Entering Link 1 = C:\G09W\l1.exe PID= 4080. 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: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\chair-IRC.chk --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=9,16=1,25=1,30=1,71=2/1,2,3; 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; --------- chair-IRC --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.41251 -0.00114 -0.27769 H 1.80435 -0.00157 -1.27964 C 0.9759 -1.20688 0.25687 H 1.29909 -2.12682 -0.19811 H 0.82171 -1.27828 1.31759 C 0.97804 1.20541 0.2567 H 1.30263 2.12469 -0.19864 H 0.82395 1.27743 1.31738 C -1.41249 0.00105 0.27761 H -1.80435 0.00129 1.27956 C -0.97795 -1.20542 -0.25685 H -1.30254 -2.12478 0.19833 H -0.82345 -1.27742 -1.31745 C -0.97606 1.20696 -0.25668 H -1.29923 2.12673 0.1987 H -0.82186 1.2788 -1.31737 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 1.412508 -0.001142 -0.277690 2 1 0 1.804350 -0.001572 -1.279644 3 6 0 0.975902 -1.206875 0.256865 4 1 0 1.299089 -2.126821 -0.198114 5 1 0 0.821714 -1.278280 1.317586 6 6 0 0.978037 1.205411 0.256696 7 1 0 1.302632 2.124692 -0.198642 8 1 0 0.823947 1.277427 1.317379 9 6 0 -1.412485 0.001047 0.277609 10 1 0 -1.804346 0.001288 1.279559 11 6 0 -0.977948 -1.205415 -0.256851 12 1 0 -1.302535 -2.124775 0.198330 13 1 0 -0.823450 -1.277425 -1.317448 14 6 0 -0.976065 1.206964 -0.256685 15 1 0 -1.299231 2.126727 0.198697 16 1 0 -0.821860 1.278804 -1.317371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389304 2.121307 0.000000 4 H 2.130190 2.437556 1.075991 0.000000 5 H 2.127211 3.056331 1.074244 1.801460 0.000000 6 C 1.389282 2.121307 2.412287 3.378416 2.705299 7 H 2.130138 2.437475 3.378399 4.251514 3.756387 8 H 2.127296 3.056396 2.705464 3.756512 2.555707 9 C 2.879053 3.573943 2.676546 3.479478 2.776667 10 H 3.573959 4.424049 3.199272 4.042731 2.921460 11 C 2.676750 3.199457 2.020257 2.457099 2.392268 12 H 3.479637 4.042911 2.457081 2.631657 2.545923 13 H 2.776599 2.921397 2.391884 2.545497 3.106440 14 C 2.676797 3.199642 3.146511 4.036568 3.447720 15 H 3.479698 4.043187 4.036399 5.000139 4.164660 16 H 2.776976 2.921945 3.448010 4.165266 4.022811 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074234 1.801477 0.000000 9 C 2.676850 3.479733 2.777030 0.000000 10 H 3.199658 4.043171 2.921966 1.075853 0.000000 11 C 3.146695 4.036589 3.448120 1.389252 2.121230 12 H 4.036651 5.000245 4.165234 2.130140 2.437419 13 H 3.447863 4.164895 4.022872 2.127359 3.056420 14 C 2.020415 2.457245 2.392213 1.389305 2.121261 15 H 2.457262 2.632028 2.545711 2.130157 2.437395 16 H 2.392217 2.545691 3.106540 2.127313 3.056365 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074207 1.801418 0.000000 14 C 2.412380 3.378477 2.705679 0.000000 15 H 3.378449 4.251504 3.756768 1.075998 0.000000 16 H 2.705626 3.756694 2.556230 1.074241 1.801476 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): 4.5907608 4.0338656 2.4717246 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 231.7614512747 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=4687208. SCF Done: E(RHF) = -231.619322448 A.U. after 11 cycles Convg = 0.3114D-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= 8.08D-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= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.09D-06. 28 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= 1.51D-14 2.14D-08. Inverted reduced A of dimension 319 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 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33714 -0.28104 Alpha virt. eigenvalues -- 0.14411 0.20681 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57354 0.88001 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12131 1.14699 1.20025 Alpha virt. eigenvalues -- 1.26122 1.28949 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45971 1.48856 1.61264 1.62731 1.67686 Alpha virt. eigenvalues -- 1.77720 1.95849 2.00060 2.28238 2.30814 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303795 0.407688 0.438416 -0.044473 -0.049743 0.438470 2 H 0.407688 0.468730 -0.042375 -0.002378 0.002275 -0.042371 3 C 0.438416 -0.042375 5.373275 0.387641 0.397083 -0.112881 4 H -0.044473 -0.002378 0.387641 0.471760 -0.024077 0.003386 5 H -0.049743 0.002275 0.397083 -0.024077 0.474422 0.000553 6 C 0.438470 -0.042371 -0.112881 0.003386 0.000553 5.373123 7 H -0.044486 -0.002378 0.003387 -0.000062 -0.000042 0.387642 8 H -0.049727 0.002274 0.000553 -0.000042 0.001856 0.397084 9 C -0.052659 0.000010 -0.055850 0.001084 -0.006392 -0.055795 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000218 11 C -0.055820 0.000216 0.093334 -0.010555 -0.021009 -0.018439 12 H 0.001084 -0.000016 -0.010549 -0.000292 -0.000563 0.000187 13 H -0.006392 0.000398 -0.021027 -0.000563 0.000960 0.000461 14 C -0.055812 0.000217 -0.018451 0.000187 0.000461 0.093294 15 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010542 16 H -0.006388 0.000397 0.000461 -0.000011 -0.000005 -0.021005 7 8 9 10 11 12 1 C -0.044486 -0.049727 -0.052659 0.000010 -0.055820 0.001084 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 -0.000016 3 C 0.003387 0.000553 -0.055850 0.000216 0.093334 -0.010549 4 H -0.000062 -0.000042 0.001084 -0.000016 -0.010555 -0.000292 5 H -0.000042 0.001856 -0.006392 0.000398 -0.021009 -0.000563 6 C 0.387642 0.397084 -0.055795 0.000218 -0.018439 0.000187 7 H 0.471769 -0.024078 0.001083 -0.000016 0.000187 0.000000 8 H -0.024078 0.474391 -0.006388 0.000397 0.000460 -0.000011 9 C 0.001083 -0.006388 5.303746 0.407692 0.438423 -0.044482 10 H -0.000016 0.000397 0.407692 0.468733 -0.042383 -0.002378 11 C 0.000187 0.000460 0.438423 -0.042383 5.373183 0.387643 12 H 0.000000 -0.000011 -0.044482 -0.002378 0.387643 0.471752 13 H -0.000011 -0.000005 -0.049709 0.002274 0.397084 -0.024079 14 C -0.010544 -0.021008 0.438469 -0.042377 -0.112840 0.003385 15 H -0.000292 -0.000563 -0.044485 -0.002379 0.003386 -0.000062 16 H -0.000563 0.000959 -0.049728 0.002274 0.000554 -0.000042 13 14 15 16 1 C -0.006392 -0.055812 0.001083 -0.006388 2 H 0.000398 0.000217 -0.000016 0.000397 3 C -0.021027 -0.018451 0.000187 0.000461 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000960 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093294 -0.010542 -0.021005 7 H -0.000011 -0.010544 -0.000292 -0.000563 8 H -0.000005 -0.021008 -0.000563 0.000959 9 C -0.049709 0.438469 -0.044485 -0.049728 10 H 0.002274 -0.042377 -0.002379 0.002274 11 C 0.397084 -0.112840 0.003386 0.000554 12 H -0.024079 0.003385 -0.000062 -0.000042 13 H 0.474371 0.000556 -0.000042 0.001854 14 C 0.000556 5.373146 0.387641 0.397082 15 H -0.000042 0.387641 0.471770 -0.024080 16 H 0.001854 0.397082 -0.024080 0.474398 Mulliken atomic charges: 1 1 C -0.225045 2 H 0.207326 3 C -0.433420 4 H 0.218413 5 H 0.223834 6 C -0.433385 7 H 0.218405 8 H 0.223847 9 C -0.225019 10 H 0.207334 11 C -0.433423 12 H 0.218423 13 H 0.223871 14 C -0.433407 15 H 0.218404 16 H 0.223842 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017720 3 C 0.008827 6 C 0.008866 9 C -0.017685 11 C 0.008871 14 C 0.008840 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212534 2 H 0.027465 3 C 0.084232 4 H 0.018022 5 H -0.009753 6 C 0.084276 7 H 0.018022 8 H -0.009724 9 C -0.212469 10 H 0.027454 11 C 0.084199 12 H 0.018040 13 H -0.009705 14 C 0.084174 15 H 0.018029 16 H -0.009728 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185069 2 H 0.000000 3 C 0.092501 4 H 0.000000 5 H 0.000000 6 C 0.092574 7 H 0.000000 8 H 0.000000 9 C -0.185015 10 H 0.000000 11 C 0.092535 12 H 0.000000 13 H 0.000000 14 C 0.092475 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6424 ZZ= -36.8769 XY= 0.0071 XZ= -2.0258 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4097 YY= 3.3221 ZZ= 2.0876 XY= 0.0071 XZ= -2.0258 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0018 ZZZ= 0.0002 XYY= -0.0001 XXY= -0.0002 XXZ= 0.0011 XZZ= 0.0009 YZZ= 0.0008 YYZ= -0.0007 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6275 YYYY= -308.2184 ZZZZ= -86.4964 XXXY= 0.0490 XXXZ= -13.2386 YYYX= 0.0150 YYYZ= 0.0112 ZZZX= -2.6555 ZZZY= 0.0034 XXYY= -111.4742 XXZZ= -73.4619 YYZZ= -68.8260 XXYZ= 0.0033 YYXZ= -4.0249 ZZXY= 0.0013 N-N= 2.317614512747D+02 E-N=-1.001863711894D+03 KE= 2.312267505541D+02 Exact polarizability: 64.164 0.007 70.937 -5.807 0.005 49.762 Approx polarizability: 63.874 0.006 69.187 -7.402 0.007 45.875 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 -0.000032760 -0.000005175 0.000013960 2 1 0.000000776 0.000003388 0.000001747 3 6 0.000042250 0.000007830 0.000019394 4 1 -0.000010315 -0.000003312 -0.000008096 5 1 -0.000010341 -0.000010512 -0.000001423 6 6 0.000024895 -0.000004130 -0.000013717 7 1 -0.000012498 0.000001904 0.000001357 8 1 -0.000002552 -0.000001049 0.000004271 9 6 0.000006032 0.000059183 -0.000006588 10 1 -0.000004530 -0.000003202 -0.000003839 11 6 0.000033394 -0.000030599 0.000016872 12 1 0.000004513 0.000001884 0.000004284 13 1 -0.000023943 0.000013195 -0.000027635 14 6 -0.000029937 -0.000028755 -0.000003131 15 1 0.000012285 -0.000000340 0.000001483 16 1 0.000002734 -0.000000309 0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059183 RMS 0.000017296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412516 0.005802 -0.277687 2 1 0 1.804355 0.001310 -1.279641 3 6 0 0.953128 -1.210343 0.253648 4 1 0 1.299197 -2.125703 -0.195933 5 1 0 0.832242 -1.280678 1.320390 6 6 0 1.000813 1.201908 0.259919 7 1 0 1.302550 2.125808 -0.200809 8 1 0 0.813407 1.275043 1.314578 9 6 0 -1.412477 0.007991 0.277613 10 1 0 -1.804332 0.004170 1.279566 11 6 0 -0.955171 -1.208916 -0.253624 12 1 0 -1.302622 -2.123658 0.196158 13 1 0 -0.833986 -1.279805 -1.320256 14 6 0 -0.998840 1.203497 -0.259900 15 1 0 -1.299135 2.127844 0.200874 16 1 0 -0.811321 1.276405 -1.314563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.404409 2.131588 0.000000 4 H 2.136079 2.440039 1.076926 0.000000 5 H 2.132041 3.057558 1.075871 1.797595 0.000000 6 C 1.374478 2.111245 2.412730 3.371917 2.704856 7 H 2.124249 2.434990 3.385046 4.251515 3.760238 8 H 2.122549 3.055216 2.705964 3.752693 2.555797 9 C 2.879053 3.573946 2.661015 3.482825 2.790487 10 H 3.573955 4.424045 3.182945 4.042938 2.933262 11 C 2.661215 3.183135 1.974572 2.434338 2.382754 12 H 3.482973 4.043115 2.434309 2.631197 2.555809 13 H 2.790430 2.933215 2.382388 2.555408 3.122391 14 C 2.692476 3.216058 3.146512 4.045817 3.467175 15 H 3.476368 4.042984 4.027279 5.000144 4.173022 16 H 2.763149 2.910129 3.428773 4.156916 4.022804 6 7 8 9 10 6 C 0.000000 7 H 1.075597 0.000000 8 H 1.073674 1.805398 0.000000 9 C 2.692530 3.476407 2.763200 0.000000 10 H 3.216069 4.042967 2.910138 1.075860 0.000000 11 C 3.146692 4.027466 3.428875 1.404352 2.131507 12 H 4.045895 5.000247 4.156875 2.136032 2.439905 13 H 3.467324 4.173266 4.022872 2.132195 3.057652 14 C 2.066114 2.480029 2.401737 1.374500 2.111199 15 H 2.480042 2.632512 2.535832 2.124267 2.434912 16 H 2.401744 2.535820 3.090651 2.122566 3.055186 11 12 13 14 15 11 C 0.000000 12 H 1.076930 0.000000 13 H 1.075832 1.797559 0.000000 14 C 2.412816 3.371978 2.705239 0.000000 15 H 3.385092 4.251506 3.760621 1.075597 0.000000 16 H 2.706124 3.752877 2.556317 1.073682 1.805397 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): 4.5906721 4.0330292 2.4713952 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 231.7603319505 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=4687208. SCF Done: E(RHF) = -231.620551748 A.U. after 10 cycles Convg = 0.7780D-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= 7.84D-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 9.74D-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= 1.65D-14 2.15D-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 0.000029026 0.003550579 -0.000338754 2 1 0.000050745 0.000136836 0.000016582 3 6 -0.012641192 -0.002322121 -0.001526075 4 1 -0.000014430 0.000190473 0.000158127 5 1 0.000388324 -0.000077930 -0.000254053 6 6 0.012577345 -0.001241297 0.002179418 7 1 0.000046878 -0.000088015 -0.000009411 8 1 -0.000495543 -0.000160458 -0.000493288 9 6 -0.000051172 0.003615112 0.000345633 10 1 -0.000053949 0.000130338 -0.000018523 11 6 0.012714223 -0.002378662 0.001562935 12 1 0.000009243 0.000195412 -0.000161860 13 1 -0.000423452 -0.000053430 0.000224884 14 6 -0.012584425 -0.001246110 -0.002196388 15 1 -0.000046892 -0.000090215 0.000012331 16 1 0.000495270 -0.000160512 0.000498442 ------------------------------------------------------------------- Cartesian Forces: Max 0.012714223 RMS 0.003802653 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 0.31436 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412466 0.012319 -0.278108 2 1 0 1.805939 0.003984 -1.279360 3 6 0 0.930257 -1.214208 0.250298 4 1 0 1.299595 -2.124342 -0.193429 5 1 0 0.840121 -1.282810 1.321365 6 6 0 1.023607 1.199212 0.263283 7 1 0 1.304858 2.126727 -0.201911 8 1 0 0.802040 1.272381 1.310427 9 6 0 -1.412447 0.014543 0.278056 10 1 0 -1.805955 0.006854 1.279301 11 6 0 -0.932233 -1.212799 -0.250263 12 1 0 -1.303016 -2.122290 0.193584 13 1 0 -0.842201 -1.281684 -1.321330 14 6 0 -1.021651 1.200825 -0.263282 15 1 0 -1.301439 2.128760 0.201957 16 1 0 -0.799952 1.273703 -1.310419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075823 0.000000 3 C 1.419897 2.142584 0.000000 4 H 2.141315 2.442417 1.077798 0.000000 5 H 2.136177 3.058172 1.077040 1.792733 0.000000 6 C 1.361261 2.102465 2.415259 3.366120 2.704374 7 H 2.118515 2.432697 3.392147 4.251081 3.763149 8 H 2.117503 3.053464 2.706185 3.747915 2.555498 9 C 2.879142 3.575425 2.645536 3.486015 2.801014 10 H 3.575443 4.426346 3.168075 4.044178 2.943930 11 C 2.645620 3.168152 1.928583 2.411472 2.369843 12 H 3.486099 4.044280 2.411501 2.631229 2.563133 13 H 2.801121 2.944036 2.369847 2.563108 3.132738 14 C 2.708817 3.234209 3.147394 4.055835 3.485074 15 H 3.474920 4.045339 4.019731 5.001058 4.180689 16 H 2.748009 2.898934 3.408689 4.147586 4.018941 6 7 8 9 10 6 C 0.000000 7 H 1.075077 0.000000 8 H 1.072827 1.808286 0.000000 9 C 2.708877 3.474972 2.748071 0.000000 10 H 3.234260 4.045369 2.898994 1.075825 0.000000 11 C 3.147513 4.019869 3.408750 1.419893 2.142548 12 H 4.055910 5.001156 4.147576 2.141300 2.442331 13 H 3.485266 4.180936 4.019070 2.136217 3.058175 14 C 2.111955 2.504736 2.409882 1.361261 2.102442 15 H 2.504728 2.637403 2.527195 2.118496 2.432631 16 H 2.409867 2.527186 3.071680 2.117519 3.053457 11 12 13 14 15 11 C 0.000000 12 H 1.077800 0.000000 13 H 1.077049 1.792744 0.000000 14 C 2.415315 3.366152 2.704536 0.000000 15 H 3.392172 4.251058 3.763300 1.075078 0.000000 16 H 2.706311 3.748048 2.555759 1.072827 1.808285 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): 4.5883573 4.0307055 2.4695872 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 231.7451835158 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=4687208. SCF Done: E(RHF) = -231.623975557 A.U. after 10 cycles Convg = 0.6816D-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. 28 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= 2.08D-14 2.32D-08. Inverted reduced A of dimension 319 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 0.000013526 0.005628300 -0.000690604 2 1 0.000162538 0.000213517 0.000035065 3 6 -0.022900152 -0.003805898 -0.003354211 4 1 -0.000086260 0.000251256 0.000245918 5 1 0.000530325 -0.000137969 -0.000221840 6 6 0.022702912 -0.001884072 0.003946504 7 1 0.000350043 -0.000021264 0.000003835 8 1 -0.000830023 -0.000254050 -0.000675674 9 6 -0.000010018 0.005632908 0.000700595 10 1 -0.000162733 0.000214559 -0.000034482 11 6 0.022904512 -0.003831024 0.003344711 12 1 0.000088581 0.000252157 -0.000247331 13 1 -0.000531890 -0.000133572 0.000228745 14 6 -0.022710680 -0.001847791 -0.003951768 15 1 -0.000350074 -0.000020282 -0.000005222 16 1 0.000829392 -0.000256774 0.000675760 ------------------------------------------------------------------- Cartesian Forces: Max 0.022904512 RMS 0.006828465 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62861 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412406 0.017896 -0.278792 2 1 0 1.808415 0.006140 -1.278956 3 6 0 0.907177 -1.217868 0.246639 4 1 0 1.298457 -2.122804 -0.191118 5 1 0 0.845398 -1.284505 1.321070 6 6 0 1.046552 1.197267 0.266976 7 1 0 1.310701 2.127553 -0.201812 8 1 0 0.791778 1.269797 1.305841 9 6 0 -1.412381 0.020124 0.278747 10 1 0 -1.808434 0.009019 1.278903 11 6 0 -0.909151 -1.216486 -0.246606 12 1 0 -1.301859 -2.120750 0.191262 13 1 0 -0.847482 -1.283343 -1.321030 14 6 0 -1.044602 1.198916 -0.266979 15 1 0 -1.307281 2.129601 0.201844 16 1 0 -0.789695 1.271089 -1.305835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.434729 2.153571 0.000000 4 H 2.145522 2.444555 1.078721 0.000000 5 H 2.139464 3.058317 1.078267 1.787378 0.000000 6 C 1.350047 2.095024 2.419239 3.360979 2.703844 7 H 2.113509 2.430710 3.399379 4.250387 3.765344 8 H 2.112698 3.051484 2.706234 3.742640 2.554910 9 C 2.879284 3.577731 2.629449 3.487342 2.808213 10 H 3.577751 4.429927 3.153627 4.044553 2.952593 11 C 2.629517 3.153684 1.882110 2.387053 2.353864 12 H 3.487405 4.044627 2.387070 2.628282 2.566415 13 H 2.808305 2.952681 2.353869 2.566408 3.137919 14 C 2.726140 3.253693 3.148665 4.065650 3.501626 15 H 3.476637 4.050854 4.013898 5.002723 4.188414 16 H 2.733964 2.889809 3.388873 4.137811 4.013132 6 7 8 9 10 6 C 0.000000 7 H 1.074694 0.000000 8 H 1.072106 1.810536 0.000000 9 C 2.726198 3.476689 2.734030 0.000000 10 H 3.253748 4.050889 2.889877 1.075776 0.000000 11 C 3.148769 4.014019 3.388931 1.434727 2.153544 12 H 4.065711 5.002804 4.137803 2.145509 2.444483 13 H 3.501793 4.188629 4.013247 2.139492 3.058313 14 C 2.158249 2.532601 2.418900 1.350048 2.095005 15 H 2.532591 2.648919 2.522721 2.113493 2.430654 16 H 2.418882 2.522710 3.053181 2.112712 3.051479 11 12 13 14 15 11 C 0.000000 12 H 1.078722 0.000000 13 H 1.078267 1.787382 0.000000 14 C 2.419283 3.361004 2.703977 0.000000 15 H 3.399399 4.250367 3.765468 1.074695 0.000000 16 H 2.706338 3.742751 2.555131 1.072105 1.810535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849962 4.0266407 2.4666924 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 231.7224528291 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=4687208. SCF Done: E(RHF) = -231.628970033 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 9.10D-06. 26 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 2.43D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 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 -0.000092211 0.006007796 -0.001166611 2 1 0.000314384 0.000202528 0.000059252 3 6 -0.029368060 -0.004477589 -0.004769132 4 1 -0.000287159 0.000272718 0.000260072 5 1 0.000355304 -0.000152738 -0.000301131 6 6 0.029250997 -0.001603049 0.005336519 7 1 0.000880797 0.000031458 0.000123867 8 1 -0.000920469 -0.000289977 -0.000777316 9 6 0.000097860 0.006011443 0.001173914 10 1 -0.000314389 0.000203394 -0.000058656 11 6 0.029368693 -0.004512560 0.004767667 12 1 0.000288825 0.000272339 -0.000261188 13 1 -0.000355882 -0.000149778 0.000300975 14 6 -0.029257723 -0.001556689 -0.005340211 15 1 -0.000880666 0.000033402 -0.000125084 16 1 0.000919696 -0.000292697 0.000777064 ------------------------------------------------------------------- Cartesian Forces: Max 0.029368693 RMS 0.008738535 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94286 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412258 0.022367 -0.279732 2 1 0 1.811870 0.007526 -1.278370 3 6 0 0.884112 -1.221179 0.242662 4 1 0 1.295204 -2.121246 -0.189237 5 1 0 0.847429 -1.285844 1.319526 6 6 0 1.069684 1.196090 0.271024 7 1 0 1.321100 2.128354 -0.200216 8 1 0 0.783314 1.267513 1.301109 9 6 0 -1.412228 0.024598 0.279693 10 1 0 -1.811890 0.010413 1.278321 11 6 0 -0.886086 -1.219825 -0.242630 12 1 0 -1.298594 -2.119196 0.189371 13 1 0 -0.849517 -1.284660 -1.319488 14 6 0 -1.067739 1.197776 -0.271029 15 1 0 -1.317677 2.130424 0.200239 16 1 0 -0.781238 1.268781 -1.301106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.448530 2.164252 0.000000 4 H 2.148713 2.446390 1.079655 0.000000 5 H 2.141980 3.058107 1.079428 1.781787 0.000000 6 C 1.341012 2.089054 2.424547 3.356697 2.703470 7 H 2.109458 2.429235 3.406827 4.249694 3.767059 8 H 2.108320 3.049459 2.706299 3.737225 2.554228 9 C 2.879354 3.580874 2.612758 3.486363 2.811505 10 H 3.580894 4.434897 3.139719 4.043727 2.958709 11 C 2.612815 3.139764 1.835513 2.360812 2.334473 12 H 3.486412 4.043785 2.360821 2.621284 2.564593 13 H 2.811590 2.958786 2.334482 2.564599 3.137518 14 C 2.744457 3.274687 3.150387 4.075057 3.516547 15 H 3.482358 4.060424 4.010351 5.005551 4.196591 16 H 2.721796 2.883659 3.369941 4.127971 4.005793 6 7 8 9 10 6 C 0.000000 7 H 1.074427 0.000000 8 H 1.071533 1.812247 0.000000 9 C 2.744514 3.482411 2.721862 0.000000 10 H 3.274743 4.060464 2.883731 1.075727 0.000000 11 C 3.150479 4.010458 3.369996 1.448528 2.164230 12 H 4.075110 5.005622 4.127965 2.148703 2.446328 13 H 3.516700 4.196786 4.005902 2.142003 3.058102 14 C 2.205085 2.564671 2.429584 1.341013 2.089038 15 H 2.564661 2.668991 2.524024 2.109445 2.429188 16 H 2.429565 2.524014 3.036337 2.108332 3.049455 11 12 13 14 15 11 C 0.000000 12 H 1.079655 0.000000 13 H 1.079428 1.781790 0.000000 14 C 2.424582 3.356719 2.703585 0.000000 15 H 3.406842 4.249677 3.767166 1.074428 0.000000 16 H 2.706386 3.737321 2.554420 1.071533 1.812245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807800 4.0204343 2.4626671 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 231.6891746121 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=4687208. SCF Done: E(RHF) = -231.634836875 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. 