040426 0.462423 7 H 0.002621 -0.000063 0.000054 -0.051179 0.396277 -0.002170 8 H -0.002003 0.000067 0.002350 -0.054759 0.399826 0.002328 9 C 0.000742 -0.000048 0.000118 0.000818 -0.000011 0.000025 10 H -0.000071 0.000001 0.000000 0.000007 0.000009 0.000000 11 H -0.000006 0.000000 0.000006 0.000060 0.000002 0.000032 12 C -0.091708 0.003914 -0.001501 0.001075 0.000818 0.000144 13 C 0.246646 -0.044728 -0.041275 -0.091708 0.000742 -0.000211 14 H -0.000211 -0.000032 0.001932 0.000144 0.000025 0.000013 15 H -0.044728 -0.001539 -0.000989 0.003914 -0.000048 -0.000032 16 H -0.041275 -0.000989 0.002894 -0.001501 0.000118 0.001932 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.000742 -0.000071 -0.000006 -0.091708 2 H -0.000063 0.000067 -0.000048 0.000001 0.000000 0.003914 3 H 0.000054 0.002350 0.000118 0.000000 0.000006 -0.001501 4 C -0.051179 -0.054759 0.000818 0.000007 0.000060 0.001075 5 C 0.396277 0.399826 -0.000011 0.000009 0.000002 0.000818 6 H -0.002170 0.002328 0.000025 0.000000 0.000032 0.000144 7 H 0.467699 -0.021811 0.000009 0.000000 0.000000 0.000007 8 H -0.021811 0.471516 0.000002 0.000000 0.000000 0.000060 9 C 0.000009 0.000002 5.185863 0.396277 0.399826 0.548312 10 H 0.000000 0.000000 0.396277 0.467699 -0.021811 -0.051179 11 H 0.000000 0.000000 0.399826 -0.021811 0.471516 -0.054759 12 C 0.000007 0.000060 0.548312 -0.051179 -0.054759 5.267895 13 C -0.000071 -0.000006 -0.078620 0.002621 -0.002003 0.268843 14 H 0.000000 0.000032 -0.040426 -0.002170 0.002328 0.398271 15 H 0.000001 0.000000 0.000915 -0.000063 0.000067 -0.048455 16 H 0.000000 0.000006 0.001887 0.000054 0.002350 -0.049950 13 14 15 16 1 C 0.246646 -0.000211 -0.044728 -0.041275 2 H -0.044728 -0.000032 -0.001539 -0.000989 3 H -0.041275 0.001932 -0.000989 0.002894 4 C -0.091708 0.000144 0.003914 -0.001501 5 C 0.000742 0.000025 -0.000048 0.000118 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.000071 0.000000 0.000001 0.000000 8 H -0.000006 0.000032 0.000000 0.000006 9 C -0.078620 -0.040426 0.000915 0.001887 10 H 0.002621 -0.002170 -0.000063 0.000054 11 H -0.002003 0.002328 0.000067 0.002350 12 C 0.268843 0.398271 -0.048455 -0.049950 13 C 5.459646 -0.041344 0.387636 0.391173 14 H -0.041344 0.462423 -0.000441 0.002264 15 H 0.387636 -0.000441 0.504488 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500306 Mulliken atomic charges: 1 1 C -0.457340 2 H 0.222575 3 H 0.214033 4 C -0.191789 5 C -0.415689 6 H 0.217192 7 H 0.208625 8 H 0.202392 9 C -0.415689 10 H 0.208625 11 H 0.202392 12 C -0.191789 13 C -0.457340 14 H 0.217192 15 H 0.222575 16 H 0.214033 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025403 5 C -0.004672 9 C -0.004672 12 C 0.025403 13 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.098515 2 H -0.041564 3 H -0.019439 4 C 0.010918 5 C -0.129370 6 H 0.012442 7 H 0.033175 8 H 0.035324 9 C -0.129370 10 H 0.033175 11 H 0.035324 12 C 0.010918 13 C 0.098515 14 H 0.012442 15 H -0.041564 16 H -0.019439 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037512 2 H 0.000000 3 H 0.000000 4 C 0.023360 5 C -0.060872 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.060872 10 H 0.000000 11 H 0.000000 12 C 0.023360 13 C 0.037512 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.7054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1943 ZZ= -36.3209 XY= -0.0015 XZ= 0.5883 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6267 ZZ= 2.5001 XY= -0.0015 XZ= 0.5883 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0093 YYY= 0.6046 ZZZ= 0.0000 XYY= -0.0064 XXY= -7.6819 XXZ= -0.0008 XZZ= 0.0005 YZZ= -1.1671 YYZ= 0.0008 XYZ= 0.9346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1968 YYYY= -258.7900 ZZZZ= -99.8203 XXXY= -0.1147 XXXZ= 38.0094 YYYX= -0.0550 YYYZ= 0.0139 ZZZX= 28.6757 ZZZY= 0.0115 XXYY= -131.7682 XXZZ= -117.7565 YYZZ= -63.0241 XXYZ= 0.0060 YYXZ= 11.5306 ZZXY= -0.0220 N-N= 2.192352515364D+02 E-N=-9.767317839190D+02 KE= 2.312753287279D+02 Exact polarizability: 49.840 -0.005 62.044 -6.370 -0.003 55.822 Approx polarizability: 36.613 -0.006 52.553 -4.475 -0.002 52.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016914 0.000000201 -0.000031394 2 1 0.000015113 -0.000029864 -0.000000429 3 1 -0.000009129 0.000001686 -0.000039832 4 6 -0.000154523 -0.000370319 0.000099128 5 6 -0.000027700 0.000378062 0.000027430 6 1 0.000028279 -0.000063938 0.000328642 7 1 -0.000012414 0.000007860 0.000029062 8 1 -0.000039626 0.000076225 -0.000340073 9 6 0.000027396 0.000378085 -0.000027429 10 1 0.000012408 0.000007870 -0.000029062 11 1 0.000039565 0.000076256 0.000340074 12 6 0.000154821 -0.000370195 -0.000099128 13 6 0.000016914 0.000000214 0.000031394 14 1 -0.000028227 -0.000063960 -0.000328642 15 1 -0.000015089 -0.000029876 0.000000429 16 1 0.000009128 0.000001693 0.000039832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378085 RMS 0.000152253 This type of calculation cannot be archived. ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 20 minutes 57.3 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 10 10:17:53 2013.