26 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 2.50D-08. Inverted reduced A of dimension 317 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 -0.000269369 0.005135758 -0.001593052 2 1 0.000462283 0.000111723 0.000087610 3 6 -0.032020136 -0.004324974 -0.005687329 4 1 -0.000571254 0.000262519 0.000217864 5 1 0.000002306 -0.000127282 -0.000400342 6 6 0.032440617 -0.000875353 0.006270223 7 1 0.001563655 0.000065961 0.000308882 8 1 -0.000772209 -0.000256473 -0.000796133 9 6 0.000274512 0.005138433 0.001599361 10 1 -0.000462386 0.000112705 -0.000087121 11 6 0.032019364 -0.004365920 0.005686050 12 1 0.000572596 0.000261715 -0.000218873 13 1 -0.000002446 -0.000125289 0.000400243 14 6 -0.032445586 -0.000823640 -0.006273305 15 1 -0.001563447 0.000068951 -0.000309959 16 1 0.000771500 -0.000258833 0.000795881 ------------------------------------------------------------------- Cartesian Forces: Max 0.032445586 RMS 0.009580371 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.25708 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411984 0.025713 -0.280894 2 1 0 1.816306 0.007892 -1.277550 3 6 0 0.861395 -1.224001 0.238430 4 1 0 1.289600 -2.119800 -0.187879 5 1 0 0.846153 -1.286770 1.316955 6 6 0 1.093062 1.195569 0.275408 7 1 0 1.336982 2.129080 -0.196934 8 1 0 0.777239 1.265804 1.296475 9 6 0 -1.411951 0.027945 0.280859 10 1 0 -1.816328 0.010788 1.277505 11 6 0 -0.863370 -1.222677 -0.238399 12 1 0 -1.292981 -2.117758 0.188005 13 1 0 -0.848241 -1.285572 -1.316918 14 6 0 -1.091120 1.197292 -0.275415 15 1 0 -1.333558 2.131179 0.196949 16 1 0 -0.775168 1.267054 -1.296474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.461037 2.174307 0.000000 4 H 2.151012 2.447830 1.080534 0.000000 5 H 2.143805 3.057581 1.080458 1.776263 0.000000 6 C 1.334071 2.084547 2.430917 3.353346 2.703293 7 H 2.106378 2.428358 3.414510 4.249154 3.768396 8 H 2.104476 3.047558 2.706598 3.732042 2.553587 9 C 2.879267 3.584785 2.595626 3.482944 2.810872 10 H 3.584805 4.441209 3.126433 4.041478 2.962097 11 C 2.595673 3.126468 1.789465 2.332952 2.312078 12 H 3.482983 4.041523 2.332956 2.609793 2.557531 13 H 2.810949 2.962163 2.312089 2.557544 3.131815 14 C 2.763722 3.297283 3.152620 4.083943 3.529764 15 H 3.492753 4.074817 4.009586 5.009978 4.205702 16 H 2.712188 2.881247 3.352555 4.118620 3.997588 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.071100 1.813513 0.000000 9 C 2.763777 3.492805 2.712255 0.000000 10 H 3.297340 4.074861 2.881322 1.075694 0.000000 11 C 3.152703 4.009682 3.352608 1.461035 2.174288 12 H 4.083990 5.010042 4.118617 2.151003 2.447776 13 H 3.529904 4.205879 3.997691 2.143826 3.057577 14 C 2.252567 2.601935 2.442601 1.334072 2.084534 15 H 2.601923 2.699431 2.532448 2.106367 2.428318 16 H 2.442582 2.532440 3.022144 2.104487 3.047554 11 12 13 14 15 11 C 0.000000 12 H 1.080534 0.000000 13 H 1.080458 1.776266 0.000000 14 C 2.430945 3.353366 2.703394 0.000000 15 H 3.414522 4.249140 3.768490 1.074267 0.000000 16 H 2.706670 3.732125 2.553754 1.071099 1.813512 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): 4.5761845 4.0113607 2.4574359 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 231.6431467106 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=4687208. SCF Done: E(RHF) = -231.640988435 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. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-14 2.42D-08. Inverted reduced A of dimension 317 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 -0.000474638 0.003717725 -0.001853787 2 1 0.000580385 -0.000025927 0.000120015 3 6 -0.031416374 -0.003573310 -0.006012221 4 1 -0.000841172 0.000224719 0.000149682 5 1 -0.000371287 -0.000077534 -0.000466664 6 6 0.033108259 -0.000178721 0.006699817 7 1 0.002274203 0.000069876 0.000509322 8 1 -0.000469453 -0.000165044 -0.000741425 9 6 0.000478187 0.003719555 0.001859250 10 1 -0.000580669 -0.000024826 -0.000119607 11 6 0.031415696 -0.003614945 0.006011183 12 1 0.000842173 0.000223484 -0.000150618 13 1 0.000371381 -0.000076429 0.000466556 14 6 -0.033111612 -0.000125797 -0.006702440 15 1 -0.002274002 0.000073955 -0.000510270 16 1 0.000468923 -0.000166780 0.000741207 ------------------------------------------------------------------- Cartesian Forces: Max 0.033111612 RMS 0.009579608 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= -0.0033113213 Current lowest Hessian eigenvalue = 0.0004414970 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57129 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411577 0.028018 -0.282218 2 1 0 1.821704 0.007041 -1.276426 3 6 0 0.839512 -1.226218 0.234093 4 1 0 1.281836 -2.118550 -0.187017 5 1 0 0.841939 -1.287210 1.313689 6 6 0 1.116837 1.195510 0.280079 7 1 0 1.359102 2.129564 -0.191879 8 1 0 0.774012 1.264944 1.292134 9 6 0 -1.411542 0.030251 0.282187 10 1 0 -1.821729 0.009947 1.276384 11 6 0 -0.841487 -1.224924 -0.234063 12 1 0 -1.285210 -2.116520 0.187136 13 1 0 -0.844026 -1.286006 -1.313653 14 6 0 -1.114898 1.197271 -0.280088 15 1 0 -1.355676 2.131702 0.191886 16 1 0 -0.771945 1.266181 -1.292135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.472055 2.183414 0.000000 4 H 2.152592 2.448756 1.081314 0.000000 5 H 2.145048 3.056750 1.081320 1.771089 0.000000 6 C 1.328942 2.081346 2.437990 3.350880 2.703297 7 H 2.104141 2.428033 3.422383 4.248820 3.769422 8 H 2.101204 3.045895 2.707329 3.727440 2.553149 9 C 2.878986 3.589386 2.578424 3.477324 2.806756 10 H 3.589406 4.448758 3.113949 4.037841 2.962961 11 C 2.578465 3.113976 1.744973 2.304188 2.287650 12 H 3.477355 4.037875 2.304189 2.594171 2.545907 13 H 2.806824 2.963018 2.287661 2.545924 3.121764 14 C 2.783924 3.321590 3.155535 4.092391 3.541467 15 H 3.508269 4.094614 4.012015 5.016441 4.216268 16 H 2.705688 2.883174 3.337397 4.110438 3.989329 6 7 8 9 10 6 C 0.000000 7 H 1.074195 0.000000 8 H 1.070796 1.814440 0.000000 9 C 2.783978 3.508322 2.705755 0.000000 10 H 3.321649 4.094662 2.883251 1.075683 0.000000 11 C 3.155610 4.012102 3.337448 1.472053 2.183399 12 H 4.092433 5.016499 4.110440 2.152584 2.448709 13 H 3.541594 4.216428 3.989426 2.145066 3.056745 14 C 2.300963 2.645302 2.458545 1.328942 2.081335 15 H 2.645290 2.741770 2.548998 2.104132 2.428000 16 H 2.458526 2.548990 3.011383 2.101213 3.045892 11 12 13 14 15 11 C 0.000000 12 H 1.081315 0.000000 13 H 1.081320 1.771091 0.000000 14 C 2.438012 3.350898 2.703385 0.000000 15 H 3.422391 4.248809 3.769504 1.074195 0.000000 16 H 2.707389 3.727512 2.553295 1.070795 1.814438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718649 3.9982375 2.4508079 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 231.5796221621 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=4687208. SCF Done: E(RHF) = -231.646995067 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. 25 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= 2.64D-14 2.27D-08. Inverted reduced A of dimension 316 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 -0.000613174 0.002292728 -0.001910179 2 1 0.000656600 -0.000174135 0.000154337 3 6 -0.028282427 -0.002506303 -0.005712841 4 1 -0.001006104 0.000174906 0.000087866 5 1 -0.000642830 -0.000015255 -0.000472567 6 6 0.032124621 0.000228223 0.006663487 7 1 0.002897779 0.000030432 0.000682852 8 1 -0.000105093 -0.000039880 -0.000640051 9 6 0.000615040 0.002293905 0.001914890 10 1 -0.000657075 -0.000172955 -0.000153995 11 6 0.028282537 -0.002544483 0.005712009 12 1 0.001006801 0.000173401 -0.000088738 13 1 0.000643107 -0.000014826 0.000472467 14 6 -0.032126912 0.000279669 -0.006665721 15 1 -0.002897676 0.000035458 -0.000683683 16 1 0.000104805 -0.000040884 0.000639868 ------------------------------------------------------------------- Cartesian Forces: Max 0.032126912 RMS 0.008981950 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88547 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411098 0.029423 -0.283631 2 1 0 1.828044 0.004847 -1.274926 3 6 0 0.819111 -1.227738 0.229889 4 1 0 1.272545 -2.117506 -0.186491 5 1 0 0.835547 -1.287060 1.310141 6 6 0 1.141267 1.195685 0.284980 7 1 0 1.388051 2.129517 -0.185066 8 1 0 0.773999 1.265173 1.288219 9 6 0 -1.411062 0.031656 0.283603 10 1 0 -1.828074 0.007764 1.274887 11 6 0 -0.821086 -1.226471 -0.229859 12 1 0 -1.275915 -2.115490 0.186602 13 1 0 -0.837631 -1.285853 -1.310106 14 6 0 -1.139329 1.197486 -0.284991 15 1 0 -1.384626 2.131705 0.185065 16 1 0 -0.771932 1.266402 -1.288221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.481419 2.191273 0.000000 4 H 2.153587 2.449011 1.081972 0.000000 5 H 2.145808 3.055592 1.082004 1.766498 0.000000 6 C 1.325253 2.079198 2.445362 3.349143 2.703413 7 H 2.102533 2.428088 3.430312 4.248594 3.770133 8 H 2.098496 3.044527 2.708634 3.723686 2.553069 9 C 2.878601 3.594655 2.561763 3.470106 2.800008 10 H 3.594675 4.457439 3.102592 4.033143 2.961873 11 C 2.561797 3.102612 1.703413 2.275768 2.262676 12 H 3.470131 4.033169 2.275766 2.575627 2.531187 13 H 2.800068 2.961920 2.262688 2.531206 3.108894 14 C 2.805183 3.347785 3.159477 4.100733 3.552119 15 H 3.529212 4.120236 4.017999 5.025377 4.228820 16 H 2.702766 2.889910 3.325178 4.104210 3.981915 6 7 8 9 10 6 C 0.000000 7 H 1.074192 0.000000 8 H 1.070608 1.815136 0.000000 9 C 2.805236 3.529264 2.702833 0.000000 10 H 3.347844 4.120287 2.889989 1.075692 0.000000 11 C 3.159546 4.018078 3.325228 1.481418 2.191260 12 H 4.100772 5.025429 4.104215 2.153581 2.448970 13 H 3.552235 4.228964 3.982006 2.145825 3.055587 14 C 2.350743 2.695612 2.477982 1.325253 2.079189 15 H 2.695599 2.797274 2.574390 2.102525 2.428062 16 H 2.477962 2.574383 3.004655 2.098503 3.044525 11 12 13 14 15 11 C 0.000000 12 H 1.081972 0.000000 13 H 1.082004 1.766500 0.000000 14 C 2.445380 3.349158 2.703489 0.000000 15 H 3.430318 4.248586 3.770205 1.074192 0.000000 16 H 2.708683 3.723747 2.553195 1.070608 1.815135 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685374 3.9793173 2.4424004 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 231.4871442118 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=4687208. SCF Done: E(RHF) = -231.652568292 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= 2.43D-14 2.65D-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 -0.000568837 0.001136907 -0.001781914 2 1 0.000689084 -0.000303155 0.000185058 3 6 -0.023372701 -0.001370289 -0.004848582 4 1 -0.001016178 0.000129910 0.000054714 5 1 -0.000753622 0.000052160 -0.000416377 6 6 0.030161390 0.000307596 0.006254291 7 1 0.003349941 -0.000056494 0.000802210 8 1 0.000251461 0.000092059 -0.000518502 9 6 0.000569399 0.001137789 0.001785927 10 1 -0.000689714 -0.000301950 -0.000184771 11 6 0.023373832 -0.001402040 0.004847941 12 1 0.001016636 0.000128376 -0.000055516 13 1 0.000754045 0.000052198 0.000416285 14 6 -0.030163215 0.000355956 -0.006256186 15 1 -0.003350026 -0.000050800 -0.000802928 16 1 -0.000251494 0.000091778 0.000518349 ------------------------------------------------------------------- Cartesian Forces: Max 0.030163215 RMS 0.008010795 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19959 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410720 0.030081 -0.285055 2 1 0 1.835307 0.001262 -1.273011 3 6 0 0.801027 -1.228490 0.226133 4 1 0 1.262767 -2.116600 -0.186007 5 1 0 0.828024 -1.286170 1.306777 6 6 0 1.166659 1.195874 0.290046 7 1 0 1.424168 2.128549 -0.176631 8 1 0 0.777542 1.266673 1.284827 9 6 0 -1.410683 0.032315 0.285030 10 1 0 -1.835344 0.004192 1.272975 11 6 0 -0.803000 -1.227247 -0.226104 12 1 0 -1.266134 -2.114598 0.186110 13 1 0 -0.830103 -1.284964 -1.306743 14 6 0 -1.164723 1.197715 -0.290058 15 1 0 -1.420744 2.130798 0.176624 16 1 0 -0.775475 1.267902 -1.284830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.488972 2.197603 0.000000 4 H 2.154051 2.448411 1.082499 0.000000 5 H 2.146154 3.054080 1.082519 1.762674 0.000000 6 C 1.322641 2.077819 2.452613 3.347887 2.703509 7 H 2.101311 2.428257 3.438057 4.248227 3.770437 8 H 2.096331 3.043463 2.710576 3.720932 2.553437 9 C 2.878423 3.600682 2.546519 3.462232 2.791806 10 H 3.600702 4.467184 3.092868 4.027987 2.959680 11 C 2.546548 3.092881 1.666560 2.249434 2.239070 12 H 3.462252 4.028006 2.249431 2.556133 2.515489 13 H 2.791859 2.959717 2.239081 2.515507 3.095137 14 C 2.827773 3.376074 3.164980 4.109528 3.562388 15 H 3.555749 4.151895 4.027845 5.037174 4.243805 16 H 2.703923 2.901844 3.316676 4.100817 3.976295 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.070521 1.815714 0.000000 9 C 2.827824 3.555800 2.703990 0.000000 10 H 3.376134 4.151948 2.901925 1.075715 0.000000 11 C 3.165041 4.027915 3.316725 1.488971 2.197593 12 H 4.109563 5.037222 4.100827 2.154046 2.448377 13 H 3.562492 4.243933 3.976381 2.146168 3.054075 14 C 2.402471 2.753484 2.501481 1.322641 2.077812 15 H 2.753471 2.866761 2.609077 2.101305 2.428236 16 H 2.501461 2.609070 3.002499 2.096337 3.043461 11 12 13 14 15 11 C 0.000000 12 H 1.082499 0.000000 13 H 1.082519 1.762676 0.000000 14 C 2.452627 3.347901 2.703574 0.000000 15 H 3.438061 4.248221 3.770499 1.074236 0.000000 16 H 2.710615 3.720984 2.553544 1.070520 1.815712 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668890 3.9523632 2.4316264 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 231.3448967986 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=4687208. SCF Done: E(RHF) = -231.657543193 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. 25 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 2.72D-08. Inverted reduced A of dimension 316 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 -0.000245471 0.000336488 -0.001518337 2 1 0.000682612 -0.000393412 0.000204789 3 6 -0.017547325 -0.000352584 -0.003593452 4 1 -0.000875553 0.000099260 0.000058043 5 1 -0.000708983 0.000119095 -0.000314465 6 6 0.027674603 0.000152689 0.005582615 7 1 0.003578315 -0.000182329 0.000855217 8 1 0.000558417 0.000206831 -0.000395333 9 6 0.000245239 0.000337574 0.001521692 10 1 -0.000683333 -0.000392235 -0.000204547 11 6 0.017549387 -0.000376270 0.003592980 12 1 0.000875846 0.000097935 -0.000058762 13 1 0.000709515 0.000119007 0.000314383 14 6 -0.027676389 0.000197092 -0.005584208 15 1 -0.003578654 -0.000176331 -0.000855822 16 1 -0.000558228 0.000207190 0.000395207 ------------------------------------------------------------------- Cartesian Forces: Max 0.027676389 RMS 0.006882196 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51362 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410765 0.030145 -0.286399 2 1 0 1.843423 -0.003633 -1.270719 3 6 0 0.786164 -1.228447 0.223175 4 1 0 1.253788 -2.115718 -0.185174 5 1 0 0.820544 -1.284365 1.304064 6 6 0 1.193195 1.195892 0.295171 7 1 0 1.467135 2.126244 -0.166914 8 1 0 0.784957 1.269519 1.282047 9 6 0 -1.410729 0.032381 0.286377 10 1 0 -1.843469 -0.000690 1.270685 11 6 0 -0.788135 -1.227225 -0.223146 12 1 0 -1.257152 -2.113730 0.185269 13 1 0 -0.822616 -1.283159 -1.304031 14 6 0 -1.191261 1.197776 -0.295185 15 1 0 -1.463716 2.128565 0.166900 16 1 0 -0.782887 1.270754 -1.282052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.494606 2.202200 0.000000 4 H 2.153977 2.446830 1.082899 0.000000 5 H 2.146129 3.052223 1.082881 1.759738 0.000000 6 C 1.320804 2.076937 2.459325 3.346814 2.703407 7 H 2.100258 2.428241 3.445264 4.247364 3.770161 8 H 2.094685 3.042676 2.713125 3.719189 2.554227 9 C 2.879046 3.607679 2.533776 3.454901 2.783539 10 H 3.607700 4.477936 3.085391 4.023167 2.957347 11 C 2.533800 3.085398 1.636344 2.227176 2.218893 12 H 3.454917 4.023179 2.227174 2.538120 2.501274 13 H 2.783583 2.957374 2.218902 2.501290 3.082554 14 C 2.852012 3.406517 3.172611 4.119419 3.572951 15 H 3.587684 4.189294 4.041615 5.052002 4.261347 16 H 2.709712 2.919194 3.312648 4.101144 3.973364 6 7 8 9 10 6 C 0.000000 7 H 1.074300 0.000000 8 H 1.070516 1.816269 0.000000 9 C 2.852062 3.587734 2.709779 0.000000 10 H 3.406577 4.189348 2.919277 1.075742 0.000000 11 C 3.172667 4.041678 3.312695 1.494605 2.202192 12 H 4.119451 5.052045 4.101159 2.153974 2.446802 13 H 3.573043 4.261458 3.973444 2.146141 3.052218 14 C 2.456452 2.818790 2.529474 1.320805 2.076931 15 H 2.818778 2.949800 2.652930 2.100254 2.428225 16 H 2.529453 2.652921 3.005451 2.094689 3.042675 11 12 13 14 15 11 C 0.000000 12 H 1.082899 0.000000 13 H 1.082881 1.759740 0.000000 14 C 2.459335 3.346827 2.703462 0.000000 15 H 3.445267 4.247361 3.770213 1.074301 0.000000 16 H 2.713154 3.719232 2.554317 1.070515 1.816268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674842 3.9152573 2.4178563 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 231.1259690383 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=4687208. SCF Done: E(RHF) = -231.661874022 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= 2.09D-14 2.54D-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 0.000378488 -0.000130328 -0.001180356 2 1 0.000646853 -0.000436624 0.000207370 3 6 -0.011848903 0.000424494 -0.002233902 4 1 -0.000642345 0.000083105 0.000091291 5 1 -0.000564873 0.000179064 -0.000195646 6 6 0.024973516 -0.000099005 0.004760071 7 1 0.003565859 -0.000323663 0.000842200 8 1 0.000793805 0.000286371 -0.000281532 9 6 -0.000379056 -0.000128509 0.001183096 10 1 -0.000647592 -0.000435518 -0.000207167 11 6 0.011851618 0.000408883 0.002233567 12 1 0.000642539 0.000082137 -0.000091911 13 1 0.000565471 0.000179022 0.000195577 14 6 -0.024975454 -0.000058926 -0.004761389 15 1 -0.003566468 -0.000317748 -0.000842697 16 1 -0.000793458 0.000287245 0.000281428 ------------------------------------------------------------------- Cartesian Forces: Max 0.024975454 RMS 0.005807093 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 2.82754 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411670 0.029775 -0.287566 2 1 0 1.852225 -0.009581 -1.268196 3 6 0 0.775072 -1.227655 0.221260 4 1 0 1.246697 -2.114766 -0.183600 5 1 0 0.814067 -1.281522 1.302339 6 6 0 1.220735 1.195618 0.300187 7 1 0 1.515443 2.122335 -0.156524 8 1 0 0.796345 1.273573 1.279959 9 6 0 -1.411635 0.032013 0.287547 10 1 0 -1.852281 -0.006622 1.268165 11 6 0 -0.777039 -1.226447 -0.221232 12 1 0 -1.250059 -2.112789 0.183687 13 1 0 -0.816130 -1.280316 -1.302307 14 6 0 -1.218803 1.197547 -0.300202 15 1 0 -1.512032 2.124735 0.156504 16 1 0 -0.794270 1.274822 -1.279966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.498430 2.205095 0.000000 4 H 2.153388 2.444344 1.083193 0.000000 5 H 2.145793 3.050124 1.083122 1.757691 0.000000 6 C 1.319508 2.076321 2.465177 3.345649 2.702945 7 H 2.099226 2.427818 3.451566 4.245702 3.769145 8 H 2.093512 3.042115 2.716144 3.718288 2.555255 9 C 2.881287 3.615917 2.524450 3.449257 2.776496 10 H 3.615937 4.489599 3.080570 4.019398 2.955664 11 C 2.524469 3.080573 1.613955 2.210438 2.203615 12 H 3.449269 4.019404 2.210436 2.523627 2.490582 13 H 2.776533 2.955682 2.203623 2.490596 3.072739 14 C 2.878062 3.438805 3.182619 4.130823 3.584198 15 H 3.624099 4.231229 4.058763 5.069480 4.280918 16 H 2.720509 2.941728 3.313443 4.105711 3.973655 6 7 8 9 10 6 C 0.000000 7 H 1.074356 0.000000 8 H 1.070579 1.816862 0.000000 9 C 2.878109 3.624146 2.720575 0.000000 10 H 3.438865 4.231284 2.941812 1.075766 0.000000 11 C 3.182669 4.058818 3.313489 1.498429 2.205090 12 H 4.130853 5.069518 4.105731 2.153385 2.444320 13 H 3.584279 4.281015 3.973729 2.145803 3.050120 14 C 2.512332 2.889979 2.561934 1.319508 2.076317 15 H 2.889968 3.043616 2.704668 2.099223 2.427806 16 H 2.561913 2.704658 3.013847 2.093516 3.042114 11 12 13 14 15 11 C 0.000000 12 H 1.083193 0.000000 13 H 1.083122 1.757692 0.000000 14 C 2.465185 3.345660 2.702991 0.000000 15 H 3.451568 4.245701 3.769188 1.074357 0.000000 16 H 2.716166 3.718323 2.555329 1.070578 1.816860 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): 4.5706242 3.8672942 2.4008055 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 230.8108872542 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=4687208. SCF Done: E(RHF) = -231.665615745 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. 24 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= 1.94D-14 2.30D-08. Inverted reduced A of dimension 315 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 0.001198585 -0.000350512 -0.000831824 2 1 0.000594982 -0.000437650 0.000191786 3 6 -0.007268998 0.000924300 -0.001075122 4 1 -0.000405726 0.000075174 0.000137709 5 1 -0.000400373 0.000225003 -0.000091386 6 6 0.022283283 -0.000332603 0.003899407 7 1 0.003344368 -0.000444430 0.000773690 8 1 0.000948817 0.000322327 -0.000184362 9 6 -0.001199191 -0.000347600 0.000834004 10 1 -0.000595680 -0.000436638 -0.000191616 11 6 0.007272033 0.000915204 0.001074885 12 1 0.000405867 0.000074574 -0.000138219 13 1 0.000400994 0.000225054 0.000091332 14 6 -0.022285370 -0.000296837 -0.003900474 15 1 -0.003345201 -0.000438932 -0.000774084 16 1 -0.000948391 0.000323566 0.000184274 ------------------------------------------------------------------- Cartesian Forces: Max 0.022285370 RMS 0.004928767 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.14145 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413821 0.029112 -0.288482 2 1 0 1.861484 -0.016213 -1.265654 3 6 0 0.767464 -1.226228 0.220390 4 1 0 1.241795 -2.113722 -0.181044 5 1 0 0.808921 -1.277653 1.301658 6 6 0 1.248874 1.195021 0.304903 7 1 0 1.566616 2.116874 -0.146219 8 1 0 0.811411 1.278474 1.278584 9 6 0 -1.413787 0.031355 0.288466 10 1 0 -1.861550 -0.013238 1.265626 11 6 0 -0.769428 -1.225029 -0.220362 12 1 0 -1.245155 -2.111752 0.181124 13 1 0 -0.810974 -1.276445 -1.301627 14 6 0 -1.246945 1.196994 -0.304919 15 1 0 -1.563215 2.119358 0.146193 16 1 0 -0.809329 1.279743 -1.278591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.500869 2.206659 0.000000 4 H 2.152411 2.441298 1.083413 0.000000 5 H 2.145247 3.047985 1.083283 1.756359 0.000000 6 C 1.318581 2.075820 2.470090 3.344245 2.702072 7 H 2.098174 2.426962 3.456788 4.243190 3.767395 8 H 2.092725 3.041712 2.719419 3.717894 2.556232 9 C 2.885870 3.625597 2.518732 3.445855 2.771370 10 H 3.625618 4.502041 3.078243 4.016919 2.954904 11 C 2.518747 3.078242 1.598844 2.199168 2.193285 12 H 3.445865 4.016922 2.199166 2.513184 2.484058 13 H 2.771400 2.954913 2.193291 2.484069 3.066129 14 C 2.905839 3.472350 3.194652 4.143672 3.596047 15 H 3.663443 4.275809 4.078054 5.088628 4.301373 16 H 2.736200 2.968655 3.318601 4.114283 3.977020 6 7 8 9 10 6 C 0.000000 7 H 1.074376 0.000000 8 H 1.070698 1.817502 0.000000 9 C 2.905883 3.663488 2.736265 0.000000 10 H 3.472408 4.275863 2.968738 1.075789 0.000000 11 C 3.194697 4.078102 3.318647 1.500869 2.206656 12 H 4.143700 5.088663 4.114306 2.152409 2.441280 13 H 3.596117 4.301455 3.977088 2.145255 3.047981 14 C 2.569242 2.964370 2.598259 1.318581 2.075817 15 H 2.964361 3.143462 2.761927 2.098172 2.426953 16 H 2.598236 2.761914 3.027531 2.092727 3.041712 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083283 1.756360 0.000000 14 C 2.470095 3.344255 2.702110 0.000000 15 H 3.456789 4.243191 3.767430 1.074376 0.000000 16 H 2.719435 3.717923 2.556292 1.070697 1.817500 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): 4.5762692 3.8100100 2.3808244 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 230.4023835089 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=4687208. SCF Done: E(RHF) = -231.668868126 A.U. after 10 cycles Convg = 0.9556D-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. 23 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= 1.78D-14 2.05D-08. Inverted reduced A of dimension 314 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 0.002012370 -0.000437156 -0.000524939 2 1 0.000538824 -0.000412737 0.000164183 3 6 -0.004236313 0.001201950 -0.000272959 4 1 -0.000233976 0.000068621 0.000180498 5 1 -0.000274928 0.000253468 -0.000019192 6 6 0.019752383 -0.000498998 0.003098195 7 1 0.002993153 -0.000513912 0.000668362 8 1 0.001027492 0.000319802 -0.000109238 9 6 -0.002012902 -0.000433116 0.000526630 10 1 -0.000539451 -0.000411825 -0.000164041 11 6 0.004239423 0.001197098 0.000272787 12 1 0.000234087 0.000068292 -0.000180899 13 1 0.000275541 0.000253569 0.000019153 14 6 -0.019754534 -0.000467287 -0.003099039 15 1 -0.002994110 -0.000509030 -0.000668665 16 1 -0.001027057 0.000321260 0.000109164 ------------------------------------------------------------------- Cartesian Forces: Max 0.019754534 RMS 0.004260203 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45548 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417384 0.028244 -0.289122 2 1 0 1.871010 -0.023250 -1.263264 3 6 0 0.762393 -1.224281 0.220374 4 1 0 1.238557 -2.112636 -0.177446 5 1 0 0.804774 -1.272862 1.301854 6 6 0 1.277248 1.194125 0.309189 7 1 0 1.618339 2.110178 -0.136615 8 1 0 0.829579 1.283795 1.277845 9 6 0 -1.417351 0.030494 0.289108 10 1 0 -1.871086 -0.020260 1.263239 11 6 0 -0.764352 -1.223088 -0.220346 12 1 0 -1.241915 -2.110671 0.177520 13 1 0 -0.806817 -1.271652 -1.301823 14 6 0 -1.275322 1.196144 -0.309206 15 1 0 -1.614952 2.112746 0.136585 16 1 0 -0.827490 1.285090 -1.277854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.502472 2.207417 0.000000 4 H 2.151237 2.438141 1.083590 0.000000 5 H 2.144615 3.046017 1.083400 1.755482 0.000000 6 C 1.317912 2.075371 2.474198 3.342601 2.700860 7 H 2.097162 2.425839 3.461026 4.240054 3.765108 8 H 2.092202 3.041412 2.722720 3.717645 2.556890 9 C 2.893109 3.636766 2.516043 3.444493 2.768074 10 H 3.636786 4.515142 3.077734 4.015407 2.954781 11 C 2.516055 3.077729 1.589083 2.191981 2.186716 12 H 3.444501 4.015406 2.191980 2.505743 2.480925 13 H 2.768098 2.954784 2.186721 2.480934 3.062085 14 C 2.935143 3.506644 3.207990 4.157521 3.608089 15 H 3.704245 4.321340 4.098114 5.108325 4.321489 16 H 2.756214 2.998978 3.327065 4.126014 3.982750 6 7 8 9 10 6 C 0.000000 7 H 1.074354 0.000000 8 H 1.070862 1.818172 0.000000 9 C 2.935184 3.704287 2.756276 0.000000 10 H 3.506701 4.321393 2.999060 1.075816 0.000000 11 C 3.208030 4.098156 3.327109 1.502471 2.207415 12 H 4.157547 5.108356 4.126040 2.151236 2.438126 13 H 3.608150 4.321558 3.982812 2.144622 3.046013 14 C 2.626411 3.039494 2.637617 1.317912 2.075369 15 H 3.039486 3.244814 2.822298 2.097160 2.425833 16 H 2.637594 2.822282 3.045895 2.092204 3.041411 11 12 13 14 15 11 C 0.000000 12 H 1.083590 0.000000 13 H 1.083400 1.755482 0.000000 14 C 2.474201 3.342610 2.700890 0.000000 15 H 3.461027 4.240057 3.765136 1.074354 0.000000 16 H 2.722731 3.717668 2.556939 1.070861 1.818171 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): 4.5842025 3.7462607 2.3586891 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 229.9227391601 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=4687208. SCF Done: E(RHF) = -231.671719158 A.U. after 10 cycles Convg = 0.8824D-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. 24 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= 1.61D-14 1.88D-08. Inverted reduced A of dimension 315 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 0.002641223 -0.000475614 -0.000284175 2 1 0.000483546 -0.000379377 0.000133746 3 6 -0.002509326 0.001349248 0.000212488 4 1 -0.000139730 0.000060865 0.000212285 5 1 -0.000203485 0.000267333 0.000023444 6 6 0.017444640 -0.000605404 0.002408970 7 1 0.002599844 -0.000528897 0.000548588 8 1 0.001045201 0.000293407 -0.000057239 9 6 -0.002641696 -0.000470706 0.000285458 10 1 -0.000484100 -0.000378563 -0.000133629 11 6 0.002512396 0.001346705 -0.000212619 12 1 0.000139821 0.000060686 -0.000212589 13 1 0.000204071 0.000267418 -0.000023471 14 6 -0.017446778 -0.000577381 -0.002409622 15 1 -0.002600823 -0.000524685 -0.000548814 16 1 -0.001044804 0.000294963 0.000057177 ------------------------------------------------------------------- Cartesian Forces: Max 0.017446778 RMS 0.003736398 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76964 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422294 0.027198 -0.289502 2 1 0 1.880658 -0.030591 -1.261108 3 6 0 0.758864 -1.221873 0.221012 4 1 0 1.236199 -2.111568 -0.172815 5 1 0 0.801049 -1.267235 1.302732 6 6 0 1.305655 1.192968 0.312990 7 1 0 1.669184 2.102607 -0.128069 8 1 0 0.850252 1.289216 1.277620 9 6 0 -1.422262 0.029456 0.289490 10 1 0 -1.880745 -0.027584 1.261084 11 6 0 -0.760818 -1.220683 -0.220984 12 1 0 -1.239555 -2.109606 0.172883 13 1 0 -0.803079 -1.266024 -1.302702 14 6 0 -1.303733 1.195032 -0.313008 15 1 0 -1.665811 2.105257 0.128034 16 1 0 -0.848156 1.290542 -1.277629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.503642 2.207771 0.000000 4 H 2.150015 2.435195 1.083746 0.000000 5 H 2.143994 3.044358 1.083492 1.754848 0.000000 6 C 1.317430 2.074972 2.477679 3.340776 2.699410 7 H 2.096268 2.424671 3.464492 4.236596 3.762537 8 H 2.091839 3.041178 2.725864 3.717263 2.557047 9 C 2.902884 3.649280 2.515517 3.444579 2.766076 10 H 3.649299 4.528754 3.078248 4.014273 2.954739 11 C 2.515527 3.078241 1.582654 2.187252 2.182500 12 H 3.444586 4.014270 2.187251 2.499774 2.479962 13 H 2.766095 2.954737 2.182503 2.479969 3.059660 14 C 2.965740 3.541383 3.221942 4.171871 3.619873 15 H 3.745539 4.366808 4.117947 5.127747 4.340394 16 H 2.779816 3.031847 3.337764 4.139988 3.990033 6 7 8 9 10 6 C 0.000000 7 H 1.074304 0.000000 8 H 1.071058 1.818850 0.000000 9 C 2.965778 3.745577 2.779877 0.000000 10 H 3.541437 4.366859 3.031927 1.075851 0.000000 11 C 3.221978 4.117984 3.337806 1.503642 2.207770 12 H 4.171896 5.127774 4.140015 2.150015 2.435183 13 H 3.619925 4.340452 3.990089 2.143999 3.044354 14 C 2.683427 3.113861 2.679294 1.317430 2.074970 15 H 3.113855 3.344815 2.884102 2.096267 2.424667 16 H 2.679271 2.884084 3.068206 2.091841 3.041177 11 12 13 14 15 11 C 0.000000 12 H 1.083746 0.000000 13 H 1.083492 1.754848 0.000000 14 C 2.477681 3.340785 2.699434 0.000000 15 H 3.464492 4.236599 3.762559 1.074304 0.000000 16 H 2.725872 3.717282 2.557086 1.071058 1.818848 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): 4.5942545 3.6787843 2.3352095 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 229.3992576106 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=4687208. SCF Done: E(RHF) = -231.674229717 A.U. after 10 cycles Convg = 0.8189D-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 1.82D-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. 24 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= 1.46D-14 1.91D-08. Inverted reduced A of dimension 315 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 0.003011374 -0.000502450 -0.000108688 2 1 0.000428781 -0.000347317 0.000106413 3 6 -0.001601589 0.001429895 0.000500886 4 1 -0.000098669 0.000053105 0.000234684 5 1 -0.000171934 0.000272749 0.000047620 6 6 0.015368127 -0.000673012 0.001840092 7 1 0.002223045 -0.000507791 0.000432544 8 1 0.001021365 0.000257600 -0.000024363 9 6 -0.003011837 -0.000497061 0.000109639 10 1 -0.000429273 -0.000346599 -0.000106316 11 6 0.001604583 0.001428455 -0.000500988 12 1 0.000098746 0.000052990 -0.000234906 13 1 0.000172489 0.000272779 -0.000047637 14 6 -0.015370208 -0.000648304 -0.001840584 15 1 -0.002223978 -0.000504208 -0.000432706 16 1 -0.001021023 0.000259167 0.000024310 ------------------------------------------------------------------- Cartesian Forces: Max 0.015370208 RMS 0.003299096 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08389 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428340 0.025964 -0.289652 2 1 0 1.890271 -0.038245 -1.259209 3 6 0 0.756180 -1.219022 0.222195 4 1 0 1.234138 -2.110544 -0.167116 5 1 0 0.797243 -1.260778 1.304183 6 6 0 1.334001 1.191570 0.316297 7 1 0 1.718512 2.094425 -0.120740 8 1 0 0.872952 1.294561 1.277785 9 6 0 -1.428310 0.028234 0.289642 10 1 0 -1.890368 -0.035222 1.259188 11 6 0 -0.758128 -1.217834 -0.222167 12 1 0 -1.237494 -2.108584 0.167180 13 1 0 -0.799261 -1.259567 -1.304154 14 6 0 -1.332083 1.193681 -0.316317 15 1 0 -1.715155 2.097155 0.120702 16 1 0 -0.870849 1.295922 -1.277796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.504585 2.207929 0.000000 4 H 2.148813 2.432612 1.083891 0.000000 5 H 2.143432 3.043070 1.083572 1.754338 0.000000 6 C 1.317085 2.074633 2.480663 3.338806 2.697785 7 H 2.095533 2.423612 3.467364 4.233029 3.759858 8 H 2.091567 3.040995 2.728737 3.716576 2.556597 9 C 2.914796 3.662831 2.516385 3.445523 2.764766 10 H 3.662850 4.542638 3.079116 4.012959 2.954194 11 C 2.516393 3.079107 1.578160 2.183824 2.179625 12 H 3.445528 4.012954 2.183823 2.494138 2.480263 13 H 2.764780 2.954188 2.179628 2.480268 3.058144 14 C 2.997367 3.576346 3.236043 4.186366 3.631036 15 H 3.786791 4.411710 4.137007 5.146446 4.357578 16 H 2.806331 3.066615 3.349946 4.155550 3.998232 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.071276 1.819513 0.000000 9 C 2.997403 3.786825 2.806389 0.000000 10 H 3.576398 4.411758 3.066693 1.075892 0.000000 11 C 3.236075 4.137039 3.349986 1.504585 2.207929 12 H 4.186388 5.146470 4.155577 2.148813 2.432603 13 H 3.631080 4.357627 3.998284 2.143436 3.043066 14 C 2.740112 3.186804 2.722778 1.317085 2.074632 15 H 3.186800 3.442146 2.946404 2.095533 2.423609 16 H 2.722754 2.946383 3.093839 2.091568 3.040995 11 12 13 14 15 11 C 0.000000 12 H 1.083891 0.000000 13 H 1.083572 1.754338 0.000000 14 C 2.480664 3.338813 2.697804 0.000000 15 H 3.467364 4.233033 3.759875 1.074242 0.000000 16 H 2.728741 3.716591 2.556628 1.071276 1.819512 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): 4.6063435 3.6096217 2.3110396 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 228.8547174289 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=4687208. SCF Done: E(RHF) = -231.676443208 A.U. after 10 cycles Convg = 0.7650D-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= 1.31D-14 1.85D-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 0.003137836 -0.000523309 0.000014066 2 1 0.000372838 -0.000318779 0.000083601 3 6 -0.001126630 0.001468213 0.000689548 4 1 -0.000083139 0.000046968 0.000252036 5 1 -0.000162136 0.000274673 0.000062264 6 6 0.013511003 -0.000714686 0.001379325 7 1 0.001888169 -0.000470137 0.000329725 8 1 0.000973114 0.000221390 -0.000004704 9 6 -0.003138324 -0.000517811 -0.000013375 10 1 -0.000373280 -0.000318157 -0.000083522 11 6 0.001129531 0.001467261 -0.000689628 12 1 0.000083208 0.000046875 -0.000252194 13 1 0.000162664 0.000274636 -0.000062275 14 6 -0.013512999 -0.000692943 -0.001379688 15 1 -0.001889024 -0.000467105 -0.000329837 16 1 -0.000972830 0.000222913 0.000004658 ------------------------------------------------------------------- Cartesian Forces: Max 0.013512999 RMS 0.002917697 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39817 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435257 0.024533 -0.289602 2 1 0 1.899632 -0.046246 -1.257585 3 6 0 0.753934 -1.215740 0.223898 4 1 0 1.232089 -2.109564 -0.160244 5 1 0 0.793009 -1.253431 1.306182 6 6 0 1.362242 1.189947 0.319123 7 1 0 1.766136 2.085788 -0.114691 8 1 0 0.897349 1.299764 1.278258 9 6 0 -1.435228 0.026815 0.289594 10 1 0 -1.899740 -0.043207 1.257565 11 6 0 -0.755876 -1.214554 -0.223871 12 1 0 -1.235443 -2.107607 0.160304 13 1 0 -0.795013 -1.252222 -1.306153 14 6 0 -1.360328 1.192103 -0.319144 15 1 0 -1.762796 2.088596 0.114651 16 1 0 -0.895240 1.301164 -1.278269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.505378 2.207970 0.000000 4 H 2.147646 2.430443 1.084029 0.000000 5 H 2.142943 3.042172 1.083644 1.753898 0.000000 6 C 1.316840 2.074360 2.483231 3.336691 2.695999 7 H 2.094958 2.422725 3.469767 4.229452 3.757159 8 H 2.091349 3.040857 2.731300 3.715488 2.555479 9 C 2.928337 3.677008 2.518072 3.446890 2.763607 10 H 3.677027 4.556448 3.079819 4.011031 2.952610 11 C 2.518079 3.079810 1.574809 2.181077 2.177526 12 H 3.446894 4.011024 2.181076 2.488267 2.481385 13 H 2.763618 2.952601 2.177528 2.481389 3.057141 14 C 3.029751 3.611304 3.250032 4.200819 3.641316 15 H 3.827704 4.455778 4.155057 5.164247 4.372760 16 H 2.835219 3.102781 3.363196 4.172358 4.006935 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.071505 1.820146 0.000000 9 C 3.029784 3.827735 2.835273 0.000000 10 H 3.611353 4.455823 3.102855 1.075939 0.000000 11 C 3.250060 4.155084 3.363233 1.505378 2.207970 12 H 4.200840 5.164268 4.172385 2.147646 2.430436 13 H 3.641355 4.372800 4.006981 2.142946 3.042168 14 C 2.796386 3.258106 2.767741 1.316840 2.074360 15 H 3.258104 3.536378 3.008756 2.094957 2.422724 16 H 2.767717 3.008733 3.122372 2.091350 3.040856 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.083644 1.753898 0.000000 14 C 2.483231 3.336698 2.696014 0.000000 15 H 3.469767 4.229456 3.757173 1.074177 0.000000 16 H 2.731302 3.715501 2.555504 1.071505 1.820145 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): 4.6204006 3.5401633 2.2866549 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 228.3051232882 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=4687208. SCF Done: E(RHF) = -231.678394448 A.U. after 10 cycles Convg = 0.7203D-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= 6.58D-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= 1.22D-14 1.86D-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 0.003075499 -0.000534301 0.000098706 2 1 0.000315127 -0.000292783 0.000064580 3 6 -0.000865126 0.001469835 0.000830126 4 1 -0.000076440 0.000042968 0.000267140 5 1 -0.000162171 0.000275262 0.000071814 6 6 0.011857420 -0.000735925 0.001009921 7 1 0.001600097 -0.000427710 0.000242646 8 1 0.000912972 0.000188647 0.000006781 9 6 -0.003076020 -0.000528982 -0.000098213 10 1 -0.000315528 -0.000292257 -0.000064516 11 6 0.000867909 0.001469088 -0.000830189 12 1 0.000076504 0.000042882 -0.000267252 13 1 0.000162676 0.000275162 -0.000071821 14 6 -0.011859312 -0.000716830 -0.001010185 15 1 -0.001600867 -0.000425148 -0.000242719 16 1 -0.000912739 0.000190094 -0.000006820 ------------------------------------------------------------------- Cartesian Forces: Max 0.011859312 RMS 0.002578499 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.71246 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442775 0.022901 -0.289376 2 1 0 1.908475 -0.054607 -1.256261 3 6 0 0.751898 -1.212048 0.226151 4 1 0 1.229963 -2.108616 -0.152043 5 1 0 0.788114 -1.245103 1.308753 6 6 0 1.390352 1.188109 0.321487 7 1 0 1.812062 2.076784 -0.109950 8 1 0 0.923249 1.304815 1.278992 9 6 0 -1.442748 0.025196 0.289368 10 1 0 -1.908595 -0.051554 1.256243 11 6 0 -0.753833 -1.210864 -0.226124 12 1 0 -1.233316 -2.106661 0.152101 13 1 0 -0.790103 -1.243897 -1.308724 14 6 0 -1.388443 1.190311 -0.321508 15 1 0 -1.808739 2.079665 0.109908 16 1 0 -0.921134 1.306257 -1.279005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.506048 2.207914 0.000000 4 H 2.146512 2.428709 1.084163 0.000000 5 H 2.142529 3.041675 1.083712 1.753513 0.000000 6 C 1.316667 2.074147 2.485452 3.334419 2.694050 7 H 2.094517 2.422015 3.471791 4.225895 3.754480 8 H 2.091170 3.040758 2.733576 3.713953 2.553670 9 C 2.942990 3.691346 2.520167 3.448388 2.762163 10 H 3.691363 4.569760 3.079945 4.008157 2.949501 11 C 2.520172 3.079935 1.572190 2.178737 2.175918 12 H 3.448391 4.008149 2.178736 2.481986 2.483205 13 H 2.762172 2.949489 2.175919 2.483208 3.056462 14 C 3.062625 3.645991 3.263789 4.215173 3.650532 15 H 3.868080 4.498801 4.172020 5.181122 4.385767 16 H 2.866083 3.139929 3.377335 4.190300 4.015900 6 7 8 9 10 6 C 0.000000 7 H 1.074114 0.000000 8 H 1.071738 1.820738 0.000000 9 C 3.062655 3.868108 2.866134 0.000000 10 H 3.646037 4.498844 3.139999 1.075988 0.000000 11 C 3.263814 4.172044 3.377369 1.506048 2.207915 12 H 4.215192 5.181140 4.190326 2.146513 2.428703 13 H 3.650566 4.385801 4.015942 2.142531 3.041671 14 C 2.852218 3.327736 2.814006 1.316667 2.074146 15 H 3.327735 3.627471 3.070978 2.094517 2.422014 16 H 2.813983 3.070954 3.153585 2.091170 3.040758 11 12 13 14 15 11 C 0.000000 12 H 1.084163 0.000000 13 H 1.083712 1.753513 0.000000 14 C 2.485451 3.334425 2.694063 0.000000 15 H 3.471790 4.225899 3.754491 1.074114 0.000000 16 H 2.733578 3.713964 2.553691 1.071738 1.820737 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): 4.6363168 3.4713493 2.2623908 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 227.7609437399 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=4687208. SCF Done: E(RHF) = -231.680113421 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= 7.25D-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. 25 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 1.87D-08. Inverted reduced A of dimension 316 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 0.002884773 -0.000532297 0.000157757 2 1 0.000256507 -0.000268017 0.000048489 3 6 -0.000711223 0.001438334 0.000942463 4 1 -0.000071713 0.000040978 0.000280525 5 1 -0.000165827 0.000274675 0.000077699 6 6 0.010390731 -0.000740472 0.000716349 7 1 0.001355109 -0.000385775 0.000170416 8 1 0.000848944 0.000160208 0.000013435 9 6 -0.002885322 -0.000527353 -0.000157408 10 1 -0.000256872 -0.000267588 -0.000048438 11 6 0.000713860 0.001437668 -0.000942514 12 1 0.000071777 0.000040893 -0.000280602 13 1 0.000166313 0.000274522 -0.000077702 14 6 -0.010392508 -0.000723734 -0.000716539 15 1 -0.001355795 -0.000383609 -0.000170461 16 1 -0.000848754 0.000161565 -0.000013469 ------------------------------------------------------------------- Cartesian Forces: Max 0.010392508 RMS 0.002275077 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02677 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450643 0.021075 -0.288986 2 1 0 1.916505 -0.063315 -1.255276 3 6 0 0.749938 -1.207979 0.228996 4 1 0 1.227766 -2.107685 -0.142354 5 1 0 0.782391 -1.235709 1.311930 6 6 0 1.418316 1.186068 0.323411 7 1 0 1.856349 2.067464 -0.106538 8 1 0 0.950551 1.309727 1.279981 9 6 0 -1.450618 0.023382 0.288979 10 1 0 -1.916637 -0.060248 1.255259 11 6 0 -0.751865 -1.206797 -0.228969 12 1 0 -1.231117 -2.105734 0.142410 13 1 0 -0.784364 -1.234509 -1.311902 14 6 0 -1.416412 1.188315 -0.323433 15 1 0 -1.853042 2.070416 0.106495 16 1 0 -0.948430 1.311211 -1.279994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.506608 2.207759 0.000000 4 H 2.145412 2.427428 1.084293 0.000000 5 H 2.142195 3.041590 1.083775 1.753182 0.000000 6 C 1.316543 2.073983 2.487390 3.331975 2.691946 7 H 2.094181 2.421454 3.473508 4.222354 3.751851 8 H 2.091022 3.040697 2.735627 3.711952 2.551184 9 C 2.958271 3.705369 2.522359 3.449817 2.760085 10 H 3.705386 4.582115 3.079143 4.004072 2.944431 11 C 2.522363 3.079133 1.570078 2.176704 2.174660 12 H 3.449820 4.004064 2.176703 2.475318 2.485747 13 H 2.760092 2.944418 2.174662 2.485748 3.056014 14 C 3.095746 3.680115 3.277266 4.229430 3.658556 15 H 3.907755 4.540564 4.187886 5.197099 4.396481 16 H 2.898638 3.177702 3.392319 4.209383 4.024999 6 7 8 9 10 6 C 0.000000 7 H 1.074052 0.000000 8 H 1.071970 1.821282 0.000000 9 C 3.095773 3.907779 2.898686 0.000000 10 H 3.680157 4.540603 3.177768 1.076041 0.000000 11 C 3.277288 4.187906 3.392350 1.506608 2.207759 12 H 4.229446 5.197115 4.209407 2.145413 2.427423 13 H 3.658585 4.396509 4.025037 2.142196 3.041586 14 C 2.907592 3.395719 2.861501 1.316543 2.073982 15 H 3.395719 3.715505 3.133026 2.094181 2.421453 16 H 2.861478 3.133002 3.187413 2.091022 3.040696 11 12 13 14 15 11 C 0.000000 12 H 1.084293 0.000000 13 H 1.083775 1.753181 0.000000 14 C 2.487390 3.331981 2.691956 0.000000 15 H 3.473508 4.222358 3.751860 1.074052 0.000000 16 H 2.735628 3.711962 2.551201 1.071970 1.821282 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): 4.6539460 3.4038343 2.2384893 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 227.2290653018 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=4687208. SCF Done: E(RHF) = -231.681626748 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= 1.11D-14 1.93D-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 0.002617372 -0.000516848 0.000200165 2 1 0.000198819 -0.000243683 0.000035028 3 6 -0.000615403 0.001379903 0.001030876 4 1 -0.000067211 0.000040806 0.000291353 5 1 -0.000169905 0.000272299 0.000079986 6 6 0.009093835 -0.000732544 0.000485682 7 1 0.001147381 -0.000346323 0.000111298 8 1 0.000785487 0.000135582 0.000017061 9 6 -0.002617932 -0.000512391 -0.000199916 10 1 -0.000199150 -0.000243349 -0.000034986 11 6 0.000617869 0.001379265 -0.001030921 12 1 0.000067275 0.000040724 -0.000291406 13 1 0.000170375 0.000272107 -0.000079989 14 6 -0.009095491 -0.000717900 -0.000485818 15 1 -0.001147988 -0.000344491 -0.000111323 16 1 -0.000785333 0.000136843 -0.000017090 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095491 RMS 0.002003781 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34107 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458642 0.019067 -0.288437 2 1 0 1.923436 -0.072326 -1.254666 3 6 0 0.747963 -1.203570 0.232472 4 1 0 1.225528 -2.106755 -0.131056 5 1 0 0.775727 -1.225193 1.315736 6 6 0 1.446119 1.183834 0.324924 7 1 0 1.899061 2.057864 -0.104465 8 1 0 0.979211 1.314504 1.281235 9 6 0 -1.458619 0.021388 0.288431 10 1 0 -1.923580 -0.069248 1.254651 11 6 0 -0.749882 -1.202390 -0.232445 12 1 0 -1.228878 -2.104806 0.131110 13 1 0 -0.777682 -1.224001 -1.315708 14 6 0 -1.444219 1.186125 -0.324945 15 1 0 -1.895772 2.060884 0.104422 16 1 0 -0.977085 1.316035 -1.281249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.507068 2.207494 0.000000 4 H 2.144349 2.426618 1.084419 0.000000 5 H 2.141945 3.041925 1.083836 1.752906 0.000000 6 C 1.316453 2.073855 2.489109 3.329347 2.689711 7 H 2.093921 2.421005 3.474983 4.218816 3.749309 8 H 2.090905 3.040667 2.737531 3.709481 2.548069 9 C 2.973751 3.718633 2.524412 3.451030 2.757104 10 H 3.718649 4.593061 3.077121 3.998562 2.937039 11 C 2.524415 3.077111 1.568339 2.174949 2.173676 12 H 3.451032 3.998554 2.174948 2.468368 2.489076 13 H 2.757109 2.937026 2.173677 2.489077 3.055746 14 C 3.128891 3.713379 3.290443 4.243607 3.665304 15 H 3.946574 4.580836 4.202665 5.212215 4.404826 16 H 2.932672 3.215785 3.408159 4.229650 4.034170 6 7 8 9 10 6 C 0.000000 7 H 1.073993 0.000000 8 H 1.072198 1.821778 0.000000 9 C 3.128916 3.946596 2.932716 0.000000 10 H 3.713418 4.580872 3.215847 1.076097 0.000000 11 C 3.290462 4.202682 3.408188 1.507068 2.207494 12 H 4.243621 5.212228 4.229672 2.144349 2.426614 13 H 3.665328 4.404850 4.034204 2.141947 3.041921 14 C 2.962497 3.462090 2.910208 1.316453 2.073854 15 H 3.462091 3.800579 3.194918 2.093921 2.421005 16 H 2.910186 3.194894 3.223883 2.090905 3.040667 11 12 13 14 15 11 C 0.000000 12 H 1.084419 0.000000 13 H 1.083836 1.752906 0.000000 14 C 2.489108 3.329352 2.689719 0.000000 15 H 3.474982 4.218820 3.749316 1.073993 0.000000 16 H 2.737531 3.709490 2.548084 1.072198 1.821777 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): 4.6731319 3.3380833 2.2151309 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 226.7142471811 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=4687208. SCF Done: E(RHF) = -231.682958336 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 8.80D-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= 1.06D-14 1.89D-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 0.002313521 -0.000489110 0.000231245 2 1 0.000144297 -0.000219451 0.000024367 3 6 -0.000552434 0.001302092 0.001093687 4 1 -0.000063024 0.000042328 0.000298354 5 1 -0.000172519 0.000267459 0.000078374 6 6 0.007949724 -0.000716474 0.000307644 7 1 0.000971395 -0.000310106 0.000063823 8 1 0.000724617 0.000113892 0.000018395 9 6 -0.002314073 -0.000485189 -0.000231065 10 1 -0.000144595 -0.000219205 -0.000024333 11 6 0.000554711 0.001301461 -0.001093729 12 1 0.000063091 0.000042247 -0.000298392 13 1 0.000172971 0.000267240 -0.000078376 14 6 -0.007951260 -0.000703683 -0.000307741 15 1 -0.000971931 -0.000308556 -0.000063836 16 1 -0.000724493 0.000115056 -0.000018420 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951260 RMS 0.001761924 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65538 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466585 0.016901 -0.287731 2 1 0 1.929026 -0.081573 -1.254458 3 6 0 0.745912 -1.198856 0.236595 4 1 0 1.223277 -2.105801 -0.118092 5 1 0 0.768063 -1.213541 1.320163 6 6 0 1.473743 1.181410 0.326058 7 1 0 1.940263 2.048009 -0.103719 8 1 0 1.009197 1.319139 1.282776 9 6 0 -1.466565 0.019235 0.287726 10 1 0 -1.929182 -0.078485 1.254445 11 6 0 -0.747823 -1.197679 -0.236568 12 1 0 -1.226625 -2.103855 0.118145 13 1 0 -0.769998 -1.212360 -1.320135 14 6 0 -1.471849 1.183746 -0.326080 15 1 0 -1.936991 2.051096 0.103675 16 1 0 -1.007065 1.320718 -1.282792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.507432 2.207107 0.000000 4 H 2.143325 2.426295 1.084541 0.000000 5 H 2.141785 3.042673 1.083893 1.752691 0.000000 6 C 1.316385 2.073750 2.490665 3.326524 2.687382 7 H 2.093713 2.420630 3.476266 4.215260 3.746893 8 H 2.090818 3.040664 2.739363 3.706545 2.544408 9 C 2.989067 3.730755 2.526146 3.451915 2.753039 10 H 3.730769 4.602214 3.073659 3.991474 2.927081 11 C 2.526148 3.073648 1.566886 2.173467 2.172918 12 H 3.451916 3.991466 2.173467 2.461266 2.493248 13 H 2.753043 2.927067 2.172919 2.493249 3.055619 14 C 3.161865 3.745513 3.303311 4.257708 3.670736 15 H 3.984404 4.619404 4.216376 5.226497 4.410784 16 H 2.968001 3.253898 3.424868 4.251115 4.043380 6 7 8 9 10 6 C 0.000000 7 H 1.073938 0.000000 8 H 1.072419 1.822225 0.000000 9 C 3.161887 3.984423 2.968042 0.000000 10 H 3.745550 4.619437 3.253955 1.076155 0.000000 11 C 3.303327 4.216391 3.424894 1.507433 2.207107 12 H 4.257721 5.226508 4.251136 2.143325 2.426291 13 H 3.670758 4.410804 4.043410 2.141786 3.042670 14 C 3.016919 3.526883 2.960125 1.316385 2.073750 15 H 3.526885 3.882799 3.256696 2.093713 2.420630 16 H 2.960104 3.256672 3.263044 2.090818 3.040664 11 12 13 14 15 11 C 0.000000 12 H 1.084541 0.000000 13 H 1.083893 1.752690 0.000000 14 C 2.490664 3.326529 2.687390 0.000000 15 H 3.476265 4.215264 3.746899 1.073938 0.000000 16 H 2.739363 3.706553 2.544421 1.072419 1.822225 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): 4.6937348 3.2744148 2.1924482 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 226.2198462366 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=4687208. SCF Done: E(RHF) = -231.684129628 A.U. after 10 cycles Convg = 0.5585D-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= 1.02D-14 1.83D-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 0.002003097 -0.000450761 0.000253528 2 1 0.000095094 -0.000195261 0.000016830 3 6 -0.000507571 0.001211954 0.001127630 4 1 -0.000059599 0.000045372 0.000300319 5 1 -0.000172404 0.000259634 0.000072691 6 6 0.006942047 -0.000695871 0.000174174 7 1 0.000822434 -0.000277441 0.000026986 8 1 0.000666856 0.000094303 0.000017631 9 6 -0.002003622 -0.000447380 -0.000253392 10 1 -0.000095358 -0.000195095 -0.000016802 11 6 0.000509653 0.001211326 -0.001127670 12 1 0.000059671 0.000045292 -0.000300346 13 1 0.000172837 0.000259400 -0.000072693 14 6 -0.006943470 -0.000684717 -0.000174243 15 1 -0.000822907 -0.000276128 -0.000026990 16 1 -0.000666758 0.000095373 -0.000017651 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943470 RMS 0.001547043 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96968 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474328 0.014606 -0.286868 2 1 0 1.933113 -0.090964 -1.254657 3 6 0 0.743746 -1.193874 0.241347 4 1 0 1.221023 -2.104791 -0.103502 5 1 0 0.759405 -1.200791 1.325160 6 6 0 1.501175 1.178798 0.326857 7 1 0 1.980031 2.037919 -0.104236 8 1 0 1.040462 1.323599 1.284622 9 6 0 -1.474311 0.016953 0.286863 10 1 0 -1.933282 -0.087869 1.254645 11 6 0 -0.745649 -1.192700 -0.241320 12 1 0 -1.224370 -2.102848 0.103554 13 1 0 -0.761319 -1.199622 -1.325133 14 6 0 -1.499286 1.181178 -0.326880 15 1 0 -1.976776 2.041069 0.104192 16 1 0 -1.038325 1.325228 -1.284638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.507709 2.206588 0.000000 4 H 2.142342 2.426464 1.084658 0.000000 5 H 2.141714 3.043807 1.083948 1.752535 0.000000 6 C 1.316329 2.073657 2.492104 3.323500 2.685009 7 H 2.093534 2.420292 3.477400 4.211667 3.744641 8 H 2.090761 3.040683 2.741192 3.703153 2.540311 9 C 3.003938 3.741453 2.527440 3.452392 2.747808 10 H 3.741467 4.609297 3.068632 3.982735 2.914470 11 C 2.527442 3.068622 1.565652 2.172258 2.172351 12 H 3.452393 3.982727 2.172257 2.454144 2.498278 13 H 2.747810 2.914456 2.172352 2.498278 3.055594 14 C 3.194506 3.776305 3.315863 4.271717 3.674873 15 H 4.021144 4.656100 4.229056 5.239963 4.414420 16 H 3.004447 3.291800 3.442425 4.273730 4.052611 6 7 8 9 10 6 C 0.000000 7 H 1.073887 0.000000 8 H 1.072631 1.822627 0.000000 9 C 3.194526 4.021161 3.004485 0.000000 10 H 3.776338 4.656130 3.291853 1.076218 0.000000 11 C 3.315877 4.229068 3.442448 1.507709 2.206589 12 H 4.271728 5.239973 4.273748 2.142342 2.426460 13 H 3.674892 4.414437 4.052638 2.141715 3.043804 14 C 3.070853 3.590155 3.011235 1.316329 2.073657 15 H 3.590158 3.962294 3.318419 2.093534 2.420292 16 H 3.011215 3.318396 3.304914 2.090761 3.040683 11 12 13 14 15 11 C 0.000000 12 H 1.084657 0.000000 13 H 1.083948 1.752535 0.000000 14 C 2.492104 3.323504 2.685016 0.000000 15 H 3.477400 4.211670 3.744647 1.073887 0.000000 16 H 2.741192 3.703161 2.540323 1.072631 1.822626 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): 4.7156485 3.2130122 2.1705266 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 225.7479988063 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=4687208. SCF Done: E(RHF) = -231.685159608 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. 22 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= 9.99D-15 1.73D-08. Inverted reduced A of dimension 313 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 0.001707221 -0.000403537 0.000267886 2 1 0.000052938 -0.000171194 0.000012588 3 6 -0.000471243 0.001115164 0.001129902 4 1 -0.000057210 0.000049606 0.000296297 5 1 -0.000168721 0.000248487 0.000063158 6 6 0.006055321 -0.000673220 0.000078812 7 1 0.000696477 -0.000248412 0.000000021 8 1 0.000611937 0.000076189 0.000014862 9 6 -0.001707702 -0.000400665 -0.000267780 10 1 -0.000053169 -0.000171096 -0.000012565 11 6 0.000473129 0.001114543 -0.001129942 12 1 0.000057289 0.000049526 -0.000296318 13 1 0.000169130 0.000248248 -0.000063159 14 6 -0.006056640 -0.000663507 -0.000078862 15 1 -0.000696895 -0.000247300 -0.000000021 16 1 -0.000611861 0.000077169 -0.000014879 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056640 RMS 0.001356568 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.28398 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481776 0.012220 -0.285853 2 1 0 1.935641 -0.100390 -1.255241 3 6 0 0.741446 -1.188657 0.246667 4 1 0 1.218759 -2.103683 -0.087431 5 1 0 0.749835 -1.187037 1.330633 6 6 0 1.528405 1.175990 0.327381 7 1 0 2.018468 2.027603 -0.105893 8 1 0 1.072929 1.327829 1.286783 9 6 0 -1.481762 0.014580 0.285849 10 1 0 -1.935823 -0.097290 1.255230 11 6 0 -0.743340 -1.187485 -0.246640 12 1 0 -1.222105 -2.101744 0.087482 13 1 0 -0.751726 -1.185882 -1.330606 14 6 0 -1.526522 1.178413 -0.327403 15 1 0 -2.015231 2.030815 0.105849 16 1 0 -1.070788 1.329510 -1.286800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.507903 2.205935 0.000000 4 H 2.141400 2.427114 1.084768 0.000000 5 H 2.141724 3.045272 1.084000 1.752436 0.000000 6 C 1.316279 2.073566 2.493466 3.320271 2.682645 7 H 2.093368 2.419962 3.478420 4.208016 3.742586 8 H 2.090733 3.040718 2.743068 3.699324 2.535915 9 C 3.018180 3.750576 2.528235 3.452418 2.741438 10 H 3.750589 4.614186 3.062034 3.972372 2.899309 11 C 2.528236 3.062024 1.564591 2.171313 2.171949 12 H 3.452419 3.972364 2.171313 2.447124 2.504128 13 H 2.741440 2.899296 2.171949 2.504128 3.055631 14 C 3.226700 3.805626 3.328101 4.285593 3.677804 15 H 4.056749 4.690841 4.240766 5.252630 4.415909 16 H 3.041831 3.329298 3.460763 4.297363 4.061851 6 7 8 9 10 6 C 0.000000 7 H 1.073840 0.000000 8 H 1.072831 1.822984 0.000000 9 C 3.226718 4.056764 3.041865 0.000000 10 H 3.805657 4.690868 3.329347 1.076284 0.000000 11 C 3.328114 4.240777 3.460784 1.507903 2.205936 12 H 4.285603 5.252638 4.297379 2.141401 2.427110 13 H 3.677819 4.415924 4.061875 2.141725 3.045269 14 C 3.124312 3.652005 3.063506 1.316279 2.073566 15 H 3.652007 4.039253 3.380167 2.093368 2.419962 16 H 3.063487 3.380145 3.349456 2.090733 3.040718 11 12 13 14 15 11 C 0.000000 12 H 1.084768 0.000000 13 H 1.084000 1.752436 0.000000 14 C 2.493465 3.320275 2.682650 0.000000 15 H 3.478420 4.208019 3.742590 1.073840 0.000000 16 H 2.743068 3.699331 2.535925 1.072831 1.822984 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): 4.7388108 3.1539215 2.1493974 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 225.2995277928 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=4687208. SCF Done: E(RHF) = -231.686064709 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. 21 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= 9.78D-15 1.66D-08. Inverted reduced A of dimension 312 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 0.001439449 -0.000349141 0.000274495 2 1 0.000018933 -0.000147391 0.000011453 3 6 -0.000437007 0.001015880 0.001099293 4 1 -0.000055804 0.000054481 0.000285716 5 1 -0.000161026 0.000233885 0.000050509 6 6 0.005274868 -0.000649906 0.000016096 7 1 0.000590025 -0.000222883 -0.000017863 8 1 0.000559261 0.000059165 0.000010375 9 6 -0.001439870 -0.000346724 -0.000274408 10 1 -0.000019130 -0.000147348 -0.000011434 11 6 0.000438703 0.001015276 -0.001099333 12 1 0.000055890 0.000054399 -0.000285732 13 1 0.000161407 0.000233650 -0.000050511 14 6 -0.005276097 -0.000641460 -0.000016132 15 1 -0.000590396 -0.000221940 0.000017865 16 1 -0.000559208 0.000060057 -0.000010388 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276097 RMS 0.001187718 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59830 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488886 0.009790 -0.284699 2 1 0 1.936662 -0.109722 -1.256166 3 6 0 0.739015 -1.183230 0.252453 4 1 0 1.216460 -2.102431 -0.070136 5 1 0 0.739509 -1.172432 1.336445 6 6 0 1.555446 1.172971 0.327704 7 1 0 2.055721 2.017065 -0.108498 8 1 0 1.106495 1.331749 1.289264 9 6 0 -1.488875 0.012162 0.284695 10 1 0 -1.936857 -0.106620 1.256157 11 6 0 -0.740900 -1.182062 -0.252426 12 1 0 -1.219804 -2.100495 0.070187 13 1 0 -0.741377 -1.171291 -1.336419 14 6 0 -1.553568 1.175438 -0.327727 15 1 0 -2.052502 2.020337 0.108454 16 1 0 -1.104350 1.333484 -1.289283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.508024 2.205155 0.000000 4 H 2.140497 2.428218 1.084872 0.000000 5 H 2.141803 3.046992 1.084047 1.752385 0.000000 6 C 1.316228 2.073468 2.494776 3.316843 2.680341 7 H 2.093204 2.419616 3.479352 4.204293 3.740744 8 H 2.090731 3.040761 2.745021 3.695084 2.531368 9 C 3.031711 3.758113 2.528536 3.451991 2.734069 10 H 3.758124 4.616917 3.053981 3.960520 2.881898 11 C 2.528537 3.053972 1.563667 2.170615 2.171686 12 H 3.451992 3.960513 2.170615 2.440303 2.510701 13 H 2.734070 2.881885 2.171686 2.510701 3.055688 14 C 3.258391 3.833450 3.340040 4.299283 3.679696 15 H 4.091246 4.723639 4.251605 5.264525 4.415548 16 H 3.079972 3.366258 3.479769 4.321804 4.071103 6 7 8 9 10 6 C 0.000000 7 H 1.073798 0.000000 8 H 1.073017 1.823302 0.000000 9 C 3.258407 4.091259 3.080002 0.000000 10 H 3.833478 4.723664 3.366302 1.076353 0.000000 11 C 3.340051 4.251615 3.479788 1.508024 2.205155 12 H 4.299291 5.264532 4.321818 2.140498 2.428215 13 H 3.679710 4.415560 4.071125 2.141804 3.046990 14 C 3.177351 3.712596 3.116894 1.316229 2.073468 15 H 3.712598 4.113949 3.442053 2.093204 2.419616 16 H 3.116878 3.442033 3.396579 2.090731 3.040761 11 12 13 14 15 11 C 0.000000 12 H 1.084872 0.000000 13 H 1.084047 1.752385 0.000000 14 C 2.494776 3.316847 2.680346 0.000000 15 H 3.479352 4.204296 3.740748 1.073798 0.000000 16 H 2.745021 3.695091 2.531377 1.073017 1.823301 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): 4.7632080 3.0970515 2.1290332 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 224.8738191497 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=4687208. SCF Done: E(RHF) = -231.686858793 A.U. after 9 cycles Convg = 0.6162D-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 8.28D-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= 9.56D-15 1.58D-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 0.001206723 -0.000289184 0.000273431 2 1 -0.000006618 -0.000124003 0.000012798 3 6 -0.000400658 0.000916961 0.001036924 4 1 -0.000055019 0.000059237 0.000268487 5 1 -0.000149308 0.000215936 0.000035953 6 6 0.004586774 -0.000626540 -0.000018902 7 1 0.000499904 -0.000200469 -0.000027700 8 1 0.000508300 0.000043019 0.000004770 9 6 -0.001207070 -0.000287162 -0.000273359 10 1 0.000006454 -0.000124002 -0.000012784 11 6 0.000402173 0.000916389 -0.001036963 12 1 0.000055113 0.000059155 -0.000268501 13 1 0.000149658 0.000215715 -0.000035955 14 6 -0.004587924 -0.000619208 0.000018876 15 1 -0.000500235 -0.000199670 0.000027704 16 1 -0.000508267 0.000043827 -0.000004779 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587924 RMS 0.001037600 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91262 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495659 0.007370 -0.283426 2 1 0 1.936318 -0.118814 -1.257379 3 6 0 0.736477 -1.177620 0.258564 4 1 0 1.214092 -2.100985 -0.051976 5 1 0 0.728655 -1.157176 1.342431 6 6 0 1.582329 1.169722 0.327922 7 1 0 2.091978 2.006303 -0.111796 8 1 0 1.141047 1.335253 1.292080 9 6 0 -1.495652 0.009753 0.283423 10 1 0 -1.936525 -0.115712 1.257371 11 6 0 -0.738353 -1.176455 -0.258538 12 1 0 -1.217434 -2.099053 0.052026 13 1 0 -0.730499 -1.156052 -1.342405 14 6 0 -1.580458 1.172232 -0.327945 15 1 0 -2.088777 2.009633 0.111752 16 1 0 -1.138899 1.337044 -1.292100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.508082 2.204262 0.000000 4 H 2.139628 2.429734 1.084968 0.000000 5 H 2.141933 3.048878 1.084088 1.752368 0.000000 6 C 1.316176 2.073358 2.496055 3.313223 2.678142 7 H 2.093033 2.419239 3.480218 4.200485 3.739121 8 H 2.090752 3.040808 2.747065 3.690468 2.526818 9 C 3.044547 3.764176 2.528413 3.451148 2.725943 10 H 3.764186 4.617672 3.044701 3.947416 2.862704 11 C 2.528413 3.044693 1.562856 2.170130 2.171540 12 H 3.451148 3.947409 2.170130 2.433750 2.517844 13 H 2.725943 2.862692 2.171540 2.517844 3.055728 14 C 3.289587 3.859840 3.351713 4.312727 3.680802 15 H 4.124731 4.754598 4.261712 5.275692 4.413748 16 H 3.118710 3.402600 3.499303 4.346782 4.080398 6 7 8 9 10 6 C 0.000000 7 H 1.073761 0.000000 8 H 1.073188 1.823581 0.000000 9 C 3.289601 4.124743 3.118737 0.000000 10 H 3.859865 4.754620 3.402640 1.076423 0.000000 11 C 3.351723 4.261720 3.499320 1.508082 2.204263 12 H 4.312735 5.275699 4.346795 2.139629 2.429731 13 H 3.680814 4.413759 4.080417 2.141933 3.048876 14 C 3.230076 3.772159 3.171379 1.316176 2.073358 15 H 3.772161 4.186729 3.504244 2.093033 2.419238 16 H 3.171364 3.504225 3.446178 2.090753 3.040808 11 12 13 14 15 11 C 0.000000 12 H 1.084968 0.000000 13 H 1.084088 1.752368 0.000000 14 C 2.496055 3.313226 2.678146 0.000000 15 H 3.480218 4.200488 3.739125 1.073761 0.000000 16 H 2.747065 3.690474 2.526825 1.073188 1.823581 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): 4.7888733 3.0421902 2.1093511 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 224.4688568231 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=4687208. SCF Done: E(RHF) = -231.687553320 A.U. after 9 cycles Convg = 0.5264D-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= 9.38D-15 1.49D-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 0.001010246 -0.000225264 0.000264926 2 1 -0.000024132 -0.000101174 0.000015711 3 6 -0.000360053 0.000820219 0.000946390 4 1 -0.000054264 0.000063059 0.000245115 5 1 -0.000133989 0.000195073 0.000021004 6 6 0.003977969 -0.000603281 -0.000030889 7 1 0.000423365 -0.000180602 -0.000030773 8 1 0.000458645 0.000027665 -0.000001174 9 6 -0.001010511 -0.000223573 -0.000264866 10 1 0.000024001 -0.000101201 -0.000015701 11 6 0.000361397 0.000819694 -0.000946428 12 1 0.000054364 0.000062977 -0.000245126 13 1 0.000134303 0.000194874 -0.000021005 14 6 -0.003979049 -0.000596932 0.000030871 15 1 -0.000423661 -0.000179925 0.000030778 16 1 -0.000458633 0.000028392 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979049 RMS 0.000903411 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22695 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502137 0.005022 -0.282068 2 1 0 1.934808 -0.127498 -1.258834 3 6 0 0.733874 -1.171845 0.264830 4 1 0 1.211622 -2.099298 -0.033386 5 1 0 0.717557 -1.141511 1.348406 6 6 0 1.609114 1.166213 0.328152 7 1 0 2.127454 1.995313 -0.115478 8 1 0 1.176480 1.338209 1.295266 9 6 0 -1.502132 0.007416 0.282065 10 1 0 -1.935027 -0.124398 1.258828 11 6 0 -0.735740 -1.170684 -0.264804 12 1 0 -1.214961 -2.097370 0.033434 13 1 0 -0.719375 -1.140403 -1.348381 14 6 0 -1.607248 1.168766 -0.328175 15 1 0 -2.124271 1.998699 0.115434 16 1 0 -1.174329 1.340056 -1.295287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.508092 2.203283 0.000000 4 H 2.138786 2.431608 1.085056 0.000000 5 H 2.142090 3.050840 1.084123 1.752371 0.000000 6 C 1.316121 2.073232 2.497312 3.309422 2.676076 7 H 2.092852 2.418823 3.481033 4.196585 3.737704 8 H 2.090794 3.040853 2.749194 3.685513 2.522389 9 C 3.056776 3.768969 2.527979 3.449959 2.717376 10 H 3.768979 4.616736 3.034503 3.933376 2.842313 11 C 2.527979 3.034495 1.562140 2.169816 2.171490 12 H 3.449959 3.933370 2.169816 2.427504 2.525360 13 H 2.717377 2.842302 2.171490 2.525360 3.055721 14 C 3.320346 3.884918 3.363178 4.325873 3.681443 15 H 4.157353 4.783874 4.271260 5.286200 4.411023 16 H 3.157910 3.438281 3.519211 4.371992 4.089806 6 7 8 9 10 6 C 0.000000 7 H 1.073727 0.000000 8 H 1.073343 1.823824 0.000000 9 C 3.320359 4.157363 3.157934 0.000000 10 H 3.884941 4.783894 3.438316 1.076494 0.000000 11 C 3.363187 4.271267 3.519226 1.508092 2.203284 12 H 4.325879 5.286206 4.372003 2.138787 2.431605 13 H 3.681453 4.411032 4.089823 2.142090 3.050838 14 C 3.282645 3.830982 3.226982 1.316121 2.073232 15 H 3.830984 4.257993 3.566960 2.092852 2.418823 16 H 3.226968 3.566943 3.498181 2.090795 3.040853 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 H 1.084123 1.752371 0.000000 14 C 2.497312 3.309425 2.676079 0.000000 15 H 3.481033 4.196587 3.737706 1.073727 0.000000 16 H 2.749194 3.685518 2.522395 1.073343 1.823824 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): 4.8158799 2.9890392 2.0902264 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 224.0815058083 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=4687208. SCF Done: E(RHF) = -231.688157740 A.U. after 9 cycles Convg = 0.5083D-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. 21 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= 9.26D-15 1.41D-08. Inverted reduced A of dimension 312 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 0.000846923 -0.000158869 0.000249597 2 1 -0.000034783 -0.000079021 0.000019171 3 6 -0.000314710 0.000726759 0.000833718 4 1 -0.000052892 0.000065182 0.000216694 5 1 -0.000115903 0.000172013 0.000007205 6 6 0.003436569 -0.000580181 -0.000024538 7 1 0.000357910 -0.000162611 -0.000028611 8 1 0.000410285 0.000013053 -0.000006643 9 6 -0.000847098 -0.000157452 -0.000249549 10 1 0.000034683 -0.000079066 -0.000019165 11 6 0.000315895 0.000726294 -0.000833752 12 1 0.000052995 0.000065101 -0.000216703 13 1 0.000116180 0.000171839 -0.000007206 14 6 -0.003437586 -0.000574704 0.000024526 15 1 -0.000358175 -0.000162038 0.000028616 16 1 -0.000410292 0.000013702 0.000006640 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437586 RMS 0.000782716 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54128 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508371 0.002820 -0.280668 2 1 0 1.932326 -0.135572 -1.260514 3 6 0 0.731264 -1.165926 0.271064 4 1 0 1.209030 -2.097329 -0.014854 5 1 0 0.706535 -1.125701 1.354187 6 6 0 1.635872 1.162407 0.328532 7 1 0 2.162364 1.984095 -0.119196 8 1 0 1.212725 1.340441 1.298900 9 6 0 -1.508369 0.005224 0.280665 10 1 0 -1.932555 -0.132475 1.260509 11 6 0 -0.733121 -1.164769 -0.271038 12 1 0 -1.212366 -2.095405 0.014902 13 1 0 -0.708327 -1.124610 -1.354162 14 6 0 -1.634014 1.165003 -0.328555 15 1 0 -2.159199 1.987537 0.119153 16 1 0 -1.210572 1.342345 -1.298922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.508068 2.202251 0.000000 4 H 2.137963 2.433786 1.085136 0.000000 5 H 2.142253 3.052798 1.084151 1.752380 0.000000 6 C 1.316064 2.073090 2.498550 3.305448 2.674149 7 H 2.092662 2.418370 3.481807 4.192584 3.736459 8 H 2.090855 3.040895 2.751386 3.680248 2.518162 9 C 3.068521 3.772723 2.527378 3.448524 2.708734 10 H 3.772732 4.614420 3.023732 3.918770 2.821359 11 C 2.527379 3.023725 1.561506 2.169619 2.171518 12 H 3.448524 3.918765 2.169619 2.421579 2.533020 13 H 2.708734 2.821350 2.171518 2.533019 3.055648 14 C 3.350753 3.908813 3.374509 4.338676 3.681998 15 H 4.189276 4.811616 4.280442 5.296136 4.407946 16 H 3.197471 3.473259 3.539352 4.397120 4.099456 6 7 8 9 10 6 C 0.000000 7 H 1.073697 0.000000 8 H 1.073483 1.824034 0.000000 9 C 3.350764 4.189285 3.197493 0.000000 10 H 3.908833 4.811634 3.473290 1.076563 0.000000 11 C 3.374517 4.280448 3.539365 1.508068 2.202251 12 H 4.338682 5.296141 4.397130 2.137963 2.433783 13 H 3.682007 4.407954 4.099470 2.142253 3.052797 14 C 3.335255 3.889374 3.283795 1.316064 2.073090 15 H 3.889376 4.328132 3.630483 2.092662 2.418370 16 H 3.283783 3.630468 3.552612 2.090855 3.040895 11 12 13 14 15 11 C 0.000000 12 H 1.085136 0.000000 13 H 1.084151 1.752380 0.000000 14 C 2.498550 3.305451 2.674152 0.000000 15 H 3.481807 4.192586 3.736461 1.073697 0.000000 16 H 2.751386 3.680253 2.518168 1.073482 1.824034 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): 4.8443258 2.9372665 2.0715164 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 223.7080370458 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=4687208. SCF Done: E(RHF) = -231.688680047 A.U. after 9 cycles Convg = 0.5301D-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. 21 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= 9.16D-15 1.43D-08. Inverted reduced A of dimension 312 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 0.000710778 -0.000091326 0.000228503 2 1 -0.000040285 -0.000057617 0.000022357 3 6 -0.000265647 0.000637196 0.000706696 4 1 -0.000050333 0.000065045 0.000184812 5 1 -0.000096196 0.000147691 -0.000004122 6 6 0.002952321 -0.000557427 -0.000004537 7 1 0.000301424 -0.000145817 -0.000022875 8 1 0.000363588 -0.000000883 -0.000011073 9 6 -0.000710860 -0.000090135 -0.000228465 10 1 0.000040216 -0.000057671 -0.000022354 11 6 0.000266681 0.000636801 -0.000706726 12 1 0.000050436 0.000064968 -0.000184820 13 1 0.000096433 0.000147547 0.000004121 14 6 -0.002953283 -0.000552728 0.000004531 15 1 -0.000301661 -0.000145334 0.000022879 16 1 -0.000363613 -0.000000310 0.000011074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953283 RMS 0.000673651 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85561 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514405 0.000849 -0.279284 2 1 0 1.928998 -0.142781 -1.262451 3 6 0 0.728719 -1.159885 0.277068 4 1 0 1.206318 -2.095043 0.003098 5 1 0 0.695934 -1.110029 1.359599 6 6 0 1.662684 1.158259 0.329226 7 1 0 2.196885 1.972670 -0.122579 8 1 0 1.249772 1.341721 1.303126 9 6 0 -1.514405 0.003263 0.279282 10 1 0 -1.929236 -0.139688 1.262447 11 6 0 -0.730566 -1.158732 -0.277043 12 1 0 -1.209651 -2.093123 -0.003051 13 1 0 -0.697702 -1.108954 -1.359574 14 6 0 -1.660832 1.160897 -0.329250 15 1 0 -2.193738 1.976167 0.122537 16 1 0 -1.247620 1.343684 -1.303148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.508023 2.201202 0.000000 4 H 2.137152 2.436228 1.085211 0.000000 5 H 2.142400 3.054694 1.084174 1.752381 0.000000 6 C 1.316005 2.072936 2.499760 3.301303 2.672340 7 H 2.092466 2.417892 3.482546 4.188473 3.735336 8 H 2.090930 3.040934 2.753602 3.674685 2.514161 9 C 3.079885 3.775618 2.526761 3.446955 2.700389 10 H 3.775626 4.610975 3.012722 3.903982 2.800450 11 C 2.526761 3.012717 1.560946 2.169488 2.171605 12 H 3.446955 3.903977 2.169488 2.415977 2.540579 13 H 2.700389 2.800441 2.171605 2.540579 3.055507 14 C 3.380878 3.931580 3.385794 4.351110 3.682888 15 H 4.220624 4.837880 4.289458 5.305601 4.405126 16 H 3.237327 3.507440 3.559615 4.421870 4.109541 6 7 8 9 10 6 C 0.000000 7 H 1.073669 0.000000 8 H 1.073608 1.824213 0.000000 9 C 3.380888 4.220632 3.237346 0.000000 10 H 3.931597 4.837895 3.507467 1.076631 0.000000 11 C 3.385801 4.289464 3.559626 1.508023 2.201202 12 H 4.351115 5.305605 4.421879 2.137153 2.436226 13 H 3.682895 4.405132 4.109554 2.142400 3.054693 14 C 3.388120 3.947615 3.342000 1.316005 2.072936 15 H 3.947617 4.397461 3.695142 2.092466 2.417892 16 H 3.341990 3.695129 3.609659 2.090930 3.040934 11 12 13 14 15 11 C 0.000000 12 H 1.085211 0.000000 13 H 1.084174 1.752381 0.000000 14 C 2.499760 3.301306 2.672342 0.000000 15 H 3.482546 4.188475 3.735338 1.073669 0.000000 16 H 2.753602 3.674689 2.514165 1.073608 1.824213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8743112 2.8865686 2.0530904 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 223.3448115171 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=4687208. SCF Done: E(RHF) = -231.689127392 A.U. after 9 cycles Convg = 0.6706D-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. 20 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= 9.14D-15 1.45D-08. Inverted reduced A of dimension 311 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 0.000594771 -0.000023709 0.000203201 2 1 -0.000042625 -0.000036960 0.000024918 3 6 -0.000214932 0.000551869 0.000573975 4 1 -0.000046218 0.000062374 0.000151348 5 1 -0.000076166 0.000123127 -0.000012072 6 6 0.002517030 -0.000535524 0.000024384 7 1 0.000252242 -0.000129601 -0.000015238 8 1 0.000319254 -0.000014247 -0.000014356 9 6 -0.000594757 -0.000022710 -0.000203172 10 1 0.000042585 -0.000037019 -0.000024918 11 6 0.000215826 0.000551548 -0.000574001 12 1 0.000046317 0.000062304 -0.000151354 13 1 0.000076363 0.000123012 0.000012072 14 6 -0.002517941 -0.000531523 -0.000024386 15 1 -0.000252452 -0.000129197 0.000015242 16 1 -0.000319298 -0.000013744 0.000014359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517941 RMS 0.000575023 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16994 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520240 -0.000785 -0.277988 2 1 0 1.924815 -0.148795 -1.264744 3 6 0 0.726315 -1.153756 0.282645 4 1 0 1.203525 -2.092418 0.019933 5 1 0 0.686108 -1.094797 1.364485 6 6 0 1.689613 1.153712 0.330426 7 1 0 2.231114 1.961083 -0.125244 8 1 0 1.287687 1.341750 1.308166 9 6 0 -1.520242 0.001638 0.277986 10 1 0 -1.925062 -0.145709 1.264741 11 6 0 -0.728152 -1.152606 -0.282620 12 1 0 -1.206854 -2.090502 -0.019886 13 1 0 -0.687851 -1.093737 -1.364462 14 6 0 -1.687769 1.156393 -0.330450 15 1 0 -2.227986 1.964634 0.125202 16 1 0 -1.285537 1.343772 -1.308190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507968 2.200173 0.000000 4 H 2.136350 2.438919 1.085281 0.000000 5 H 2.142512 3.056495 1.084191 1.752366 0.000000 6 C 1.315948 2.072778 2.500927 3.296975 2.670598 7 H 2.092271 2.417408 3.483248 4.184242 3.734266 8 H 2.091020 3.040973 2.755790 3.668805 2.510345 9 C 3.090897 3.777707 2.526257 3.445370 2.692700 10 H 3.777713 4.606501 3.001744 3.889380 2.780094 11 C 2.526258 3.001739 1.560448 2.169369 2.171734 12 H 3.445370 3.889376 2.169369 2.410709 2.547787 13 H 2.692700 2.780087 2.171734 2.547787 3.055310 14 C 3.410738 3.953124 3.397128 4.363156 3.684557 15 H 4.251427 4.862540 4.298493 5.314699 4.403169 16 H 3.277427 3.540622 3.579937 4.445981 4.120339 6 7 8 9 10 6 C 0.000000 7 H 1.073642 0.000000 8 H 1.073722 1.824361 0.000000 9 C 3.410747 4.251434 3.277444 0.000000 10 H 3.953139 4.862553 3.540646 1.076696 0.000000 11 C 3.397133 4.298498 3.579947 1.507968 2.200174 12 H 4.363160 5.314703 4.445988 2.136350 2.438916 13 H 3.684563 4.403174 4.120350 2.142512 3.056494 14 C 3.441435 4.005906 3.401876 1.315948 2.072778 15 H 4.005907 4.466130 3.761296 2.092271 2.417408 16 H 3.401867 3.761285 3.669714 2.091020 3.040973 11 12 13 14 15 11 C 0.000000 12 H 1.085280 0.000000 13 H 1.084191 1.752366 0.000000 14 C 2.500926 3.296977 2.670600 0.000000 15 H 3.483248 4.184244 3.734267 1.073642 0.000000 16 H 2.755790 3.668809 2.510348 1.073722 1.824361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9059082 2.8367312 2.0348606 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 222.9889976984 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=4687208. SCF Done: E(RHF) = -231.689506630 A.U. after 9 cycles Convg = 0.7985D-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. 20 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= 9.12D-15 1.48D-08. Inverted reduced A of dimension 311 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 0.000492570 0.000043323 0.000175798 2 1 -0.000043708 -0.000016987 0.000027154 3 6 -0.000165268 0.000471068 0.000443892 4 1 -0.000040430 0.000057165 0.000118181 5 1 -0.000057085 0.000099279 -0.000016230 6 6 0.002124816 -0.000515368 0.000057593 7 1 0.000209205 -0.000113511 -0.000007233 8 1 0.000278212 -0.000027231 -0.000017089 9 6 -0.000492460 0.000044154 -0.000175778 10 1 0.000043697 -0.000017048 -0.000027157 11 6 0.000166030 0.000470823 -0.000443914 12 1 0.000040521 0.000057103 -0.000118186 13 1 0.000057244 0.000099194 0.000016230 14 6 -0.002125683 -0.000511996 -0.000057592 15 1 -0.000209389 -0.000113176 0.000007237 16 1 -0.000278273 -0.000026793 0.000017095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125683 RMS 0.000486307 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48424 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525812 -0.001950 -0.276864 2 1 0 1.919584 -0.153184 -1.267563 3 6 0 0.724135 -1.147592 0.287598 4 1 0 1.200733 -2.089440 0.035095 5 1 0 0.677412 -1.080341 1.368708 6 6 0 1.716692 1.148703 0.332348 7 1 0 2.265034 1.949421 -0.126805 8 1 0 1.326616 1.340141 1.314334 9 6 0 -1.525816 0.000483 0.276862 10 1 0 -1.919835 -0.150105 1.267562 11 6 0 -0.725962 -1.146446 -0.287573 12 1 0 -1.204057 -2.087529 -0.035049 13 1 0 -0.679132 -1.079294 -1.368684 14 6 0 -1.714858 1.151428 -0.332371 15 1 0 -2.261925 1.953027 0.126763 16 1 0 -1.324470 1.342225 -1.314358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.507912 2.199198 0.000000 4 H 2.135558 2.441875 1.085348 0.000000 5 H 2.142572 3.058191 1.084206 1.752331 0.000000 6 C 1.315894 2.072628 2.502028 3.292437 2.668854 7 H 2.092084 2.416943 3.483904 4.179874 3.733170 8 H 2.091123 3.041023 2.757895 3.662557 2.506623 9 C 3.101460 3.778841 2.525959 3.443878 2.685986 10 H 3.778847 4.600870 2.990968 3.875299 2.760664 11 C 2.525959 2.990963 1.560002 2.169218 2.171887 12 H 3.443878 3.875295 2.169218 2.405814 2.554386 13 H 2.685986 2.760658 2.171887 2.554385 3.055082 14 C 3.440247 3.973129 3.408598 4.374805 3.687468 15 H 4.281565 4.885210 4.307698 5.323527 4.402665 16 H 3.317727 3.572439 3.600311 4.469228 4.132216 6 7 8 9 10 6 C 0.000000 7 H 1.073615 0.000000 8 H 1.073827 1.824480 0.000000 9 C 3.440254 4.281571 3.317740 0.000000 10 H 3.973142 4.885222 3.572460 1.076760 0.000000 11 C 3.408602 4.307702 3.600319 1.507912 2.199198 12 H 4.374809 5.323530 4.469235 2.135558 2.441873 13 H 3.687473 4.402669 4.132225 2.142572 3.058190 14 C 3.495339 4.064307 3.463786 1.315894 2.072628 15 H 4.064308 4.534056 3.829306 2.092084 2.416943 16 H 3.463778 3.829296 3.733401 2.091123 3.041023 11 12 13 14 15 11 C 0.000000 12 H 1.085348 0.000000 13 H 1.084206 1.752331 0.000000 14 C 2.502028 3.292439 2.668856 0.000000 15 H 3.483904 4.179875 3.733171 1.073615 0.000000 16 H 2.757895 3.662560 2.506625 1.073827 1.824480 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): 4.9391236 2.7876831 2.0168088 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 222.6392158731 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=4687208. SCF Done: E(RHF) = -231.689824734 A.U. after 9 cycles Convg = 0.9703D-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. 20 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= 9.13D-15 1.49D-08. Inverted reduced A of dimension 311 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 0.000400151 0.000109518 0.000148709 2 1 -0.000045075 0.000002484 0.000030227 3 6 -0.000119334 0.000395203 0.000323484 4 1 -0.000033139 0.000049666 0.000086958 5 1 -0.000040010 0.000076943 -0.000016694 6 6 0.001772119 -0.000498351 0.000090742 7 1 0.000171715 -0.000097226 -0.000000119 8 1 0.000241453 -0.000040132 -0.000020701 9 6 -0.000399945 0.000110197 -0.000148697 10 1 0.000045092 0.000002420 -0.000030232 11 6 0.000119973 0.000395028 -0.000323503 12 1 0.000033217 0.000049615 -0.000086963 13 1 0.000040133 0.000076884 0.000016694 14 6 -0.001772948 -0.000495544 -0.000090737 15 1 -0.000171872 -0.000096952 0.000000123 16 1 -0.000241532 -0.000039754 0.000020709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772948 RMS 0.000407611 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.79851 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530975 -0.002483 -0.276001 2 1 0 1.912903 -0.155399 -1.271139 3 6 0 0.722264 -1.141474 0.291731 4 1 0 1.198069 -2.086108 0.048001 5 1 0 0.670202 -1.067047 1.372142 6 6 0 1.743897 1.143166 0.335229 7 1 0 2.298472 1.937828 -0.126883 8 1 0 1.366764 1.336423 1.322014 9 6 0 -1.530980 -0.000042 0.276000 10 1 0 -1.913157 -0.152330 1.271139 11 6 0 -0.724082 -1.140331 -0.291706 12 1 0 -1.201388 -2.084201 -0.047955 13 1 0 -0.671901 -1.066010 -1.372118 14 6 0 -1.742072 1.145934 -0.335253 15 1 0 -2.295382 1.941487 0.126841 16 1 0 -1.364626 1.338571 -1.322040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.507858 2.198302 0.000000 4 H 2.134783 2.445150 1.085416 0.000000 5 H 2.142569 3.059794 1.084222 1.752278 0.000000 6 C 1.315846 2.072499 2.503039 3.287650 2.667029 7 H 2.091911 2.416523 3.484504 4.175348 3.731970 8 H 2.091241 3.041093 2.759862 3.655856 2.502873 9 C 3.111315 3.778638 2.525911 3.442581 2.680527 10 H 3.778643 4.593683 2.980452 3.862032 2.742381 11 C 2.525911 2.980448 1.559589 2.169000 2.172047 12 H 3.442581 3.862029 2.169000 2.401376 2.560103 13 H 2.680527 2.742376 2.172047 2.560103 3.054866 14 C 3.469180 3.991014 3.420277 4.386047 3.692092 15 H 4.310720 4.905195 4.317178 5.332161 4.404173 16 H 3.358143 3.602323 3.620772 4.491419 4.145616 6 7 8 9 10 6 C 0.000000 7 H 1.073587 0.000000 8 H 1.073928 1.824574 0.000000 9 C 3.469186 4.310725 3.358154 0.000000 10 H 3.991025 4.905205 3.602340 1.076825 0.000000 11 C 3.420281 4.317181 3.620779 1.507858 2.198302 12 H 4.386050 5.332163 4.491424 2.134783 2.445149 13 H 3.692097 4.404177 4.145623 2.142569 3.059794 14 C 3.549864 4.122682 3.528127 1.315846 2.072499 15 H 4.122683 4.600857 3.899469 2.091911 2.416523 16 H 3.528121 3.899461 3.801515 2.091241 3.041093 11 12 13 14 15 11 C 0.000000 12 H 1.085416 0.000000 13 H 1.084222 1.752278 0.000000 14 C 2.503039 3.287651 2.667030 0.000000 15 H 3.484504 4.175349 3.731971 1.073587 0.000000 16 H 2.759862 3.655859 2.502875 1.073928 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9738526 2.7395403 1.9990057 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 222.2960032137 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=4687208. SCF Done: E(RHF) = -231.690089081 A.U. after 10 cycles Convg = 0.1965D-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 3.96D-06. 21 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= 9.02D-15 1.51D-08. Inverted reduced A of dimension 312 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 0.000316670 0.000174884 0.000124324 2 1 -0.000047748 0.000021709 0.000036258 3 6 -0.000079353 0.000324950 0.000217760 4 1 -0.000024798 0.000040369 0.000058940 5 1 -0.000025646 0.000056726 -0.000014073 6 6 0.001457444 -0.000486186 0.000120120 7 1 0.000139640 -0.000080643 0.000005300 8 1 0.000209922 -0.000053379 -0.000027603 9 6 -0.000316368 0.000175427 -0.000124318 10 1 0.000047793 0.000021640 -0.000036265 11 6 0.000079879 0.000324836 -0.000217775 12 1 0.000024862 0.000040331 -0.000058943 13 1 0.000025737 0.000056688 0.000014073 14 6 -0.001458244 -0.000483882 -0.000120113 15 1 -0.000139771 -0.000080420 -0.000005297 16 1 -0.000210020 -0.000053050 0.000027613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458244 RMS 0.000339620 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11272 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535503 -0.002195 -0.275489 2 1 0 1.904215 -0.154792 -1.275721 3 6 0 0.720787 -1.135522 0.294851 4 1 0 1.195704 -2.082441 0.058038 5 1 0 0.664828 -1.055366 1.374676 6 6 0 1.771110 1.137042 0.339306 7 1 0 2.331084 1.926507 -0.125128 8 1 0 1.408320 1.330061 1.331611 9 6 0 -1.535506 0.000254 0.275488 10 1 0 -1.904466 -0.151736 1.275721 11 6 0 -0.722594 -1.134381 -0.294827 12 1 0 -1.199018 -2.080537 -0.057993 13 1 0 -0.666508 -1.054338 -1.374653 14 6 0 -1.769295 1.139853 -0.339329 15 1 0 -2.328012 1.930219 0.125087 16 1 0 -1.406193 1.332275 -1.331637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.507806 2.197506 0.000000 4 H 2.134040 2.448822 1.085487 0.000000 5 H 2.142496 3.061326 1.084240 1.752212 0.000000 6 C 1.315806 2.072405 2.503937 3.282571 2.665053 7 H 2.091758 2.416172 3.485034 4.170648 3.730602 8 H 2.091376 3.041197 2.761643 3.648611 2.498980 9 C 3.120044 3.776503 2.526108 3.441571 2.676568 10 H 3.776506 4.584312 2.970167 3.849861 2.725364 11 C 2.526108 2.970165 1.559189 2.168687 2.172193 12 H 3.441571 3.849859 2.168687 2.397532 2.564651 13 H 2.676568 2.725360 2.172193 2.564651 3.054712 14 C 3.497147 4.005947 3.432204 4.396851 3.698886 15 H 4.338368 4.921512 4.326981 5.340647 4.408206 16 H 3.398504 3.629504 3.641364 4.512355 4.161020 6 7 8 9 10 6 C 0.000000 7 H 1.073557 0.000000 8 H 1.074031 1.824646 0.000000 9 C 3.497152 4.338372 3.398513 0.000000 10 H 4.005956 4.921520 3.629517 1.076893 0.000000 11 C 3.432207 4.326983 3.641369 1.507806 2.197506 12 H 4.396854 5.340649 4.512360 2.134040 2.448821 13 H 3.698889 4.408209 4.161025 2.142496 3.061326 14 C 3.604860 4.180648 3.595199 1.315806 2.072405 15 H 4.180648 4.665812 3.971909 2.091758 2.416172 16 H 3.595194 3.971903 3.874839 2.091376 3.041197 11 12 13 14 15 11 C 0.000000 12 H 1.085487 0.000000 13 H 1.084240 1.752212 0.000000 14 C 2.503937 3.282573 2.665053 0.000000 15 H 3.485034 4.170649 3.730603 1.073557 0.000000 16 H 2.761643 3.648613 2.498981 1.074031 1.824646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0098325 2.6926334 1.9816192 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 221.9620218436 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=4687208. SCF Done: E(RHF) = -231.690307575 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. 21 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= 9.04D-15 1.51D-08. Inverted reduced A of dimension 312 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 0.000244231 0.000239021 0.000104476 2 1 -0.000052290 0.000040918 0.000048219 3 6 -0.000046715 0.000261217 0.000129620 4 1 -0.000016209 0.000030145 0.000035009 5 1 -0.000014271 0.000039091 -0.000009567 6 6 0.001180909 -0.000480298 0.000143067 7 1 0.000113023 -0.000063951 0.000008834 8 1 0.000184449 -0.000067427 -0.000041005 9 6 -0.000243834 0.000239445 -0.000104475 10 1 0.000052364 0.000040841 -0.000048229 11 6 0.000047138 0.000261153 -0.000129631 12 1 0.000016256 0.000030120 -0.000035012 13 1 0.000014334 0.000039070 0.000009567 14 6 -0.001181692 -0.000478437 -0.000143058 15 1 -0.000113126 -0.000063770 -0.000008832 16 1 -0.000184568 -0.000067139 0.000041018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181692 RMS 0.000283490 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42685 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539122 -0.000896 -0.275394 2 1 0 1.892932 -0.150706 -1.281492 3 6 0 0.719777 -1.129886 0.296785 4 1 0 1.193830 -2.078477 0.064619 5 1 0 0.661596 -1.045793 1.376219 6 6 0 1.798096 1.130304 0.344755 7 1 0 2.362367 1.915720 -0.121271 8 1 0 1.451335 1.320552 1.343423 9 6 0 -1.539123 0.001559 0.275393 10 1 0 -1.893174 -0.147668 1.281493 11 6 0 -0.721576 -1.128746 -0.296761 12 1 0 -1.197137 -2.076576 -0.064574 13 1 0 -0.663261 -1.044769 -1.376197 14 6 0 -1.796292 1.133158 -0.344778 15 1 0 -2.359313 1.919481 0.121230 16 1 0 -1.449225 1.322834 -1.343449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.507758 2.196825 0.000000 4 H 2.133349 2.452969 1.085565 0.000000 5 H 2.142355 3.062808 1.084267 1.752143 0.000000 6 C 1.315776 2.072356 2.504702 3.277177 2.662884 7 H 2.091627 2.415906 3.485483 4.165770 3.729029 8 H 2.091531 3.041347 2.763200 3.640748 2.494865 9 C 3.127134 3.771747 2.526511 3.440931 2.674309 10 H 3.771750 4.572034 2.960054 3.839063 2.709696 11 C 2.526511 2.960052 1.558781 2.168263 2.172305 12 H 3.440931 3.839061 2.168263 2.394456 2.567740 13 H 2.674309 2.709693 2.172305 2.567740 3.054675 14 C 3.523618 4.016978 3.444355 4.407157 3.708217 15 H 4.363824 4.933041 4.337080 5.348991 4.415172 16 H 3.438492 3.653105 3.662073 4.531811 4.178823 6 7 8 9 10 6 C 0.000000 7 H 1.073527 0.000000 8 H 1.074140 1.824701 0.000000 9 C 3.523622 4.363827 3.438499 0.000000 10 H 4.016985 4.933047 3.653115 1.076967 0.000000 11 C 3.444357 4.337082 3.662077 1.507758 2.196826 12 H 4.407159 5.348992 4.531815 2.133349 2.452968 13 H 3.708220 4.415174 4.178827 2.142355 3.062808 14 C 3.659930 4.237547 3.665000 1.315776 2.072356 15 H 4.237548 4.727905 4.046420 2.091627 2.415906 16 H 3.664996 4.046415 3.953801 2.091531 3.041347 11 12 13 14 15 11 C 0.000000 12 H 1.085565 0.000000 13 H 1.084267 1.752143 0.000000 14 C 2.504702 3.277178 2.662884 0.000000 15 H 3.485483 4.165771 3.729030 1.073527 0.000000 16 H 2.763200 3.640750 2.494866 1.074140 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0466193 2.6474983 1.9649000 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 221.6418476952 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=4687208. SCF Done: E(RHF) = -231.690488554 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. 21 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= 9.04D-15 1.49D-08. Inverted reduced A of dimension 312 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 0.000186299 0.000300228 0.000089922 2 1 -0.000058823 0.000059986 0.000069206 3 6 -0.000021846 0.000204885 0.000060170 4 1 -0.000008536 0.000020447 0.000015794 5 1 -0.000005713 0.000024418 -0.000005109 6 6 0.000943630 -0.000480764 0.000158381 7 1 0.000091711 -0.000047839 0.000011055 8 1 0.000165514 -0.000082401 -0.000064115 9 6 -0.000185811 0.000300555 -0.000089926 10 1 0.000058926 0.000059897 -0.000069218 11 6 0.000022177 0.000204859 -0.000060178 12 1 0.000008568 0.000020435 -0.000015796 13 1 0.000005752 0.000024410 0.000005109 14 6 -0.000944407 -0.000479281 -0.000158371 15 1 -0.000091789 -0.000047692 -0.000011054 16 1 -0.000165655 -0.000082142 0.000064129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944407 RMS 0.000240491 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74090 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541595 0.001551 -0.275728 2 1 0 1.878652 -0.142669 -1.288460 3 6 0 0.719281 -1.124722 0.297429 4 1 0 1.192609 -2.074279 0.067333 5 1 0 0.660685 -1.038747 1.376730 6 6 0 1.824521 1.122975 0.351620 7 1 0 2.391767 1.905728 -0.115210 8 1 0 1.495609 1.307582 1.357484 9 6 0 -1.541592 0.004010 0.275728 10 1 0 -1.878880 -0.139653 1.288462 11 6 0 -0.721071 -1.123582 -0.297405 12 1 0 -1.195909 -2.072380 -0.067288 13 1 0 -0.662338 -1.037725 -1.376708 14 6 0 -1.822730 1.125871 -0.351644 15 1 0 -2.388729 1.909536 0.115169 16 1 0 -1.493522 1.309933 -1.357510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.507713 2.196272 0.000000 4 H 2.132733 2.457630 1.085653 0.000000 5 H 2.142158 3.064252 1.084304 1.752082 0.000000 6 C 1.315753 2.072354 2.505322 3.271478 2.660528 7 H 2.091519 2.415727 3.485844 4.160740 3.727259 8 H 2.091701 3.041541 2.764508 3.632256 2.490528 9 C 3.132116 3.763810 2.527064 3.440722 2.673868 10 H 3.763812 4.556269 2.950076 3.829880 2.695469 11 C 2.527064 2.950075 1.558346 2.167724 2.172366 12 H 3.440722 3.829879 2.167724 2.392310 2.569149 13 H 2.673868 2.695467 2.172366 2.569149 3.054801 14 C 3.548033 4.023313 3.456629 4.416874 3.720242 15 H 4.386417 4.938852 4.347374 5.357149 4.425249 16 H 3.477650 3.672380 3.682780 4.549546 4.199164 6 7 8 9 10 6 C 0.000000 7 H 1.073499 0.000000 8 H 1.074255 1.824748 0.000000 9 C 3.548036 4.386419 3.477655 0.000000 10 H 4.023318 4.938857 3.672388 1.077048 0.000000 11 C 3.456631 4.347376 3.682783 1.507713 2.196272 12 H 4.416875 5.357151 4.549548 2.132734 2.457629 13 H 3.720244 4.425251 4.199167 2.142158 3.064251 14 C 3.714435 4.292559 3.737046 1.315753 2.072354 15 H 4.292559 4.786045 4.122351 2.091519 2.415727 16 H 3.737043 4.122347 4.038082 2.091701 3.041541 11 12 13 14 15 11 C 0.000000 12 H 1.085653 0.000000 13 H 1.084304 1.752082 0.000000 14 C 2.505322 3.271479 2.660528 0.000000 15 H 3.485844 4.160741 3.727260 1.073499 0.000000 16 H 2.764508 3.632257 2.490528 1.074255 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0836559 2.6047683 1.9491243 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 221.3409615744 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=4687208. SCF Done: E(RHF) = -231.690640364 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. 20 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= 9.17D-15 1.45D-08. Inverted reduced A of dimension 311 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 0.000145161 0.000354562 0.000080210 2 1 -0.000066869 0.000077997 0.000100404 3 6 -0.000004134 0.000156531 0.000009104 4 1 -0.000003153 0.000013258 0.000001686 5 1 0.000000570 0.000012977 -0.000003077 6 6 0.000746816 -0.000485094 0.000166414 7 1 0.000074973 -0.000033539 0.000013080 8 1 0.000152765 -0.000097533 -0.000097947 9 6 -0.000144590 0.000354819 -0.000080216 10 1 0.000066999 0.000077895 -0.000100417 11 6 0.000004387 0.000156531 -0.000009110 12 1 0.000003174 0.000013254 -0.000001687 13 1 -0.000000549 0.000012979 0.000003077 14 6 -0.000747594 -0.000483924 -0.000166403 15 1 -0.000075028 -0.000033419 -0.000013080 16 1 -0.000152928 -0.000097293 0.000097962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747594 RMS 0.000211045 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05490 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542806 0.005169 -0.276431 2 1 0 1.861346 -0.130599 -1.296388 3 6 0 0.719287 -1.120133 0.296805 4 1 0 1.192113 -2.069918 0.066147 5 1 0 0.662039 -1.034406 1.376249 6 6 0 1.850060 1.115135 0.359756 7 1 0 2.418874 1.896705 -0.107088 8 1 0 1.540709 1.291174 1.373457 9 6 0 -1.542797 0.007630 0.276431 10 1 0 -1.861554 -0.127609 1.296390 11 6 0 -0.721070 -1.118993 -0.296782 12 1 0 -1.195407 -2.068019 -0.066102 13 1 0 -0.663685 -1.033381 -1.376227 14 6 0 -1.848281 1.118071 -0.359779 15 1 0 -2.415851 1.900556 0.107048 16 1 0 -1.538648 1.293597 -1.373483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.507676 2.195846 0.000000 4 H 2.132212 2.462789 1.085753 0.000000 5 H 2.141919 3.065647 1.084354 1.752036 0.000000 6 C 1.315737 2.072388 2.505799 3.265526 2.658040 7 H 2.091431 2.415623 3.486120 4.155604 3.725342 8 H 2.091876 3.041763 2.765559 3.623192 2.486040 9 C 3.134742 3.752473 2.527704 3.440953 2.675208 10 H 3.752474 4.536793 2.940241 3.822427 2.682756 11 C 2.527704 2.940240 1.557876 2.167082 2.172366 12 H 3.440953 3.822426 2.167082 2.391181 2.568820 13 H 2.675208 2.682754 2.172366 2.568820 3.055105 14 C 3.570010 4.024642 3.468871 4.425910 3.734790 15 H 4.405736 4.938586 4.357713 5.365048 4.438274 16 H 3.515527 3.687037 3.703273 4.565394 4.221806 6 7 8 9 10 6 C 0.000000 7 H 1.073474 0.000000 8 H 1.074373 1.824789 0.000000 9 C 3.570012 4.405738 3.515531 0.000000 10 H 4.024646 4.938590 3.687042 1.077132 0.000000 11 C 3.468873 4.357714 3.703275 1.507676 2.195846 12 H 4.425911 5.365048 4.565396 2.132212 2.462788 13 H 3.734791 4.438275 4.221809 2.141919 3.065647 14 C 3.767687 4.344967 3.810423 1.315737 2.072388 15 H 4.344967 4.839467 4.198750 2.091431 2.415623 16 H 3.810421 4.198747 4.126515 2.091876 3.041763 11 12 13 14 15 11 C 0.000000 12 H 1.085753 0.000000 13 H 1.084354 1.752036 0.000000 14 C 2.505799 3.265526 2.658040 0.000000 15 H 3.486120 4.155605 3.725342 1.073474 0.000000 16 H 2.765558 3.623193 2.486040 1.074373 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1204732 2.5649438 1.9344911 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 221.0638661643 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=4687208. SCF Done: E(RHF) = -231.690770606 A.U. after 10 cycles Convg = 0.2474D-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. 19 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= 9.11D-15 1.43D-08. Inverted reduced A of dimension 310 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 0.000119951 0.000397059 0.000074168 2 1 -0.000075065 0.000093237 0.000139087 3 6 0.000007828 0.000116401 -0.000025325 4 1 -0.000000949 0.000010144 -0.000007397 5 1 0.000005237 0.000004776 -0.000005086 6 6 0.000590300 -0.000488908 0.000168511 7 1 0.000061690 -0.000022379 0.000015898 8 1 0.000144575 -0.000111014 -0.000139349 9 6 -0.000119316 0.000397270 -0.000074177 10 1 0.000075218 0.000093119 -0.000139100 11 6 -0.000007640 0.000116419 0.000025321 12 1 0.000000965 0.000010143 0.000007396 13 1 -0.000005229 0.000004785 0.000005085 14 6 -0.000591081 -0.000487985 -0.000168500 15 1 -0.000061727 -0.000022281 -0.000015898 16 1 -0.000144758 -0.000110786 0.000139364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591081 RMS 0.000193521 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36894 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542813 0.009852 -0.277370 2 1 0 1.841365 -0.114853 -1.304841 3 6 0 0.719726 -1.116127 0.295080 4 1 0 1.192296 -2.065443 0.061471 5 1 0 0.665350 -1.032609 1.374905 6 6 0 1.874530 1.106884 0.368857 7 1 0 2.443611 1.888659 -0.097272 8 1 0 1.586148 1.271699 1.390713 9 6 0 -1.542796 0.012314 0.277370 10 1 0 -1.841548 -0.111895 1.304843 11 6 0 -0.721503 -1.114987 -0.295056 12 1 0 -1.195583 -2.063544 -0.061427 13 1 0 -0.666993 -1.031578 -1.374883 14 6 0 -1.872765 1.109860 -0.368881 15 1 0 -2.440601 1.892549 0.097232 16 1 0 -1.584119 1.274193 -1.390739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.507648 2.195534 0.000000 4 H 2.131789 2.468380 1.085861 0.000000 5 H 2.141654 3.066973 1.084414 1.752007 0.000000 6 C 1.315723 2.072440 2.506152 3.259385 2.655500 7 H 2.091360 2.415571 3.486325 4.150411 3.723348 8 H 2.092041 3.041985 2.766371 3.613657 2.481522 9 C 3.135081 3.737929 2.528379 3.441572 2.678125 10 H 3.737930 4.513791 2.930568 3.816613 2.671546 11 C 2.528379 2.930567 1.557370 2.166357 2.172306 12 H 3.441572 3.816612 2.166357 2.391040 2.566894 13 H 2.678125 2.671545 2.172306 2.566894 3.055564 14 C 3.589508 4.021282 3.480930 4.434225 3.751397 15 H 4.421817 4.932617 4.367945 5.372608 4.453754 16 H 3.551881 3.697401 3.723348 4.579363 4.246202 6 7 8 9 10 6 C 0.000000 7 H 1.073453 0.000000 8 H 1.074484 1.824824 0.000000 9 C 3.589509 4.421818 3.551883 0.000000 10 H 4.021284 4.932619 3.697405 1.077210 0.000000 11 C 3.480931 4.367946 3.723350 1.507648 2.195534 12 H 4.434225 5.372609 4.579364 2.131789 2.468379 13 H 3.751398 4.453755 4.246203 2.141654 3.066973 14 C 3.819225 4.394474 3.884126 1.315723 2.072440 15 H 4.394474 4.888085 4.274723 2.091360 2.415571 16 H 3.884125 4.274721 4.217472 2.092041 3.041985 11 12 13 14 15 11 C 0.000000 12 H 1.085861 0.000000 13 H 1.084414 1.752007 0.000000 14 C 2.506152 3.259386 2.655500 0.000000 15 H 3.486325 4.150411 3.723348 1.073453 0.000000 16 H 2.766371 3.613658 2.481522 1.074484 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1569219 2.5281650 1.9210310 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 220.8122316513 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=4687208. SCF Done: E(RHF) = -231.690885407 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. 19 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= 8.99D-15 1.38D-08. Inverted reduced A of dimension 310 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 0.000107010 0.000424896 0.000070838 2 1 -0.000081535 0.000104078 0.000179309 3 6 0.000015638 0.000084536 -0.000046239 4 1 -0.000001630 0.000011062 -0.000012237 5 1 0.000008745 -0.000000563 -0.000010722 6 6 0.000470966 -0.000488745 0.000166036 7 1 0.000050954 -0.000014942 0.000019633 8 1 0.000138473 -0.000120887 -0.000181932 9 6 -0.000106333 0.000425081 -0.000070847 10 1 0.000081705 0.000103948 -0.000179321 11 6 -0.000015501 0.000084565 0.000046236 12 1 0.000001647 0.000011059 0.000012236 13 1 -0.000008746 -0.000000549 0.000010721 14 6 -0.000471745 -0.000488009 -0.000166025 15 1 -0.000050979 -0.000014861 -0.000019633 16 1 -0.000138670 -0.000120667 0.000181946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488745 RMS 0.000184277 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68305 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541807 0.015418 -0.278386 2 1 0 1.819270 -0.096060 -1.313329 3 6 0 0.720492 -1.112624 0.292500 4 1 0 1.193023 -2.060873 0.054005 5 1 0 0.670165 -1.032934 1.372876 6 6 0 1.897955 1.098312 0.378570 7 1 0 2.466233 1.881445 -0.086218 8 1 0 1.631579 1.249698 1.408547 9 6 0 -1.541780 0.017878 0.278386 10 1 0 -1.819422 -0.093137 1.313331 11 6 0 -0.722263 -1.111482 -0.292476 12 1 0 -1.196303 -2.058972 -0.053961 13 1 0 -0.671809 -1.031895 -1.372854 14 6 0 -1.896204 1.101324 -0.378593 15 1 0 -2.463234 1.885371 0.086178 16 1 0 -1.629586 1.252264 -1.408573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.507629 2.195313 0.000000 4 H 2.131459 2.474323 1.085975 0.000000 5 H 2.141370 3.068203 1.084479 1.751987 0.000000 6 C 1.315710 2.072496 2.506405 3.253109 2.652984 7 H 2.091303 2.415551 3.486472 4.145189 3.721347 8 H 2.092188 3.042187 2.766985 3.603747 2.477095 9 C 3.133450 3.720644 2.529054 3.442485 2.682316 10 H 3.720645 4.487697 2.921064 3.812179 2.661730 11 C 2.529054 2.921063 1.556837 2.165575 2.172193 12 H 3.442485 3.812179 2.165575 2.391765 2.563654 13 H 2.682316 2.661729 2.172193 2.563654 3.056129 14 C 3.606820 4.014001 3.492711 4.441842 3.769476 15 H 4.435085 4.921842 4.377974 5.379786 4.471049 16 H 3.586759 3.704275 3.742888 4.591638 4.271703 6 7 8 9 10 6 C 0.000000 7 H 1.073436 0.000000 8 H 1.074582 1.824849 0.000000 9 C 3.606821 4.435086 3.586761 0.000000 10 H 4.014003 4.921844 3.704278 1.077274 0.000000 11 C 3.492712 4.377974 3.742889 1.507629 2.195313 12 H 4.441842 5.379786 4.591638 2.131459 2.474323 13 H 3.769477 4.471050 4.271704 2.141370 3.068203 14 C 3.868972 4.441275 3.957415 1.315710 2.072496 15 H 4.441275 4.932483 4.349739 2.091303 2.415551 16 H 3.957414 4.349738 4.309451 2.092188 3.042187 11 12 13 14 15 11 C 0.000000 12 H 1.085975 0.000000 13 H 1.084479 1.751987 0.000000 14 C 2.506405 3.253110 2.652984 0.000000 15 H 3.486472 4.145190 3.721347 1.073436 0.000000 16 H 2.766985 3.603748 2.477095 1.074582 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1932330 2.4941830 1.9086048 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 220.5845255638 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=4687208. SCF Done: E(RHF) = -231.690989121 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. 19 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= 8.83D-15 1.32D-08. Inverted reduced A of dimension 310 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 0.000102073 0.000439287 0.000069802 2 1 -0.000084909 0.000110007 0.000215551 3 6 0.000020548 0.000060540 -0.000057413 4 1 -0.000003971 0.000014469 -0.000014090 5 1 0.000011271 -0.000003701 -0.000017983 6 6 0.000382491 -0.000484087 0.000159923 7 1 0.000042342 -0.000010734 0.000023629 8 1 0.000132336 -0.000126261 -0.000219968 9 6 -0.000101374 0.000439459 -0.000069812 10 1 0.000085087 0.000109870 -0.000215561 11 6 -0.000020450 0.000060576 0.000057411 12 1 0.000003994 0.000014463 0.000014090 13 1 -0.000011277 -0.000003682 0.000017983 14 6 -0.000383261 -0.000483489 -0.000159913 15 1 -0.000042359 -0.000010667 -0.000023629 16 1 -0.000132541 -0.000126049 0.000219979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484087 RMS 0.000179449 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99726 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540021 0.021672 -0.279332 2 1 0 1.795629 -0.074882 -1.321430 3 6 0 0.721479 -1.109497 0.289321 4 1 0 1.194137 -2.056197 0.044493 5 1 0 0.676027 -1.034877 1.370340 6 6 0 1.920499 1.089471 0.388583 7 1 0 2.487175 1.874842 -0.074345 8 1 0 1.676838 1.225706 1.426356 9 6 0 -1.539985 0.024130 0.279332 10 1 0 -1.795747 -0.071995 1.321431 11 6 0 -0.723244 -1.108353 -0.289297 12 1 0 -1.197409 -2.054295 -0.044450 13 1 0 -0.677674 -1.033829 -1.370318 14 6 0 -1.918761 1.092519 -0.388606 15 1 0 -2.484186 1.878801 0.074305 16 1 0 -1.674884 1.228344 -1.426382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.507621 2.195164 0.000000 4 H 2.131206 2.480554 1.086088 0.000000 5 H 2.141075 3.069320 1.084544 1.751971 0.000000 6 C 1.315700 2.072548 2.506584 3.246726 2.650549 7 H 2.091257 2.415549 3.486576 4.139944 3.719387 8 H 2.092316 3.042362 2.767442 3.593527 2.472852 9 C 3.130263 3.701157 2.529709 3.443593 2.687471 10 H 3.701157 4.459003 2.911715 3.808810 2.653149 11 C 2.529709 2.911715 1.556285 2.164757 2.172039 12 H 3.443593 3.808810 2.164757 2.393200 2.559415 13 H 2.687471 2.653149 2.172039 2.559415 3.056749 14 C 3.622406 4.003709 3.504187 4.448834 3.788487 15 H 4.446148 4.907319 4.387761 5.386573 4.489563 16 H 3.620413 3.708622 3.761873 4.602496 4.297744 6 7 8 9 10 6 C 0.000000 7 H 1.073421 0.000000 8 H 1.074664 1.824864 0.000000 9 C 3.622407 4.446148 3.620414 0.000000 10 H 4.003710 4.907320 3.708623 1.077324 0.000000 11 C 3.504187 4.387761 3.761874 1.507621 2.195164 12 H 4.448834 5.386573 4.602496 2.131206 2.480554 13 H 3.788487 4.489563 4.297745 2.141075 3.069320 14 C 3.917135 4.485874 4.029908 1.315700 2.072548 15 H 4.485874 4.973585 4.423652 2.091257 2.415549 16 H 4.029908 4.423652 4.401381 2.092316 3.042362 11 12 13 14 15 11 C 0.000000 12 H 1.086088 0.000000 13 H 1.084544 1.751971 0.000000 14 C 2.506584 3.246726 2.650549 0.000000 15 H 3.486576 4.139944 3.719387 1.073421 0.000000 16 H 2.767442 3.593527 2.472852 1.074664 1.824864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2298809 2.4625282 1.8969832 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 220.3772199077 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=4687208. SCF Done: E(RHF) = -231.691084550 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. 19 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= 8.63D-15 1.39D-08. Inverted reduced A of dimension 310 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 0.000101936 0.000443945 0.000070837 2 1 -0.000084875 0.000111642 0.000245280 3 6 0.000023404 0.000043321 -0.000062250 4 1 -0.000006739 0.000018616 -0.000014160 5 1 0.000012900 -0.000005329 -0.000024925 6 6 0.000316906 -0.000476406 0.000150843 7 1 0.000035629 -0.000008718 0.000027157 8 1 0.000125085 -0.000127489 -0.000250961 9 6 -0.000101230 0.000444114 -0.000070847 10 1 0.000085055 0.000111503 -0.000245287 11 6 -0.000023335 0.000043361 0.000062249 12 1 0.000006769 0.000018606 0.000014160 13 1 -0.000012909 -0.000005308 0.000024925 14 6 -0.000317663 -0.000475909 -0.000150833 15 1 -0.000035643 -0.000008661 -0.000027157 16 1 -0.000125290 -0.000127287 0.000250970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476406 RMS 0.000176441 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.31153 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537673 0.028455 -0.280096 2 1 0 1.770917 -0.051873 -1.328831 3 6 0 0.722599 -1.106621 0.285752 4 1 0 1.195499 -2.051393 0.033565 5 1 0 0.682561 -1.037987 1.367444 6 6 0 1.942367 1.080386 0.398667 7 1 0 2.506887 1.868631 -0.061972 8 1 0 1.721886 1.200148 1.443700 9 6 0 -1.537626 0.030909 0.280095 10 1 0 -1.770998 -0.049025 1.328832 11 6 0 -0.724360 -1.105475 -0.285729 12 1 0 -1.198763 -2.049488 -0.033521 13 1 0 -0.684212 -1.036928 -1.367422 14 6 0 -1.940644 1.083469 -0.398690 15 1 0 -2.503909 1.872621 0.061932 16 1 0 -1.719972 1.202858 -1.443725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.507623 2.195073 0.000000 4 H 2.131018 2.487029 1.086199 0.000000 5 H 2.140772 3.070316 1.084607 1.751951 0.000000 6 C 1.315696 2.072597 2.506708 3.240240 2.648234 7 H 2.091220 2.415558 3.486649 4.134666 3.717503 8 H 2.092432 3.042514 2.767779 3.583027 2.468858 9 C 3.125905 3.679940 2.530340 3.444812 2.693343 10 H 3.679940 4.428132 2.902507 3.806219 2.645654 11 C 2.530340 2.902507 1.555725 2.163924 2.171857 12 H 3.444812 3.806218 2.163924 2.395203 2.554451 13 H 2.693343 2.645654 2.171857 2.554451 3.057379 14 C 3.636731 3.991222 3.515369 4.455289 3.808019 15 H 4.455594 4.889994 4.397310 5.392988 4.508835 16 H 3.653150 3.711315 3.780335 4.612213 4.323913 6 7 8 9 10 6 C 0.000000 7 H 1.073407 0.000000 8 H 1.074732 1.824869 0.000000 9 C 3.636731 4.455594 3.653151 0.000000 10 H 3.991223 4.889995 3.711316 1.077358 0.000000 11 C 3.515369 4.397310 3.780336 1.507623 2.195073 12 H 4.455289 5.392988 4.612213 2.131018 2.487029 13 H 3.808019 4.508835 4.323913 2.140772 3.070316 14 C 3.964034 4.528841 4.101480 1.315696 2.072597 15 H 4.528841 5.012330 4.496537 2.091220 2.415558 16 H 4.101480 4.496536 4.492618 2.092432 3.042514 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.084607 1.751951 0.000000 14 C 2.506708 3.240240 2.648234 0.000000 15 H 3.486649 4.134666 3.717503 1.073407 0.000000 16 H 2.767779 3.583028 2.468858 1.074732 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2674003 2.4327033 1.8859304 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 220.1863374610 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=4687208. SCF Done: E(RHF) = -231.691173342 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. 18 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= 8.39D-15 1.44D-08. Inverted reduced A of dimension 309 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 0.000104714 0.000442502 0.000073589 2 1 -0.000081874 0.000110023 0.000268571 3 6 0.000024792 0.000031305 -0.000063183 4 1 -0.000009231 0.000022429 -0.000013268 5 1 0.000013755 -0.000005993 -0.000030573 6 6 0.000266572 -0.000467202 0.000139340 7 1 0.000030504 -0.000007945 0.000029844 8 1 0.000116470 -0.000125489 -0.000275140 9 6 -0.000104010 0.000442672 -0.000073599 10 1 0.000082051 0.000109888 -0.000268577 11 6 -0.000024741 0.000031347 0.000063183 12 1 0.000009266 0.000022414 0.000013268 13 1 -0.000013765 -0.000005970 0.000030573 14 6 -0.000267315 -0.000466784 -0.000139329 15 1 -0.000030516 -0.000007897 -0.000029844 16 1 -0.000116671 -0.000125299 0.000275148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467202 RMS 0.000173961 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.62583 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534935 0.035646 -0.280598 2 1 0 1.745489 -0.027445 -1.335319 3 6 0 0.723790 -1.103894 0.281949 4 1 0 1.197006 -2.046438 0.021689 5 1 0 0.689492 -1.041912 1.364298 6 6 0 1.963747 1.071067 0.408669 7 1 0 2.525748 1.862633 -0.049317 8 1 0 1.766731 1.173329 1.460284 9 6 0 -1.534876 0.038096 0.280597 10 1 0 -1.745531 -0.024637 1.335319 11 6 0 -0.725547 -1.102746 -0.281926 12 1 0 -1.200263 -2.044530 -0.021646 13 1 0 -0.691150 -1.040842 -1.364276 14 6 0 -1.962039 1.074183 -0.408691 15 1 0 -2.522779 1.866653 0.049277 16 1 0 -1.764860 1.176109 -1.460309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.507636 2.195032 0.000000 4 H 2.130880 2.493720 1.086305 0.000000 5 H 2.140465 3.071189 1.084664 1.751925 0.000000 6 C 1.315699 2.072645 2.506791 3.233648 2.646060 7 H 2.091191 2.415574 3.486699 4.129338 3.715713 8 H 2.092539 3.042648 2.768021 3.572260 2.465147 9 C 3.120687 3.657359 2.530952 3.446085 2.699749 10 H 3.657360 4.395399 2.893429 3.804185 2.639134 11 C 2.530952 2.893428 1.555163 2.163087 2.171656 12 H 3.446085 3.804185 2.163087 2.397661 2.548972 13 H 2.699749 2.639133 2.171656 2.548972 3.057988 14 C 3.650177 3.977183 3.526284 4.461286 3.827789 15 H 4.463904 4.870608 4.406642 5.399059 4.528545 16 H 3.685244 3.713047 3.798323 4.621015 4.349928 6 7 8 9 10 6 C 0.000000 7 H 1.073393 0.000000 8 H 1.074787 1.824867 0.000000 9 C 3.650177 4.463905 3.685244 0.000000 10 H 3.977184 4.870608 3.713047 1.077381 0.000000 11 C 3.526284 4.406642 3.798323 1.507636 2.195032 12 H 4.461286 5.399060 4.621016 2.130880 2.493720 13 H 3.827789 4.528545 4.349928 2.140465 3.071189 14 C 4.009973 4.570671 4.172125 1.315699 2.072645 15 H 4.570671 5.049490 4.568537 2.091191 2.415574 16 H 4.172124 4.568537 4.582795 2.092539 3.042648 11 12 13 14 15 11 C 0.000000 12 H 1.086305 0.000000 13 H 1.084664 1.751925 0.000000 14 C 2.506791 3.233648 2.646060 0.000000 15 H 3.486699 4.129338 3.715713 1.073393 0.000000 16 H 2.768021 3.572260 2.465147 1.074787 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3062726 2.4042918 1.8752505 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 220.0084002394 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=4687208. SCF Done: E(RHF) = -231.691256346 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. 18 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= 8.13D-15 1.49D-08. Inverted reduced A of dimension 309 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 0.000109448 0.000437282 0.000077563 2 1 -0.000076558 0.000106057 0.000286628 3 6 0.000025120 0.000022897 -0.000061667 4 1 -0.000011221 0.000025509 -0.000011855 5 1 0.000013991 -0.000006046 -0.000034761 6 6 0.000225255 -0.000457115 0.000125788 7 1 0.000026551 -0.000007793 0.000031639 8 1 0.000106578 -0.000121123 -0.000293869 9 6 -0.000108752 0.000437457 -0.000077573 10 1 0.000076728 0.000105929 -0.000286633 11 6 -0.000025084 0.000022939 0.000061666 12 1 0.000011262 0.000025492 0.000011854 13 1 -0.000014001 -0.000006023 0.000034761 14 6 -0.000225982 -0.000456761 -0.000125778 15 1 -0.000026563 -0.000007752 -0.000031639 16 1 -0.000106772 -0.000120948 0.000293875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457115 RMS 0.000171448 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94014 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531935 0.043163 -0.280785 2 1 0 1.719603 -0.001890 -1.340751 3 6 0 0.725011 -1.101238 0.278019 4 1 0 1.198587 -2.041312 0.009197 5 1 0 0.696632 -1.046402 1.360978 6 6 0 1.984781 1.061514 0.418486 7 1 0 2.544040 1.856714 -0.036522 8 1 0 1.811392 1.145459 1.475916 9 6 0 -1.531864 0.045608 0.280784 10 1 0 -1.719604 0.000877 1.340751 11 6 0 -0.726763 -1.100088 -0.277995 12 1 0 -1.201835 -2.039402 -0.009154 13 1 0 -0.698298 -1.045321 -1.360956 14 6 0 -1.983088 1.064664 -0.418509 15 1 0 -2.541081 1.860762 0.036482 16 1 0 -1.809566 1.148311 -1.475940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.507661 2.195039 0.000000 4 H 2.130786 2.500613 1.086407 0.000000 5 H 2.140156 3.071940 1.084718 1.751889 0.000000 6 C 1.315709 2.072694 2.506840 3.226942 2.644037 7 H 2.091169 2.415598 3.486729 4.123947 3.714028 8 H 2.092642 3.042769 2.768182 3.561223 2.461739 9 C 3.114841 3.633686 2.531551 3.447370 2.706566 10 H 3.633686 4.361033 2.884476 3.802553 2.633515 11 C 2.531551 2.884475 1.554606 2.162257 2.171444 12 H 3.447370 3.802553 2.162257 2.400493 2.543126 13 H 2.706566 2.633515 2.171444 2.543126 3.058554 14 C 3.663035 3.962069 3.536960 4.466887 3.847607 15 H 4.471441 4.849708 4.415783 5.404817 4.548481 16 H 3.716904 3.714333 3.815877 4.629072 4.375602 6 7 8 9 10 6 C 0.000000 7 H 1.073380 0.000000 8 H 1.074834 1.824862 0.000000 9 C 3.663035 4.471441 3.716904 0.000000 10 H 3.962070 4.849709 3.714333 1.077393 0.000000 11 C 3.536960 4.415783 3.815877 1.507661 2.195039 12 H 4.466887 5.404817 4.629072 2.130786 2.500612 13 H 3.847607 4.548481 4.375602 2.140156 3.071940 14 C 4.055189 4.611740 4.241869 1.315709 2.072694 15 H 4.611740 5.085646 4.639789 2.091169 2.415598 16 H 4.241869 4.639789 4.671701 2.092642 3.042769 11 12 13 14 15 11 C 0.000000 12 H 1.086407 0.000000 13 H 1.084718 1.751889 0.000000 14 C 2.506840 3.226942 2.644037 0.000000 15 H 3.486729 4.123947 3.714028 1.073380 0.000000 16 H 2.768182 3.561223 2.461739 1.074834 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3468922 2.3769806 1.8647964 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 219.8406960219 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=4687208. SCF Done: E(RHF) = -231.691333818 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. 18 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= 7.84D-15 1.53D-08. Inverted reduced A of dimension 309 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 0.000115720 0.000429341 0.000082233 2 1 -0.000069465 0.000100331 0.000300721 3 6 0.000024657 0.000016780 -0.000058433 4 1 -0.000012725 0.000027816 -0.000010108 5 1 0.000013742 -0.000005691 -0.000037676 6 6 0.000188269 -0.000446003 0.000110345 7 1 0.000023356 -0.000007908 0.000032621 8 1 0.000095521 -0.000114967 -0.000308553 9 6 -0.000115036 0.000429525 -0.000082242 10 1 0.000069625 0.000100214 -0.000300725 11 6 -0.000024631 0.000016820 0.000058433 12 1 0.000012769 0.000027796 0.000010107 13 1 -0.000013751 -0.000005668 0.000037676 14 6 -0.000188979 -0.000445706 -0.000110335 15 1 -0.000023368 -0.000007872 -0.000032620 16 1 -0.000095704 -0.000114809 0.000308558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446003 RMS 0.000168641 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25445 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528770 0.050943 -0.280621 2 1 0 1.693456 0.024580 -1.345031 3 6 0 0.726233 -1.098597 0.274036 4 1 0 1.200193 -2.036001 -0.003676 5 1 0 0.703848 -1.051274 1.357539 6 6 0 2.005576 1.051730 0.428053 7 1 0 2.561976 1.850775 -0.023681 8 1 0 1.855878 1.116690 1.490467 9 6 0 -1.528687 0.053383 0.280620 10 1 0 -1.693415 0.027305 1.345030 11 6 0 -0.727981 -1.097445 -0.274013 12 1 0 -1.203433 -2.034087 0.003719 13 1 0 -0.705521 -1.050181 -1.357517 14 6 0 -2.003899 1.054913 -0.428076 15 1 0 -2.559026 1.854852 0.023642 16 1 0 -1.854098 1.119612 -1.490490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.507698 2.195091 0.000000 4 H 2.130726 2.507695 1.086503 0.000000 5 H 2.139847 3.072567 1.084767 1.751842 0.000000 6 C 1.315727 2.072747 2.506859 3.220110 2.642170 7 H 2.091155 2.415632 3.486744 4.118480 3.712451 8 H 2.092742 3.042882 2.768266 3.549908 2.458640 9 C 3.108543 3.609124 2.532145 3.448642 2.713712 10 H 3.609124 4.325197 2.875652 3.801210 2.628756 11 C 2.532145 2.875652 1.554058 2.161440 2.171228 12 H 3.448642 3.801210 2.161440 2.403637 2.537020 13 H 2.713712 2.628756 2.171228 2.537020 3.059061 14 C 3.675519 3.946241 3.547419 4.472143 3.867342 15 H 4.478475 4.827707 4.424758 5.410287 4.568501 16 H 3.748283 3.715560 3.833029 4.636507 4.400807 6 7 8 9 10 6 C 0.000000 7 H 1.073367 0.000000 8 H 1.074873 1.824855 0.000000 9 C 3.675520 4.478475 3.748284 0.000000 10 H 3.946242 4.827707 3.715561 1.077397 0.000000 11 C 3.547419 4.424758 3.833029 1.507698 2.195091 12 H 4.472143 5.410287 4.636507 2.130726 2.507695 13 H 3.867342 4.568501 4.400807 2.139847 3.072567 14 C 4.099860 4.652326 4.310742 1.315727 2.072747 15 H 4.652326 5.121222 4.710396 2.091155 2.415632 16 H 4.310742 4.710396 4.759205 2.092742 3.042882 11 12 13 14 15 11 C 0.000000 12 H 1.086503 0.000000 13 H 1.084767 1.751842 0.000000 14 C 2.506859 3.220110 2.642170 0.000000 15 H 3.486744 4.118480 3.712451 1.073367 0.000000 16 H 2.768266 3.549908 2.458640 1.074873 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3895786 2.3505415 1.8544604 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 219.6811576550 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=4687208. SCF Done: E(RHF) = -231.691405555 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. 18 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= 7.49D-15 1.56D-08. Inverted reduced A of dimension 309 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 0.000123404 0.000418913 0.000087113 2 1 -0.000060936 0.000093155 0.000311748 3 6 0.000023553 0.000011987 -0.000053767 4 1 -0.000013822 0.000029407 -0.000008083 5 1 0.000013097 -0.000005031 -0.000039549 6 6 0.000152198 -0.000433287 0.000092966 7 1 0.000020573 -0.000008094 0.000032865 8 1 0.000083332 -0.000107321 -0.000320208 9 6 -0.000122737 0.000419108 -0.000087122 10 1 0.000061085 0.000093051 -0.000311751 11 6 -0.000023534 0.000012026 0.000053767 12 1 0.000013869 0.000029385 0.000008083 13 1 -0.000013105 -0.000005009 0.000039549 14 6 -0.000152887 -0.000433047 -0.000092957 15 1 -0.000020586 -0.000008061 -0.000032865 16 1 -0.000083503 -0.000107182 0.000320212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433287 RMS 0.000165387 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56876 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525518 0.058940 -0.280082 2 1 0 1.667210 0.051797 -1.348093 3 6 0 0.727435 -1.095924 0.270059 4 1 0 1.201788 -2.030492 -0.016750 5 1 0 0.711041 -1.056385 1.354026 6 6 0 2.026213 1.041713 0.437323 7 1 0 2.579720 1.844740 -0.010862 8 1 0 1.900189 1.087139 1.503849 9 6 0 -1.525423 0.061374 0.280081 10 1 0 -1.667125 0.054480 1.348091 11 6 0 -0.729179 -1.094771 -0.270036 12 1 0 -1.205019 -2.028575 0.016793 13 1 0 -0.712722 -1.055280 -1.354003 14 6 0 -2.024552 1.044928 -0.437345 15 1 0 -2.576780 1.848845 0.010822 16 1 0 -1.898456 1.090131 -1.503872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.507748 2.195189 0.000000 4 H 2.130696 2.514958 1.086594 0.000000 5 H 2.139540 3.073072 1.084811 1.751783 0.000000 6 C 1.315753 2.072806 2.506849 3.213144 2.640461 7 H 2.091149 2.415679 3.486744 4.112925 3.710984 8 H 2.092840 3.042989 2.768276 3.538305 2.455853 9 C 3.101939 3.583845 2.532747 3.449882 2.721123 10 H 3.583845 4.288031 2.866967 3.800074 2.624829 11 C 2.532747 2.866967 1.553521 2.160638 2.171009 12 H 3.449882 3.800074 2.160638 2.407041 2.530737 13 H 2.721123 2.624829 2.171009 2.530737 3.059497 14 C 3.687804 3.929997 3.557682 4.477094 3.886899 15 H 4.485224 4.804943 4.433588 5.415495 4.588498 16 H 3.779499 3.717038 3.849801 4.643417 4.425447 6 7 8 9 10 6 C 0.000000 7 H 1.073356 0.000000 8 H 1.074906 1.824848 0.000000 9 C 3.687804 4.485224 3.779499 0.000000 10 H 3.929997 4.804943 3.717039 1.077392 0.000000 11 C 3.557682 4.433588 3.849801 1.507748 2.195189 12 H 4.477094 5.415495 4.643417 2.130696 2.514958 13 H 3.886900 4.588498 4.425447 2.139540 3.073072 14 C 4.144122 4.692644 4.378767 1.315753 2.072806 15 H 4.692644 5.156547 4.780436 2.091149 2.415679 16 H 4.378767 4.780436 4.845213 2.092840 3.042989 11 12 13 14 15 11 C 0.000000 12 H 1.086594 0.000000 13 H 1.084811 1.751783 0.000000 14 C 2.506849 3.213145 2.640461 0.000000 15 H 3.486744 4.112925 3.710984 1.073356 0.000000 16 H 2.768276 3.538305 2.455853 1.074906 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4346061 2.3247986 1.8441593 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 219.5281134289 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=4687208. SCF Done: E(RHF) = -231.691470966 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. 18 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= 7.15D-15 1.57D-08. Inverted reduced A of dimension 309 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 0.000132511 0.000405803 0.000091784 2 1 -0.000051153 0.000084662 0.000320145 3 6 0.000021876 0.000007851 -0.000047720 4 1 -0.000014576 0.000030316 -0.000005785 5 1 0.000012101 -0.000004119 -0.000040528 6 6 0.000114535 -0.000418226 0.000073485 7 1 0.000017941 -0.000008222 0.000032392 8 1 0.000069976 -0.000098305 -0.000329364 9 6 -0.000131865 0.000406012 -0.000091793 10 1 0.000051288 0.000084574 -0.000320148 11 6 -0.000021864 0.000007886 0.000047720 12 1 0.000014625 0.000030292 0.000005785 13 1 -0.000012108 -0.000004099 0.000040528 14 6 -0.000115200 -0.000418045 -0.000073476 15 1 -0.000017954 -0.000008194 -0.000032392 16 1 -0.000070132 -0.000098186 0.000329368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418226 RMS 0.000161586 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88308 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522256 0.067110 -0.279148 2 1 0 1.641023 0.079609 -1.349889 3 6 0 0.728601 -1.093180 0.266138 4 1 0 1.203343 -2.024777 -0.029865 5 1 0 0.718121 -1.061607 1.350479 6 6 0 2.046764 1.031463 0.446256 7 1 0 2.597423 1.838538 0.001878 8 1 0 1.944315 1.056912 1.515995 9 6 0 -1.522147 0.069539 0.279147 10 1 0 -1.640894 0.082250 1.349887 11 6 0 -0.730340 -1.092024 -0.266115 12 1 0 -1.206565 -2.022858 0.029908 13 1 0 -0.719810 -1.060491 -1.350457 14 6 0 -2.045119 1.034710 -0.446278 15 1 0 -2.594493 1.842671 -0.001917 16 1 0 -1.942630 1.059974 -1.516017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507812 2.195334 0.000000 4 H 2.130689 2.522392 1.086679 0.000000 5 H 2.139234 3.073453 1.084851 1.751710 0.000000 6 C 1.315787 2.072869 2.506811 3.206033 2.638912 7 H 2.091152 2.415741 3.486732 4.107270 3.709629 8 H 2.092936 3.043090 2.768212 3.526404 2.453380 9 C 3.095172 3.558019 2.533367 3.451079 2.728745 10 H 3.558019 4.249679 2.858435 3.799074 2.621709 11 C 2.533367 2.858435 1.552998 2.159855 2.170793 12 H 3.451079 3.799074 2.159855 2.410651 2.524347 13 H 2.728745 2.621709 2.170793 2.524347 3.059853 14 C 3.700047 3.913614 3.567769 4.481782 3.906197 15 H 4.491892 4.781737 4.442299 5.420470 4.608385 16 H 3.810651 3.719043 3.866216 4.649891 4.449439 6 7 8 9 10 6 C 0.000000 7 H 1.073344 0.000000 8 H 1.074935 1.824839 0.000000 9 C 3.700047 4.491892 3.810651 0.000000 10 H 3.913614 4.781737 3.719044 1.077380 0.000000 11 C 3.567769 4.442299 3.866216 1.507812 2.195334 12 H 4.481782 5.420470 4.649891 2.130689 2.522392 13 H 3.906197 4.608385 4.449439 2.139234 3.073453 14 C 4.188094 4.732883 4.445964 1.315787 2.072869 15 H 4.732883 5.191919 4.849974 2.091152 2.415741 16 H 4.445964 4.849974 4.929650 2.092936 3.043090 11 12 13 14 15 11 C 0.000000 12 H 1.086679 0.000000 13 H 1.084851 1.751710 0.000000 14 C 2.506811 3.206033 2.638912 0.000000 15 H 3.486732 4.107270 3.709629 1.073344 0.000000 16 H 2.768212 3.526404 2.453380 1.074935 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4822365 2.2995991 1.8338209 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 219.3800340713 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=4687208. SCF Done: E(RHF) = -231.691529136 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. 18 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= 6.81D-15 1.57D-08. Inverted reduced A of dimension 309 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 0.000143058 0.000389655 0.000095887 2 1 -0.000040214 0.000074913 0.000325908 3 6 0.000019655 0.000003902 -0.000040260 4 1 -0.000015006 0.000030510 -0.000003219 5 1 0.000010774 -0.000002991 -0.000040647 6 6 0.000073392 -0.000400060 0.000051700 7 1 0.000015269 -0.000008188 0.000031158 8 1 0.000055391 -0.000087948 -0.000336097 9 6 -0.000142437 0.000389880 -0.000095896 10 1 0.000040333 0.000074842 -0.000325910 11 6 -0.000019649 0.000003934 0.000040260 12 1 0.000015054 0.000030486 0.000003219 13 1 -0.000010779 -0.000002973 0.000040647 14 6 -0.000074028 -0.000399944 -0.000051691 15 1 -0.000015282 -0.000008164 -0.000031158 16 1 -0.000055531 -0.000087852 0.000336099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400060 RMS 0.000157195 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19739 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519064 0.075409 -0.277804 2 1 0 1.615070 0.107854 -1.350387 3 6 0 0.729713 -1.090318 0.262327 4 1 0 1.204833 -2.018850 -0.042851 5 1 0 0.724994 -1.066807 1.346949 6 6 0 2.067304 1.020978 0.454817 7 1 0 2.615243 1.832092 0.014474 8 1 0 1.988243 1.026122 1.526851 9 6 0 -1.518942 0.077834 0.277802 10 1 0 -1.614896 0.110454 1.350385 11 6 0 -0.731448 -1.089161 -0.262304 12 1 0 -1.208045 -2.016929 0.042894 13 1 0 -0.726692 -1.065680 -1.346926 14 6 0 -2.065676 1.024259 -0.454838 15 1 0 -2.612323 1.836253 -0.014513 16 1 0 -1.986606 1.029254 -1.526873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507892 2.195523 0.000000 4 H 2.130697 2.529984 1.086759 0.000000 5 H 2.138931 3.073709 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198764 2.637526 7 H 2.091165 2.415821 3.486709 4.101500 3.708389 8 H 2.093027 3.043185 2.768075 3.514193 2.451227 9 C 3.088395 3.531845 2.534022 3.452224 2.736517 10 H 3.531845 4.210327 2.850073 3.798146 2.619359 11 C 2.534022 2.850073 1.552492 2.159089 2.170580 12 H 3.452224 3.798146 2.159089 2.414402 2.517923 13 H 2.736517 2.619359 2.170580 2.517923 3.060124 14 C 3.712414 3.897396 3.577704 4.486254 3.925154 15 H 4.498695 4.758442 4.450918 5.425247 4.628069 16 H 3.841838 3.721854 3.882295 4.656022 4.472706 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824829 0.000000 9 C 3.712414 4.498695 3.841838 0.000000 10 H 3.897396 4.758442 3.721854 1.077360 0.000000 11 C 3.577704 4.450918 3.882295 1.507892 2.195523 12 H 4.486254 5.425247 4.656022 2.130697 2.529984 13 H 3.925154 4.628069 4.472706 2.138931 3.073709 14 C 4.231904 4.773244 4.512356 1.315827 2.072938 15 H 4.773244 5.227649 4.919077 2.091165 2.415821 16 H 4.512356 4.919077 5.012451 2.093027 3.043185 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198764 2.637526 0.000000 15 H 3.486709 4.101500 3.708389 1.073334 0.000000 16 H 2.768075 3.514193 2.451227 1.074958 1.824829 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): 5.5327516 2.2747877 1.8233715 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 219.2353044898 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=4687208. SCF Done: E(RHF) = -231.691578889 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. 18 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= 6.48D-15 1.56D-08. Inverted reduced A of dimension 309 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 0.000154947 0.000370119 0.000099115 2 1 -0.000028205 0.000063975 0.000328614 3 6 0.000016915 -0.000000217 -0.000031398 4 1 -0.000015076 0.000029881 -0.000000431 5 1 0.000009127 -0.000001698 -0.000039829 6 6 0.000027280 -0.000378081 0.000027448 7 1 0.000012406 -0.000007875 0.000029062 8 1 0.000039539 -0.000076275 -0.000340043 9 6 -0.000154358 0.000370363 -0.000099124 10 1 0.000028307 0.000063923 -0.000328616 11 6 -0.000016915 -0.000000190 0.000031398 12 1 0.000015123 0.000029857 0.000000430 13 1 -0.000009130 -0.000001682 0.000039829 14 6 -0.000027882 -0.000378038 -0.000027440 15 1 -0.000012418 -0.000007856 -0.000029061 16 1 -0.000039661 -0.000076205 0.000340045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378081 RMS 0.000152244 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51170 # 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 0.31436 3 -0.00465 0.62861 4 -0.00965 0.94286 5 -0.01552 1.25708 6 -0.02167 1.57129 7 -0.02767 1.88547 8 -0.03325 2.19959 9 -0.03822 2.51362 10 -0.04255 2.82754 11 -0.04629 3.14145 12 -0.04954 3.45548 13 -0.05240 3.76964 14 -0.05491 4.08389 15 -0.05712 4.39817 16 -0.05907 4.71246 17 -0.06079 5.02677 18 -0.06230 5.34107 19 -0.06364 5.65538 20 -0.06481 5.96968 21 -0.06584 6.28398 22 -0.06674 6.59830 23 -0.06754 6.91262 24 -0.06823 7.22695 25 -0.06884 7.54128 26 -0.06936 7.85561 27 -0.06981 8.16994 28 -0.07018 8.48424 29 -0.07050 8.79851 30 -0.07077 9.11272 31 -0.07099 9.42685 32 -0.07117 9.74090 33 -0.07132 10.05490 34 -0.07145 10.36894 35 -0.07156 10.68305 36 -0.07167 10.99726 37 -0.07176 11.31153 38 -0.07185 11.62583 39 -0.07193 11.94014 40 -0.07201 12.25445 41 -0.07208 12.56876 42 -0.07215 12.88308 43 -0.07221 13.19739 44 -0.07226 13.51170 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519064 0.075409 -0.277804 2 1 0 1.615070 0.107854 -1.350387 3 6 0 0.729713 -1.090318 0.262327 4 1 0 1.204833 -2.018850 -0.042851 5 1 0 0.724994 -1.066807 1.346949 6 6 0 2.067304 1.020978 0.454817 7 1 0 2.615243 1.832092 0.014474 8 1 0 1.988243 1.026122 1.526851 9 6 0 -1.518942 0.077834 0.277802 10 1 0 -1.614896 0.110454 1.350385 11 6 0 -0.731448 -1.089161 -0.262304 12 1 0 -1.208045 -2.016929 0.042894 13 1 0 -0.726692 -1.065680 -1.346926 14 6 0 -2.065676 1.024259 -0.454838 15 1 0 -2.612323 1.836253 -0.014513 16 1 0 -1.986606 1.029254 -1.526873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507892 2.195523 0.000000 4 H 2.130697 2.529984 1.086759 0.000000 5 H 2.138931 3.073709 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198764 2.637526 7 H 2.091165 2.415821 3.486709 4.101500 3.708389 8 H 2.093027 3.043185 2.768075 3.514193 2.451227 9 C 3.088395 3.531845 2.534022 3.452224 2.736517 10 H 3.531845 4.210327 2.850073 3.798146 2.619359 11 C 2.534022 2.850073 1.552492 2.159089 2.170580 12 H 3.452224 3.798146 2.159089 2.414402 2.517923 13 H 2.736517 2.619359 2.170580 2.517923 3.060124 14 C 3.712414 3.897396 3.577704 4.486254 3.925154 15 H 4.498695 4.758442 4.450918 5.425247 4.628069 16 H 3.841838 3.721854 3.882295 4.656022 4.472706 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824829 0.000000 9 C 3.712414 4.498695 3.841838 0.000000 10 H 3.897396 4.758442 3.721854 1.077360 0.000000 11 C 3.577704 4.450918 3.882295 1.507892 2.195523 12 H 4.486254 5.425247 4.656022 2.130697 2.529984 13 H 3.925154 4.628069 4.472706 2.138931 3.073709 14 C 4.231904 4.773244 4.512356 1.315827 2.072938 15 H 4.773244 5.227649 4.919077 2.091165 2.415821 16 H 4.512356 4.919077 5.012451 2.093027 3.043185 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198764 2.637526 0.000000 15 H 3.486709 4.101500 3.708389 1.073334 0.000000 16 H 2.768075 3.514193 2.451227 1.074958 1.824829 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): 5.5327516 2.2747877 1.8233715 ********************************************************************** 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 -0.51982 -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 0.43687 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 -- 1.46271 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 5.267895 0.398271 0.268844 -0.048455 -0.049950 0.548312 2 H 0.398271 0.462423 -0.041344 -0.000441 0.002264 -0.040426 3 C 0.268844 -0.041344 5.459646 0.387636 0.391173 -0.078620 4 H -0.048455 -0.000441 0.387636 0.504488 -0.023300 0.000915 5 H -0.049950 0.002264 0.391173 -0.023300 0.500306 0.001887 6 C 0.548312 -0.040426 -0.078620 0.000915 0.001887 5.185863 7 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396277 8 H -0.054759 0.002328 -0.002003 0.000067 0.002350 0.399826 9 C 0.001075 0.000144 -0.091708 0.003914 -0.001501 0.000818 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C -0.091708 -0.000211 0.246645 -0.044728 -0.041275 0.000742 12 H 0.003914 -0.000032 -0.044728 -0.001539 -0.000989 -0.000048 13 H -0.001501 0.001932 -0.041275 -0.000989 0.002894 0.000118 14 C 0.000818 0.000025 0.000742 -0.000048 0.000118 -0.000011 15 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 16 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 7 8 9 10 11 12 1 C -0.051179 -0.054759 0.001075 0.000144 -0.091708 0.003914 2 H -0.002170 0.002328 0.000144 0.000013 -0.000211 -0.000032 3 C 0.002621 -0.002003 -0.091708 -0.000211 0.246645 -0.044728 4 H -0.000063 0.000067 0.003914 -0.000032 -0.044728 -0.001539 5 H 0.000054 0.002350 -0.001501 0.001932 -0.041275 -0.000989 6 C 0.396277 0.399826 0.000818 0.000025 0.000742 -0.000048 7 H 0.467699 -0.021811 0.000007 0.000000 -0.000071 0.000001 8 H -0.021811 0.471516 0.000060 0.000032 -0.000006 0.000000 9 C 0.000007 0.000060 5.267895 0.398271 0.268844 -0.048455 10 H 0.000000 0.000032 0.398271 0.462423 -0.041344 -0.000441 11 C -0.000071 -0.000006 0.268844 -0.041344 5.459646 0.387636 12 H 0.000001 0.000000 -0.048455 -0.000441 0.387636 0.504488 13 H 0.000000 0.000006 -0.049950 0.002264 0.391173 -0.023300 14 C 0.000009 0.000002 0.548312 -0.040426 -0.078620 0.000915 15 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 -0.000063 16 H 0.000000 0.000000 -0.054759 0.002328 -0.002003 0.000067 13 14 15 16 1 C -0.001501 0.000818 0.000007 0.000060 2 H 0.001932 0.000025 0.000000 0.000032 3 C -0.041275 0.000742 -0.000071 -0.000006 4 H -0.000989 -0.000048 0.000001 0.000000 5 H 0.002894 0.000118 0.000000 0.000006 6 C 0.000118 -0.000011 0.000009 0.000002 7 H 0.000000 0.000009 0.000000 0.000000 8 H 0.000006 0.000002 0.000000 0.000000 9 C -0.049950 0.548312 -0.051179 -0.054759 10 H 0.002264 -0.040426 -0.002170 0.002328 11 C 0.391173 -0.078620 0.002621 -0.002003 12 H -0.023300 0.000915 -0.000063 0.000067 13 H 0.500306 0.001887 0.000054 0.002350 14 C 0.001887 5.185863 0.396277 0.399826 15 H 0.000054 0.396277 0.467699 -0.021811 16 H 0.002350 0.399826 -0.021811 0.471516 Mulliken atomic charges: 1 1 C -0.191789 2 H 0.217192 3 C -0.457340 4 H 0.222575 5 H 0.214034 6 C -0.415689 7 H 0.208625 8 H 0.202393 9 C -0.191789 10 H 0.217192 11 C -0.457340 12 H 0.222575 13 H 0.214034 14 C -0.415689 15 H 0.208625 16 H 0.202393 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025403 3 C -0.020731 6 C -0.004672 9 C 0.025403 11 C -0.020731 14 C -0.004672 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.010918 2 H 0.012441 3 C 0.098514 4 H -0.041564 5 H -0.019438 6 C -0.129369 7 H 0.033175 8 H 0.035323 9 C 0.010918 10 H 0.012441 11 C 0.098514 12 H -0.041564 13 H -0.019438 14 C -0.129369 15 H 0.033175 16 H 0.035323 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023359 2 H 0.000000 3 C 0.037512 4 H 0.000000 5 H 0.000000 6 C -0.060871 7 H 0.000000 8 H 0.000000 9 C 0.023359 10 H 0.000000 11 C 0.037512 12 H 0.000000 13 H 0.000000 14 C -0.060871 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.7042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 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= 0.0030 XZ= -0.5883 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6267 ZZ= 2.5001 XY= 0.0030 XZ= -0.5883 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0183 YYY= -0.6045 ZZZ= 0.0000 XYY= -0.0127 XXY= 7.6819 XXZ= 0.0014 XZZ= 0.0009 YZZ= 1.1671 YYZ= -0.0015 XYZ= 0.9346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1945 YYYY= -258.7909 ZZZZ= -99.8200 XXXY= 0.2264 XXXZ= -38.0087 YYYX= 0.1083 YYYZ= 0.0283 ZZZX= -28.6749 ZZZY= 0.0238 XXYY= -131.7681 XXZZ= -117.7562 YYZZ= -63.0241 XXYZ= 0.0120 YYXZ= -11.5303 ZZXY= 0.0435 N-N= 2.192353044898D+02 E-N=-9.767318916384D+02 KE= 2.312753292929D+02 Exact polarizability: 49.840 0.010 62.045 6.370 -0.005 55.822 Approx polarizability: 36.613 0.013 52.553 4.474 -0.004 52.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154947 0.000370119 0.000099115 2 1 -0.000028205 0.000063975 0.000328614 3 6 0.000016915 -0.000000217 -0.000031398 4 1 -0.000015076 0.000029881 -0.000000431 5 1 0.000009127 -0.000001698 -0.000039829 6 6 0.000027280 -0.000378081 0.000027448 7 1 0.000012406 -0.000007875 0.000029062 8 1 0.000039539 -0.000076275 -0.000340043 9 6 -0.000154358 0.000370363 -0.000099124 10 1 0.000028307 0.000063923 -0.000328616 11 6 -0.000016915 -0.000000190 0.000031398 12 1 0.000015123 0.000029857 0.000000430 13 1 -0.000009130 -0.000001682 0.000039829 14 6 -0.000027882 -0.000378038 -0.000027440 15 1 -0.000012418 -0.000007856 -0.000029061 16 1 -0.000039661 -0.000076205 0.000340045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378081 RMS 0.000152244 This type of calculation cannot be archived. A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 8 minutes 34.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 21:22:18 2013.